From b254ddca78483e6ca8e23c0d8b1cd3ba451046c5 Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Wed, 1 May 2024 15:21:05 -0400 Subject: [PATCH 01/13] windows description read me update --- README.md | 9 ++++++++- 1 file changed, 8 insertions(+), 1 deletion(-) diff --git a/README.md b/README.md index e03a23fe..b2ba61d2 100644 --- a/README.md +++ b/README.md @@ -42,7 +42,14 @@ wsl --install ``` If WSL fails to start properly after reboot, you may need to create virtual disk space for WSL following [these instructions](https://utf9k.net/blog/wsl2-vhd-issue/). -Once the Ubuntu app is successfully installed, you can follow the [Building Thermochimica](#building-thermochimica) instructions below. +When Ubuntu app is successfully installed, run the following. +```bash +sudo apt-get update +``` +```bash +sudo apt install build-essential gfortran liblapack-dev git +``` +Now you can follow the [Building Thermochimica](#building-thermochimica) instructions below. ## Building Thermochimica Clone the repository and navigate to the root Thermochimica directory: From 5d4f98d8c3f35588df4bf38fa5d467ac4ac3134a Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Wed, 1 May 2024 15:25:31 -0400 Subject: [PATCH 02/13] naming convention --- data/C-O.dat | 172 -- data/CaMnS.DAT | 447 ----- data/CsTe.DAT | 233 --- data/CsTe_mod1.DAT | 43 - data/FeCuCbase.dat | 491 ----- data/FeMnCaS_mod1.DAT | 672 ------- data/FeMnCaS_mod2.DAT | 488 ----- data/Kaye_NobleMetals.dat | 582 ------ data/NaCl-AlCl3.dat | 253 --- data/W-Au-Ar-Ne-O_03.dat | 141 -- data/W-Au-Ar-Ne-O_04.dat | 226 --- data/W-Au-Ar-O_01.dat | 91 - data/W-Au-Ar-O_02.dat | 95 - data/kaye-ternaryMiscibility.dat | 273 --- data/subm-2sublatticeTest-mixing.dat | 297 --- data/test14.dat | 2597 -------------------------- test/daily/TestThermo01.F90 | 3 +- test/daily/TestThermo03.F90 | 3 +- test/daily/TestThermo04.F90 | 3 +- test/daily/TestThermo05.F90 | 3 +- test/daily/TestThermo06.F90 | 3 +- test/daily/TestThermo07.F90 | 3 +- test/daily/TestThermo08.F90 | 3 +- test/daily/TestThermo09.F90 | 3 +- test/daily/TestThermo10.F90 | 3 +- test/daily/TestThermo11.F90 | 3 +- test/daily/TestThermo12.F90 | 3 +- test/daily/TestThermo13.F90 | 3 +- test/daily/TestThermo14.F90 | 3 +- test/daily/TestThermo30.F90 | 3 +- test/daily/TestThermo31.F90 | 3 +- test/daily/TestThermo32.F90 | 3 +- test/daily/TestThermo33.F90 | 3 +- test/daily/TestThermo40.F90 | 3 +- test/daily/TestThermo41.F90 | 3 +- test/daily/TestThermo42.F90 | 4 +- test/daily/TestThermo43.F90 | 3 +- test/daily/TestThermo44.F90 | 3 +- test/daily/TestThermo45.F90 | 3 +- test/daily/TestThermo46.F90 | 4 +- test/daily/TestThermo47.F90 | 3 +- test/daily/TestThermo48.F90 | 3 +- test/daily/TestThermo49.F90 | 3 +- test/daily/TestThermo50.F90 | 3 +- test/daily/TestThermo51.F90 | 3 +- test/daily/TestThermo52.F90 | 3 +- test/daily/TestThermo53.F90 | 3 +- test/daily/TestThermo54.F90 | 3 +- test/daily/TestThermo56.F90 | 3 +- test/daily/TestThermo57.F90 | 1 + test/daily/TestThermo58.F90 | 1 + test/daily/TestThermo59.F90 | 1 + test/daily/TestThermo60.F90 | 1 + test/daily/TestThermo61.F90 | 1 + test/daily/TestThermo62.F90 | 2 +- test/daily/TestThermo63.F90 | 2 +- test/daily/TestThermo65.F90 | 3 +- test/daily/TestThermo72.F90 | 3 +- test/daily/TestThermo73.F90 | 3 +- test/daily/TestThermo74.F90 | 3 +- test/daily/TestThermo75.F90 | 3 +- test/daily/TestThermo76.F90 | 3 +- test/daily/TestThermo80.F90 | 3 +- test/daily/TestThermo81.F90 | 3 +- test/daily/TestThermo82.F90 | 3 +- test/daily/TestThermo83.F90 | 3 +- test/daily/TestThermo84.F90 | 3 +- test/daily/TestThermo85.F90 | 3 +- test/daily/TestThermo86.F90 | 3 +- test/daily/TestThermo87.F90 | 3 +- test/daily/TestThermo88.F90 | 5 +- test/daily/TestThermo89.F90 | 3 +- 72 files changed, 107 insertions(+), 7154 deletions(-) delete mode 100644 data/C-O.dat delete mode 100644 data/CaMnS.DAT delete mode 100644 data/CsTe.DAT delete mode 100644 data/CsTe_mod1.DAT delete mode 100644 data/FeCuCbase.dat delete mode 100644 data/FeMnCaS_mod1.DAT delete mode 100644 data/FeMnCaS_mod2.DAT delete mode 100644 data/Kaye_NobleMetals.dat delete mode 100644 data/NaCl-AlCl3.dat delete mode 100644 data/W-Au-Ar-Ne-O_03.dat delete mode 100644 data/W-Au-Ar-Ne-O_04.dat delete mode 100644 data/W-Au-Ar-O_01.dat delete mode 100644 data/W-Au-Ar-O_02.dat delete mode 100644 data/kaye-ternaryMiscibility.dat delete mode 100644 data/subm-2sublatticeTest-mixing.dat delete mode 100644 data/test14.dat diff --git a/data/C-O.dat b/data/C-O.dat deleted file mode 100644 index 87545fec..00000000 --- a/data/C-O.dat +++ /dev/null @@ -1,172 +0,0 @@ - System O-C - 2 1 12 4 - O C - 15.99940000 12.01070000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - gas_ideal - IDMX - C - 4 3 0.0 1.0 - 2600.0000 712234.84 -11.891684 -21.741391 0.47346994E-03 - -.53611800E-07 -28855.579 - 1 -386.20250 99.00 - 6000.0000 1207023.0 -98.547935 -15.608903 0.00000000 - 0.00000000 -29392513. - 2 6562.6344 0.50 -91434.292 99.00 - 6001.0000 701947.43 2.8618228 -23.183583 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - C2 - 4 3 0.0 2.0 - 800.00000 871764.76 303.15125 -61.761335 0.00000000 - 0.00000000 -3625790.5 - 2 -3989.6220 0.50 0.18740113E+09 -2.00 - 6000.0000 660845.42 577.82306 -86.913591 0.18602205E-02 - -.55497861E-07 2311422.7 - 2 50919.010 99.00 -11873.025 0.50 - 6001.0000 792616.68 135.07245 -46.616551 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - C3 - 4 3 0.0 3.0 - 1500.0000 723423.86 845.05778 -121.92070 0.38058599E-02 - 0.00000000 543160.92 - 2 36528.039 99.00 -13274.987 0.50 - 6000.0000 785920.96 310.21610 -68.644142 0.00000000 - 0.00000000 1363274.3 - 2 8705.9429 99.00 -3803.8336 0.50 - 6001.0000 771494.48 181.33567 -57.742574 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - C4 - 4 3 0.0 4.0 - 1400.0000 922816.78 1115.1861 -160.26358 0.54306211E-02 - 0.00000000 344608.30 - 2 21259.177 99.00 -11768.944 0.50 - 6000.0000 977846.25 372.38730 -85.937369 0.00000000 - 0.00000000 2832263.4 - 2 -11212.104 99.00 930.64079 0.50 - 6001.0000 922640.55 385.92943 -86.914967 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - C5 - 4 3 0.0 5.0 - 1400.0000 917676.53 1496.0821 -206.81334 0.69790477E-02 - 0.00000000 532674.46 - 2 27433.257 99.00 -15301.437 0.50 - 6000.0000 992263.13 530.96948 -110.35172 0.00000000 - 0.00000000 3724647.1 - 2 -15513.530 99.00 1289.6211 0.50 - 6001.0000 915786.51 549.89052 -111.72145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O - 4 3 1.0 0.0 - 2200.0000 242682.20 -30.020448 -19.964968 -.13194946E-03 - 0.61589319E-08 -29327.439 - 1 83.809856 0.50 - 6000.0000 -84471.471 186.78944 -38.050669 0.00000000 - 0.00000000 12120739. - 2 70811.436 99.00 -8330.8535 0.50 - 6001.0000 236685.00 -8.3771889 -22.291487 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O2 - 4 4 2.0 0.0 - 1000.0000 -5219.3324 -12.179856 -26.924057 -.84893408E-02 - 0.11276942E-05 -114664.63 - 1 -316.64663 0.50 - 4000.0000 -389938.78 638.67678 -89.681327 0.72372244E-03 - 0.00000000 9341343.0 - 2 -16506.149 0.50 95803.960 99.00 - 6000.0000 -8951197.1 2742.7612 -249.17312 0.00000000 - 0.00000000 0.59248921E+09 - 2 -139742.68 0.50 1674792.2 99.00 - 6001.0000 -42014.302 116.92408 -44.371534 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O3 - 4 3 3.0 0.0 - 1900.0000 200310.28 315.13014 -76.555764 0.46115697E-02 - -.32267167E-06 -821844.45 - 1 -15871.007 99.00 - 6000.0000 -95706.532 344.94952 -73.713624 0.00000000 - 0.00000000 9320171.5 - 2 47079.583 99.00 -6138.3410 0.50 - 6001.0000 107048.81 191.83924 -61.231023 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - CO - 4 3 1.0 1.0 - 1700.0000 -203680.54 609.35468 -90.753584 0.31175713E-02 - 0.00000000 770627.67 - 2 32063.316 99.00 -10357.020 0.50 - 6000.0000 -224220.54 142.21490 -44.086320 0.00000000 - 0.00000000 5816543.2 - 2 20893.908 99.00 -2749.1074 0.50 - 6001.0000 -133600.03 72.371771 -38.372791 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - C2O - 4 3 1.0 2.0 - 2300.0000 231186.62 664.35777 -107.49204 0.18364932E-02 - 0.00000000 413854.90 - 2 19637.467 99.00 -8280.8929 0.50 - 6000.0000 276457.54 102.96587 -54.804651 0.00000000 - 0.00000000 10638866. - 2 -14952.771 99.00 3832.3311 0.50 - 6001.0000 257586.58 214.98181 -64.090270 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - CO2 - 4 3 2.0 1.0 - 1900.0000 -415578.81 642.65849 -103.34460 0.23713031E-02 - 0.00000000 20124.522 - 2 -6993.1489 0.50 11004.741 99.00 - 6000.0000 402917.74 -923.17324 49.197241 0.00000000 - 0.00000000 -21647150. - 3 -.82448878 1.50 30319.476 0.50 -196911.68 99.00 - 6001.0000 -439389.21 251.60871 -64.940924 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - C3O2 - 4 3 2.0 3.0 - 1400.0000 -233348.58 1753.8120 -234.75261 0.83038458E-02 - 0.00000000 1214665.1 - 2 53046.991 99.00 -21646.368 0.50 - 6000.0000 -54630.888 487.70053 -109.73369 0.00000000 - 0.00000000 2913316.3 - 2 -20511.152 99.00 1708.0096 0.50 - 6001.0000 -157027.98 513.96765 -111.66589 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - C_Graphite(s) - 4 3 0.0 1.0 - 1000.0000 20210.977 515.67115 -61.179098 0.40088454E-02 - 0.00000000 -412784.99 - 2 -4096.0558 0.50 1100795.9 -2.00 - 6000.0000 -13835.847 176.39550 -24.778075 -.47936188E-03 - 0.00000000 1441704.2 - 1 -158.76941 0.50 - 6001.0000 -33206.295 219.62603 -29.937896 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - C_diamond(s2) - 4 2 0.0 1.0 - 3000.0000 30879.186 209.52835 -28.008000 -.21380000E-03 - 0.00000000 -155590.00 - 1 -7729.5000 99.00 - 3001.0000 -17678.685 194.34620 -26.748876 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - C # - 4 1 0.0 1.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O # - 4 1 1.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/CaMnS.DAT b/data/CaMnS.DAT deleted file mode 100644 index d67fab38..00000000 --- a/data/CaMnS.DAT +++ /dev/null @@ -1,447 +0,0 @@ - System CA-MN-S generated from TDB file by OC 6.005 2021.09.14 : 08.55 - 3 8 8 6 6 2 3 3 2 2 5 - Ca Mn S - 40.07800000 54.93800000 32.06600000 -6 1 2 3 4 5 6 -6 1 2 3 4 5 6 -GAS = MIXTURE PHASE = 1 -IDMX -S - 4 3 0.00 0.00 1.00 - 1000.0000 269797.37 2.2810291 -24.704710 0.37513720E-02 -0.54888717E-06 3450.3165 - 1 0.00000000 0.00 - 3400.0000 273925.00 -38.495866 -18.817480 -0.23003530E-03 -0.11870997E-07 -570436.50 - 1 0.00000000 0.00 - 6000.0000 257401.53 -0.94396721 -23.059310 -0.59854600E-06 0.20296117E-08 9368165.0 - 1 0.00000000 0.00 -S2 - 4 3 0.00 0.00 2.00 - 1000.0000 117374.55 2.9862956 -33.096780 -0.23254640E-02 0.18548017E-06 128593.60 - 1 0.00000000 0.00 - 3400.0000 117352.44 2.5038326 -33.047440 -0.21150245E-02 0.91660233E-07 175718.45 - 1 0.00000000 0.00 - 6000.0000 124361.09 14.518289 -35.192300 -0.59309250E-03 -0.75425933E-08 -7484105.0 - 1 0.00000000 0.00 -S3 - 4 2 0.00 0.00 3.00 - 1000.0000 126744.32 83.843568 -51.945610 -0.43385055E-02 0.66830033E-06 276938.30 - 1 0.00000000 0.00 - 6000.0000 123958.87 118.72043 -57.162420 -0.72907900E-05 0.24256683E-09 558805.00 - 1 0.00000000 0.00 -S4 - 4 2 0.00 0.00 4.00 - 900.0000 109847.44 203.90496 -71.679660 -0.90411550E-02 0.14714888E-05 505278.00 - 1 0.00000000 0.00 - 6000.0000 104526.08 272.79356 -82.050280 -0.18281010E-04 0.61980333E-09 1023588.5 - 1 0.00000000 0.00 -S5 - 4 3 0.00 0.00 5.00 - 900.0000 106276.07 170.26340 -73.990220 -0.35336475E-01 0.57687283E-05 227070.60 - 1 0.00000000 0.00 - 2800.0000 75139.885 544.89105 -129.53700 0.78790150E-02 -0.43261033E-06 3425257.0 - 1 0.00000000 0.00 - 6000.0000 114904.75 339.94576 -102.98010 0.22587700E-04 -0.79250250E-09 -7832715.0 - 1 0.00000000 0.00 -S6 - 4 3 0.00 0.00 6.00 - 1600.0000 57214.796 523.24074 -129.18380 -0.41523560E-03 -0.42713167E-06 779118.50 - 1 0.00000000 0.00 - 4200.0000 8925.7240 728.50904 -154.33630 0.20311780E-02 -0.17761350E-07 14908280. - 1 0.00000000 0.00 - 6000.0000 43158.785 657.51185 -146.39350 0.15928905E-02 -0.33460833E-07 -8046775.0 - 1 0.00000000 0.00 -S7 - 4 2 0.00 0.00 7.00 - 1500.0000 59623.003 634.18253 -152.29390 -0.31028470E-02 0.36615317E-06 940068.00 - 1 0.00000000 0.00 - 6000.0000 56671.325 666.28810 -156.95910 -0.24414170E-05 0.72853200E-10 1284129.5 - 1 0.00000000 0.00 -S8 - 4 4 0.00 0.00 8.00 - 800.0000 45619.029 695.99667 -165.19870 -0.10988600E-01 -0.13887568E-05 753634.00 - 1 0.00000000 0.00 - 1500.0000 22301.585 822.41812 -180.00910 -0.20252625E-01 0.30454300E-05 4785936.0 - 1 0.00000000 0.00 - 3900.0000 28125.336 992.47020 -207.71990 0.61396350E-02 -0.25797767E-06 -2943090.0 - 1 0.00000000 0.00 - 6000.0000 82396.411 766.11213 -179.34390 -0.25802190E-03 0.51717283E-08 -21845450. - 1 0.00000000 0.00 -IONIC_LIQ = MIXTURE PHASE = 2 -SUBI -Ca+2:S-2 - 4 8 2.00 0.00 2.00 - 388.3600 -822557.41 378.05057 -63.635600 -0.59467100E-01 -0.49884000E-06 -495038.00 - 1 0.00000000 0.00 - 428.1500 -11384921. 237121.44 -39557.428 65.563291 -0.20442833E-01 0.52907985E+09 - 1 0.00000000 0.00 - 432.2500 -17164545. 640050.43 -115247.23 270.58679 -0.10599467 -267148.00 - 1 0.00000000 0.00 - 453.1500 -1253371.9 15739.951 -2776.3276 5.6678609 -0.20276067E-02 -267148.00 - 1 0.00000000 0.00 - 500.0000 -629474.56 -2450.4613 373.28840 -0.52859210 0.10376700E-03 -16671548. - 1 0.00000000 0.00 - 717.0000 -625486.54 -2538.8331 387.94104 -0.55171374 0.11044361E-03 -16864786. - 1 0.00000000 0.00 - 1115.0000 -824346.23 486.60904 -81.974957 -0.45330740E-01 0.66766060E-05 -460386.00 - 1 0.00000000 0.00 - 6000.0000 -845333.82 827.85784 -134.00000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Ca+2:Va - 4 3 1.00 0.00 0.00 - 500.0000 5844.8460 62.483800 -16.313800 -0.11104550E-01 0.0000000 -133574.00 - 1 0.00000000 0.00 - 1115.0000 7838.8560 18.297900 -8.9874787 -0.22665370E-01 0.33383030E-05 -230193.00 - 1 0.00000000 0.00 - 2000.0000 -2654.9380 188.92230 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn+2:S-2 - 4 1 0.00 2.00 2.00 - 6000.0000 -408180.00 450.12000 -94.560000 -0.88800000E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn+2:Va - 4 2 0.00 1.00 0.00 - 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 - 1 0.00000000 0.00 - 6000.0000 -9993.9000 299.03600 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 - 2 3 - Ca+2 Mn+2 - S-2 Va S - 2 - 2.0000 2.00000 - -2.0000 -1.0000 0.00000 - 1 1 1 2 2 2 - 1 2 3 1 2 3 - 3 - 1 2 3 2 - -65000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -40000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 4 1 - 17331.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 5 1 - 100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 2 4 1 - 47000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 4 2 - 137000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -11400.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 2 - 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 - -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 - IONIC_LIQ = MIXTURE PHASE = 2 -SUBI -Ca+2:S-2 - 4 8 2.00 0.00 2.00 - 388.3600 -822557.41 378.05057 -63.635600 -0.59467100E-01 -0.49884000E-06 -495038.00 - 1 0.00000000 0.00 - 428.1500 -11384921. 237121.44 -39557.428 65.563291 -0.20442833E-01 0.52907985E+09 - 1 0.00000000 0.00 - 432.2500 -17164545. 640050.43 -115247.23 270.58679 -0.10599467 -267148.00 - 1 0.00000000 0.00 - 453.1500 -1253371.9 15739.951 -2776.3276 5.6678609 -0.20276067E-02 -267148.00 - 1 0.00000000 0.00 - 500.0000 -629474.56 -2450.4613 373.28840 -0.52859210 0.10376700E-03 -16671548. - 1 0.00000000 0.00 - 717.0000 -625486.54 -2538.8331 387.94104 -0.55171374 0.11044361E-03 -16864786. - 1 0.00000000 0.00 - 1115.0000 -824346.23 486.60904 -81.974957 -0.45330740E-01 0.66766060E-05 -460386.00 - 1 0.00000000 0.00 - 6000.0000 -845333.82 827.85784 -134.00000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Ca+2:Va - 4 3 1.00 0.00 0.00 - 500.0000 5844.8460 62.483800 -16.313800 -0.11104550E-01 0.0000000 -133574.00 - 1 0.00000000 0.00 - 1115.0000 7838.8560 18.297900 -8.9874787 -0.22665370E-01 0.33383030E-05 -230193.00 - 1 0.00000000 0.00 - 2000.0000 -2654.9380 188.92230 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn+2:S-2 - 4 1 0.00 2.00 2.00 - 6000.0000 -408180.00 450.12000 -94.560000 -0.88800000E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn+2:Va - 4 2 0.00 1.00 0.00 - 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 - 1 0.00000000 0.00 - 6000.0000 -9993.9000 299.03600 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 - 2 3 - Ca+2 Mn+2 - S-2 Va S - 2 - 2.0000 2.00000 - -2.0000 -1.0000 0.00000 - 1 1 1 2 2 2 - 1 2 3 1 2 3 - 3 - 1 2 3 2 - -65000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -40000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 4 1 - 17331.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 5 1 - 100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 2 4 1 - 47000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 4 2 - 137000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -11400.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 2 - 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 - -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -ALABANDITE = MIXTURE PHASE = 2 -SUBL -Ca:S - 4 4 1.00 0.00 1.00 - 368.3000 -486184.02 185.41603 -27.320800 -0.37633550E-01 0.77543330E-05 -133574.00 - 1 0.00000000 0.00 - 1115.0000 -487468.83 224.69119 -34.255639 -0.21999675E-01 0.14025580E-05 -93664.000 - 1 0.00000000 0.00 - 1300.0000 -589818.20 951.87899 -132.23409 0.12838689E-01 0.15875800E-06 18285450. - 1 0.00000000 0.00 - 2000.0000 -583304.428 857.202066 -114.292247 0.023733814 -1.2438E-06 18245540 - 1 0.00000000 0.00 -Mn:S - 4 1 0.00 1.00 1.00 - 2000.0000 -230200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 - 2 - 1.00000 1.00000 - 2 1 - Ca Mn - S - 1 2 - 1 1 - 3 - 1 2 3 2 - 33480.000 -7.2400000 0.0000000 0.0000000 0.0000000 0.0000000 - 3230.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -BCC_A2 = MIXTURE PHASE = 2 -SUBLM -1.000000 0.280000 -Ca:Va - 4 4 1.00 0.00 0.00 - 716.0000 -7020.8520 142.97016 -28.254100 0.72326000E-02 -0.45002170E-05 60578.000 - 1 0.00000000 0.00 - 1115.0000 1640.4750 1.9996940 -6.2760000 -0.16192100E-01 0.0000000 -523000.00 - 1 0.00000000 0.00 - 3000.0000 -142331.10 1023.5490 -143.87270 0.32543127E-01 -0.17040790E-05 25353771. - 1 0.00000000 0.00 - 3001.0000 321.63000 189.43306 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn:Va -16 2 0.00 1.00 0.00 - 1519.0000 -23188.830 307.70430 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.12651520E+31 -9.00 - 2000.0000 5544.5800 -4.5605000 0.0000000 0.0000000 0.0000000 0.0000000 - 1 -0.39169500E+30 -9.00 - -580.00000 -0.27000000 -S:Va - 4 2 0.00 0.00 1.00 - 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 - 2 - 1.00000 3.00000 - 3 1 - Ca Mn S - Va - 1 2 3 - 1 1 1 - 0 = end of magnetic excess parameters - 3 - 1 2 4 1 - 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -FCC_A1 = MIXTURE PHASE = 2 -SUBLM -0.333333 0.280000 -Ca:Va - 4 3 1.00 0.00 0.00 - 1115.0000 -4955.0620 72.794266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 - 1 0.00000000 0.00 - 3000.0000 -107304.43 799.98207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. - 1 0.00000000 0.00 - 3001.0000 -3703.1200 192.63995 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn:Va -16 2 0.00 1.00 0.00 - 1519.0000 -26070.100 309.66640 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.38619600E+31 -9.00 - 2000.0000 2663.3100 -2.5984000 0.0000000 0.0000000 0.0000000 0.0000000 - 1 0.22051130E+31 -9.00 - -1620.0000 -1.8600000 -S:Va - 4 2 0.00 0.00 1.00 - 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 - 2 - 1.00000 1.00000 - 3 1 - Ca Mn S - Va - 1 2 3 - 1 1 1 - 0 = end of magnetic excess parameters - 3 - 1 2 4 1 - 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -HCP_A3 = MIXTURE PHASE = 2 -SUBLM -0.333333 0.280000 -Ca:Va - 4 3 1.00 0.00 0.00 - 1115.0000 -4455.0620 73.494266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 - 1 0.00000000 0.00 - 3000.0000 -106804.43 800.68207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. - 1 0.00000000 0.00 - 3001.0000 -3203.1200 193.33995 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn:Va -16 2 0.00 1.00 0.00 - 1519.0000 -4439.3000 133.00700 -24.517700 -0.60000000E-02 0.0000000 69600.000 - 1 0.00000000 0.00 - 2000.0000 -27070.100 310.78940 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.38619600E+31 -9.00 - -1620.0000 -1.8600000 - 2 - 1.00000 0.50000 - 2 1 - Ca Mn - Va - 1 2 - 1 1 - 0 = end of magnetic excess parameters - 3 - 1 2 3 1 - 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -PYRRHOTITE = MIXTURE PHASE = 2 -SUBL -Mn:S - 4 1 0.00 1.00 1.00 - 6000.0000 -213200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 -Va:S - 4 2 0.00 0.00 1.00 - 368.3000 253371.04 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 6000.0000 252086.23 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 - 2 - 1.00000 1.00000 - 2 1 - Mn Va - S - 1 2 - 1 1 - 0 - CBCC_A12 = COMPOUND PHASE = 1.0000 -4 2 0.00 1.00 0.00 - 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 - 1 0.00000000 0.00 - 2000.0000 -28733.410 312.26480 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.16568470E+31 -9.00 - CUB_A13 = COMPOUND PHASE = 1.0000 - 4 2 0.00 1.00 0.00 - 1519.0000 -28290.760 311.29330 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.39675700E+31 -9.00 - 2000.0000 442.65000 -0.97150000 0.0000000 0.0000000 0.0000000 0.0000000 - 1 0.23107230E+31 -9.00 - MONOCLINIC = COMPOUND PHASE = 1.0000 - 4 3 0.00 0.00 1.00 - 388.3600 -5725.4220 89.544275 -17.413000 -0.99393500E-02 -0.70062000E-07 1250.0000 - 1 0.00000000 0.00 - 1300.0000 -7455.0080 114.78294 -21.153140 -0.85661630E-02 0.11124840E-05 122167.00 - 1 0.00000000 0.00 - 1301.0000 -11779.415 186.69906 -32.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 - ORTHORHOMBIC_S = COMPOUND PHASE = 1.0000 - 4 2 0.00 0.00 1.00 - 368.3000 -5228.9560 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 1301.0000 -6513.7690 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 - PYRITE = COMPOUND PHASE = 1.0000 - 4 3 0.00 1.00 2.00 - 368.3000 -242573.19 237.18752 -45.472200 -0.60405680E-01 0.15508666E-04 69827.000 - 1 0.00000000 0.00 - 1300.0000 -245142.82 315.73784 -59.341878 -0.29137930E-01 0.28051160E-05 149647.00 - 1 0.00000000 0.00 - 2000.0000 -265760.95 497.94364 -83.883678 -0.21790250E-01 0.28051160E-05 79820.000 - 1 0.16568470E+31 -9.00 -################################################### diff --git a/data/CsTe.DAT b/data/CsTe.DAT deleted file mode 100644 index db80b954..00000000 --- a/data/CsTe.DAT +++ /dev/null @@ -1,233 +0,0 @@ - System CS-TE generated from TDB file by OC 6.005 2021.09.02 : 20.53 - 2 3 14 3 2 11 - Cs Te - 132.91000000 127.60000000 -6 1 2 3 4 5 6 -6 1 2 3 4 5 6 -GAS = MIXTURE PHASE = 1 -IDMX -Cs - 4 4 1.00 0.00 - 1600.0000 70221.186 -34.943262 -21.012250 0.23869595E-03 -0.41704567E-07 4922.4480 - 1 0.00000000 0.00 - 3400.0000 65030.962 16.037320 -28.236640 0.41988735E-02 -0.42277100E-06 522968.50 - 1 0.00000000 0.00 - 5300.0000 366608.61 -1031.6439 100.10230 -0.20285495E-01 0.46132900E-06 -0.13338130E+09 - 1 0.00000000 0.00 - 6000.0000 21277.425 -330.32731 20.431070 -0.12545005E-01 0.33277983E-06 0.13752290E+09 - 1 0.00000000 0.00 -Cs2 - 4 5 2.00 0.00 - 700.0000 100114.05 -81.875234 -29.192100 -0.15842410E-01 0.44110350E-05 -87527.950 - 1 0.00000000 0.00 - 1700.0000 76365.616 232.86867 -76.742260 0.26454175E-01 -0.26421833E-05 2135020.0 - 1 0.00000000 0.00 - 3000.0000 250375.53 -857.02087 68.806630 -0.28077265E-01 0.12232853E-05 -37126965. - 1 0.00000000 0.00 - 4900.0000 -161131.90 641.49282 -115.76580 0.84194450E-02 -0.11690215E-06 0.13370865E+09 - 1 0.00000000 0.00 - 6000.0000 -155428.03 692.77374 -122.88900 0.10697520E-01 -0.21101800E-06 0.11397085E+09 - 1 0.00000000 0.00 -Cs2Te - 4 1 2.00 1.00 - 6000.0000 -84295.400 33.708600 -58.196000 -0.32000000E-05 0.46500000E-09 21465.000 - 2 -0.42666700E-13 4.00 0.16700000E-17 5.00 -Cs2Te2 - 4 1 2.00 2.00 - 6000.0000 -142735.00 104.63300 -83.141000 -0.90000000E-06 0.35000000E-10 36670.000 - 1 0.00000000 0.00 -Cs2Te3 - 4 1 2.00 3.00 - 6000.0000 -169753.00 202.28900 -108.06600 -0.13700000E-04 0.20233400E-08 64435.000 - 2 -0.18808300E-12 4.00 0.74400000E-17 5.00 -CsTe - 4 3 1.00 1.00 - 900.0000 50214.100 27.503100 -46.534000 0.33341500E-02 0.22775800E-05 147835.00 - 2 -0.17215100E-08 4.00 0.37754700E-12 5.00 - 2700.0000 53805.900 -3.8423800 -42.363000 0.47583000E-02 -0.12801900E-05 -307825.00 - 2 0.19991900E-09 4.00 -0.13208700E-13 5.00 - 6000.0000 50765.800 -26.551100 -38.275000 -0.10286000E-02 0.12249100E-06 1963110.0 - 2 -0.79092700E-11 4.00 0.21986000E-15 5.00 -CsTe2 - 4 1 1.00 2.00 - 6000.0000 -1041.8548 34.027400 -58.136820 0.60000000E-04 -0.15430000E-07 40665.830 - 2 -0.25384000E-11 4.00 0.18386000E-15 5.00 -Te - 4 3 0.00 1.00 - 500.0000 203253.65 -43.490755 -20.786000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 - 1000.0000 202890.83 -36.738880 -21.872700 0.14553700E-02 -0.36763167E-06 22851.600 - 1 0.00000000 0.00 - 6000.0000 207495.82 -82.600489 -15.280100 -0.27208900E-02 0.12593817E-06 -577900.00 - 1 0.00000000 0.00 -Te2 - 4 4 0.00 2.00 - 500.0000 152454.33 -19.557527 -35.700700 0.75350000E-03 -0.27257167E-05 0.0000000 - 1 0.00000000 0.00 - 1000.0000 156375.72 -103.31957 -21.905300 -0.20187900E-01 0.31063000E-05 -200257.00 - 1 0.00000000 0.00 - 2100.0000 134747.83 144.89094 -58.443600 0.70228000E-02 -0.66661833E-06 2176970.0 - 1 0.00000000 0.00 - 6000.0000 153116.36 -3.9123818 -38.032100 -0.18016950E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 -Te3 - 4 1 0.00 3.00 - 6000.0000 185372.13 54.592443 -58.183270 -0.44297250E-05 0.17586050E-09 75005.750 - 1 0.00000000 0.00 -Te4 - 4 1 0.00 4.00 - 6000.0000 191687.28 179.00570 -83.113780 -0.76935700E-05 0.30757867E-09 127261.65 - 1 0.00000000 0.00 -Te5 - 4 1 0.00 5.00 - 6000.0000 187059.01 263.05525 -108.07040 -0.43339235E-05 0.17180750E-09 111272.65 - 1 0.00000000 0.00 -Te6 - 4 1 0.00 6.00 - 6000.0000 186040.76 400.85694 -133.01600 -0.37411620E-05 0.14970055E-09 128382.55 - 1 0.00000000 0.00 -Te7 - 4 1 0.00 7.00 - 6000.0000 206091.40 501.61041 -157.95500 -0.48513465E-05 0.19268583E-09 156512.65 - 1 0.00000000 0.00 -IONIC_LIQUID = MIXTURE PHASE = 2 -SUBI -Cs+:Va - 4 2 1.00 0.00 - 301.5900 -15282.679 429.96875 -90.521258 0.20294220 -0.12790767E-03 245245.00 - 1 -0.35686700E-17 7.00 - 6000.0000 -11454.038 211.72884 -46.727330 0.20432690E-01 -0.40748460E-05 181528.00 - 1 0.00000000 0.00 -Cs2Te * 1.00 - 4 1 2.00 1.00 - 6000.0000 -350241.00 282.54823 -73.043000 -0.91226000E-02 0.73432900E-06 17688.000 - 1 0.00000000 0.00 -Te * 1.00 - 4 4 -0.00 1.00 - 626.4900 -17554.731 685.87764 -126.31800 0.22194350 -0.94207500E-04 827930.00 - 1 0.00000000 0.00 - 722.6600 -3165763.5 46756.357 -7196.4100 7.0977500 -0.13069283E-02 0.25805100E+09 - 1 0.00000000 0.00 - 1150.0000 180326.96 -1500.5791 202.74300 -0.14201600 0.16129733E-04 -24238450. - 1 0.00000000 0.00 - 1600.0000 6328.6870 148.70830 -32.559600 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 - 1 3 - Cs+ - Va Cs2Te Te - 2 - 1.00000 - 1.0000 0.0000 0.00000 - 1 1 1 - 1 2 3 - 3 - 1 3 4 3 - -62848.000 -41.615000 0.0000000 0.0000000 0.0000000 0.0000000 - 50917.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -11938.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -FCC_A1 = MIXTURE PHASE = 2 -SUBLM -0.333333 0.280000 -Cs:Te - 4 1 1.00 1.00 - 6000.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Cs:Va - 4 2 1.00 0.00 - 301.5900 -16873.820 438.19979 -90.521258 0.20294220 -0.12790767E-03 245245.00 - 1 0.00000000 0.00 - 2000.0000 -13053.817 219.98996 -46.727330 0.20432690E-01 -0.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - 2 - 1.00000 1.00000 - 1 2 - Cs - Te Va - 1 1 - 1 2 - 0 = end of magnetic excess parameters - 0 - BCC_A2 = COMPOUND PHASE = 1.0000 -4 2 1.00 0.00 - 301.5900 -17373.820 436.89979 -90.521258 0.20294220 -0.12790767E-03 245245.00 - 1 0.00000000 0.00 - 2000.0000 -13553.817 218.68995 -46.727330 0.20432690E-01 -0.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - B_CS2TE = COMPOUND PHASE = 1.0000 - 4 1 2.00 1.00 - 6000.0000 -373671.00 304.43623 -73.043000 -0.91226000E-02 0.73432900E-06 17688.000 - 1 0.00000000 0.00 - B_CSTE = COMPOUND PHASE = 1.0000 - 4 4 1.00 0.96 - 301.5900 -214334.71 614.26577 -124.76321 0.21814318 -0.13293847E-03 394059.40 - 1 0.00000000 0.00 - 722.6600 -210514.71 396.05593 -80.969282 0.35633666E-01 -0.91056463E-05 330342.40 - 1 0.78016000E+22 -9.00 - 1150.0000 -191597.65 95.923197 -34.243490 -0.14353966E-01 0.73126632E-06 -1053809.6 - 1 0.78016000E+22 -9.00 - 6000.0000 -212661.91 387.92313 -77.984546 0.20432690E-01 -0.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - CS2TE = COMPOUND PHASE = 1.0000 - 4 1 2.00 1.00 - 6000.0000 -375621.00 306.61500 -73.043000 -0.91226000E-02 0.73432900E-06 17688.000 - 1 0.00000000 0.00 - CS2TE3 = COMPOUND PHASE = 1.0000 - 4 4 2.00 3.00 - 301.5900 -474915.28 1434.7823 -288.04862 0.45338745 -0.27153659E-03 955535.00 - 1 0.00000000 0.00 - 722.6600 -467275.27 998.36259 -200.46076 0.88368430E-01 -0.23870943E-04 828101.00 - 1 0.15603200E+23 -9.00 - 1150.0000 -408159.45 60.447791 -54.442661 -0.67842920E-01 0.68694090E-05 -3497374.0 - 1 0.15603200E+23 -9.00 - 6000.0000 -473985.28 972.94759 -191.13346 0.40865380E-01 -0.81496920E-05 363056.00 - 1 0.15603200E+23 -9.00 - CS2TE5 = COMPOUND PHASE = 1.0000 - 4 4 2.00 5.00 - 301.5900 -497130.04 1785.8340 -359.38602 0.48505615 -0.28201742E-03 1265565.0 - 1 0.00000000 0.00 - 722.6600 -489490.03 1349.4144 -271.79816 0.12003713 -0.34351777E-04 1138131.0 - 1 0.15603200E+23 -9.00 - 1150.0000 -390963.66 -213.77696 -28.434661 -0.14031512 0.16882143E-04 -6070994.0 - 1 0.15603200E+23 -9.00 - 6000.0000 -500673.38 1307.0560 -256.25266 0.40865380E-01 -0.81496920E-05 363056.00 - 1 0.15603200E+23 -9.00 - CS5TE3 = COMPOUND PHASE = 1.0000 - 4 1 5.00 3.00 - 6000.0000 -967568.60 892.10800 -206.82900 -0.21937000E-01 0.0000000 1040000.0 - 1 0.00000000 0.00 - CSTE = COMPOUND PHASE = 1.0000 - 4 4 1.00 0.96 - 301.5900 -217742.71 618.30377 -124.76321 0.21814318 -0.13293847E-03 394059.40 - 1 0.00000000 0.00 - 722.6600 -213922.71 400.09393 -80.969282 0.35633666E-01 -0.91056463E-05 330342.40 - 1 0.78016000E+22 -9.00 - 1150.0000 -195005.65 99.961197 -34.243490 -0.14353966E-01 0.73126632E-06 -1053809.6 - 1 0.78016000E+22 -9.00 - 6000.0000 -216069.91 391.96113 -77.984546 0.20432690E-01 -0.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - CSTE4 = COMPOUND PHASE = 1.0000 - 4 4 1.00 4.00 - 301.5900 -261310.44 1152.6054 -233.19606 0.26627960 -0.14886934E-03 865305.00 - 1 0.00000000 0.00 - 722.6600 -257490.43 934.39553 -189.40213 0.83770090E-01 -0.25036514E-04 801588.00 - 1 0.78016000E+22 -9.00 - 1150.0000 -178669.34 -316.15754 5.2886696 -0.12451171 0.15950622E-04 -4965712.0 - 1 0.78016000E+22 -9.00 - 6000.0000 -266437.11 900.50886 -176.96573 0.20432690E-01 -0.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - HCP_A3 = COMPOUND PHASE = 1.0000 -4 2 1.00 0.00 - 301.5900 -16873.820 438.89979 -90.521258 0.20294220 -0.12790767E-03 245245.00 - 1 0.00000000 0.00 - 2000.0000 -13053.817 220.68995 -46.727330 0.20432690E-01 -0.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - HEXAGONAL_A8 = COMPOUND PHASE = 1.0000 - 4 3 0.00 1.00 - 722.6600 -10544.679 183.37289 -35.668700 0.15834350E-01 -0.52404170E-05 155015.00 - 1 0.00000000 0.00 - 1150.0000 9160.5950 -129.26537 13.004000 -0.36236100E-01 0.50063670E-05 -1286810.0 - 1 0.00000000 0.00 - 1600.0000 -12781.349 174.90123 -32.559600 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -################################################### diff --git a/data/CsTe_mod1.DAT b/data/CsTe_mod1.DAT deleted file mode 100644 index b6ebe35a..00000000 --- a/data/CsTe_mod1.DAT +++ /dev/null @@ -1,43 +0,0 @@ - System CS-TE generated from TDB file by OC 6.005 2021.09.02 : 20.53 - 2 2 0 3 0 - Cs Te - 132.91000000 127.60000000 -6 1 2 3 4 5 6 -6 1 2 3 4 5 6 -IONIC_LIQUID = MIXTURE PHASE = 2 -SUBI -Cs+:Va - 4 2 1.00 0.00 - 301.5900 -15282.679 429.96875 -90.521258 0.20294220 -0.12790767E-03 245245.00 - 1 -0.35686700E-17 7.00 - 6000.0000 -11454.038 211.72884 -46.727330 0.20432690E-01 -0.40748460E-05 181528.00 - 1 0.00000000 0.00 -Cs2Te * 1.00 - 4 1 2.00 1.00 - 6000.0000 -350241.00 282.54823 -73.043000 -0.91226000E-02 0.73432900E-06 17688.000 - 1 0.00000000 0.00 -Te * 1.00 - 4 4 -0.00 1.00 - 626.4900 -17554.731 685.87764 -126.31800 0.22194350 -0.94207500E-04 827930.00 - 1 0.00000000 0.00 - 722.6600 -3165763.5 46756.357 -7196.4100 7.0977500 -0.13069283E-02 0.25805100E+09 - 1 0.00000000 0.00 - 1150.0000 180326.96 -1500.5791 202.74300 -0.14201600 0.16129733E-04 -24238450. - 1 0.00000000 0.00 - 1600.0000 6328.6870 148.70830 -32.559600 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 - 1 3 - Cs+ - Va Cs2Te Te - 2 - 1.00000 - -1.0000 0.0000 0.00000 - 1 1 1 - 1 2 3 - 4 - 1 2 3 4 3 - -1000000.000 41.0000 0.0000000 0.0000000 0.0000000 0.0000000 - -1000000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -523000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -################################################### diff --git a/data/FeCuCbase.dat b/data/FeCuCbase.dat deleted file mode 100644 index f82a9791..00000000 --- a/data/FeCuCbase.dat +++ /dev/null @@ -1,491 +0,0 @@ - System Cu-Fe-C - 3 7 0 6 6 4 4 4 4 4 - Cu Fe C - 63.54600000 55.84500000 12.01070000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - Liquid - SUBG - 2.40000 - 3 4 - C - 4 1 0.0 0.0 1.0 - 6000.0000 100000.56 146.10000 -24.300000 -.47230000E-03 - 0.00000000 2562600.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - Fe - 4 2 0.0 1.0 0.0 - 1811.0000 13265.870 117.57557 -23.514300 -.43975200E-02 - -.58927000E-07 77359.000 - 1 -.36751551E-20 7.00 - 6000.0000 -10838.837 291.30200 -46.000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - Cu - 4 2 1.0 0.0 0.0 - 1358.0200 5194.3820 120.97516 -24.112392 -.26568400E-02 - 0.12922300E-06 52478.000 - 1 -.58393200E-20 7.00 - 3200.0000 -46.930439 173.88373 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - 3 1 - C Fe Cu - Va - 1.00000 1.00000 1.00000 - 1 2 2 - 1.00000 - 1 - 1 2 3 - 1 1 1 - 1 1 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 2 2 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 3 3 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 1 2 4 4 6.0000000 3.0000000 4.0000000 4.0000000 - 3 - G 1 2 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 -30459.520 3.1380000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 2 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 -1129.6800 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 32635.200 -4.6024000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 2 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 12552.000 -1.2552000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 1 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 2719.6000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 3556.4000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 2 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 3 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 1 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 2 0 -16317.600 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - Liquid - SUBG - 2.40000 - 3 4 - C - 4 1 0.0 0.0 1.0 - 6000.0000 100000.56 146.10000 -24.300000 -.47230000E-03 - 0.00000000 2562600.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - Fe - 4 2 0.0 1.0 0.0 - 1811.0000 13265.870 117.57557 -23.514300 -.43975200E-02 - -.58927000E-07 77359.000 - 1 -.36751551E-20 7.00 - 6000.0000 -10838.837 291.30200 -46.000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - Cu - 4 2 1.0 0.0 0.0 - 1358.0200 5194.3820 120.97516 -24.112392 -.26568400E-02 - 0.12922300E-06 52478.000 - 1 -.58393200E-20 7.00 - 3200.0000 -46.930439 173.88373 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - 3 1 - C Fe Cu - Va - 1.00000 1.00000 1.00000 - 1 2 2 - 1.00000 - 1 - 1 2 3 - 1 1 1 - 1 1 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 2 2 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 3 3 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 1 2 4 4 6.0000000 3.0000000 4.0000000 4.0000000 - 3 - G 1 2 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 -30459.520 3.1380000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 2 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 -1129.6800 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 32635.200 -4.6024000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 2 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 12552.000 -1.2552000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 1 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 2719.6000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 3556.4000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 2 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 3 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 1 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 2 0 -16317.600 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - FCC_A1 - SUBLM - 0.333333 0.280000 - Fe - 16 2 0.0 1.0 0.0 - 1811.0000 -236.70000 132.41600 -24.664300 -.37575200E-02 - -.58927000E-07 77359.001 - 1 0.00000000 0.00 - 6000.0000 -27098.266 300.25256 -46.000001 0.00000000 - 0.00000000 0.00000000 - 1 0.27885400E+32 -9.00 - -201.000 -2.10000 - Cu - 16 2 1.0 0.0 0.0 - 1358.0200 -7770.4580 130.48540 -24.112392 -.26568400E-02 - 0.12922300E-06 52478.000 - 1 0.00000000 0.00 - 6000.0000 -13542.330 183.80420 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.36464300E+30 -9.00 - 0.000000 0.000000 - FeC - 16 2 0.0 1.0 1.0 - 1811.0000 59601.944 287.26898 -48.964300 -.42298200E-02 - -.58927000E-07 2639959.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 6000.0000 32740.378 455.10554 -70.300001 -.47230000E-03 - 0.00000000 2562600.0 - 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.27885400E+32 -9.00 - 0.000000 0.000000 - CuC - 16 2 1.0 0.0 1.0 - 1358.0200 101861.24 301.21540 -48.412392 -.31291400E-02 - 0.12922300E-06 2615078.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 6000.0000 96089.369 354.53420 -55.680000 -.47230000E-03 - 0.00000000 2562600.0 - 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.36464300E+30 -9.00 - 0.000000 0.000000 - 2 - 1.00000 1.00000 - 2 2 - Fe Cu - Va C - 1 2 1 2 - 1 1 2 2 - 0 - 3 - 1 2 3 3 - 35564.000 -2.6359200 0.00000000 0.00000000 0.00000000 - 0.00000000 - -1882.8000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 251.04000 6.0668000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 3 - 1 3 4 1 - -34671.000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - FCC_A1 - SUBLM - 0.333333 0.280000 - Fe - 16 2 0.0 1.0 0.0 - 1811.0000 -236.70000 132.41600 -24.664300 -.37575200E-02 - -.58927000E-07 77359.001 - 1 0.00000000 0.00 - 6000.0000 -27098.266 300.25256 -46.000001 0.00000000 - 0.00000000 0.00000000 - 1 0.27885400E+32 -9.00 - -201.000 -2.10000 - Cu - 16 2 1.0 0.0 0.0 - 1358.0200 -7770.4580 130.48540 -24.112392 -.26568400E-02 - 0.12922300E-06 52478.000 - 1 0.00000000 0.00 - 6000.0000 -13542.330 183.80420 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.36464300E+30 -9.00 - 0.000000 0.000000 - FeC - 16 2 0.0 1.0 1.0 - 1811.0000 59601.944 287.26898 -48.964300 -.42298200E-02 - -.58927000E-07 2639959.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 6000.0000 32740.378 455.10554 -70.300001 -.47230000E-03 - 0.00000000 2562600.0 - 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.27885400E+32 -9.00 - 0.000000 0.000000 - CuC - 16 2 1.0 0.0 1.0 - 1358.0200 101861.24 301.21540 -48.412392 -.31291400E-02 - 0.12922300E-06 2615078.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 6000.0000 96089.369 354.53420 -55.680000 -.47230000E-03 - 0.00000000 2562600.0 - 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.36464300E+30 -9.00 - 0.000000 0.000000 - 2 - 1.00000 1.00000 - 2 2 - Fe Cu - Va C - 1 2 1 2 - 1 1 2 2 - 0 - 3 - 1 2 3 3 - 35564.000 -2.6359200 0.00000000 0.00000000 0.00000000 - 0.00000000 - -1882.8000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 251.04000 6.0668000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 3 - 1 3 4 1 - -34671.000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - BCC_A2 - SUBLM - 1.00000 0.400000 - Fe - 16 2 0.0 1.0 0.0 - 1811.0000 1225.7000 124.13400 -23.514300 -.43975200E-02 - -.58927000E-07 77359.001 - 1 0.00000000 0.00 - 6000.0000 -25383.581 299.31254 -46.000001 0.00000000 - 0.00000000 0.00000000 - 1 0.22960300E+32 -9.00 - 1043.00 2.22000 - FeC3 - 16 2 0.0 1.0 3.0 - 1811.0000 271170.73 711.99107 -96.414300 -.58144200E-02 - -.58927000E-07 7765159.0 - 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 - 6000.0000 244561.45 887.16962 -118.90000 -.14169000E-02 - 0.00000000 7687800.0 - 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.22960300E+32 -9.00 - 0.000000 0.000000 - Cu - 16 2 1.0 0.0 0.0 - 1357.7700 -3753.4580 129.23023 -24.112392 -.26568400E-02 - 0.12923300E-06 52478.000 - 1 0.00000000 0.00 - 6000.0000 -9525.0769 182.54888 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.36416700E+30 -9.00 - 0.000000 0.000000 - CuC3 - 16 2 1.0 0.0 3.0 - 1358.0200 67124.360 642.67540 -97.012392 -.40737400E-02 - 0.12922300E-06 7740278.0 - 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 - 6000.0000 61352.487 695.99419 -104.28000 -.14169000E-02 - 0.00000000 7687800.0 - 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.36464300E+30 -9.00 - 0.000000 0.000000 - 2 - 1.00000 3.00000 - 2 2 - Fe Cu - Va C - 1 1 2 2 - 1 2 1 2 - 3 - 1 2 3 1 - -41.400000 0.00000000 - 0 - 3 - 1 2 3 3 - 36149.760 -2.7196000 0.00000000 0.00000000 0.00000000 - 0.00000000 - -1673.6000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 292.88000 4.6024000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 3 - 1 3 4 1 - 0.00000000 -190.00000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - BCC_A2 - SUBLM - 1.00000 0.400000 - Fe - 16 2 0.0 1.0 0.0 - 1811.0000 1225.7000 124.13400 -23.514300 -.43975200E-02 - -.58927000E-07 77359.001 - 1 0.00000000 0.00 - 6000.0000 -25383.581 299.31254 -46.000001 0.00000000 - 0.00000000 0.00000000 - 1 0.22960300E+32 -9.00 - 1043.00 2.22000 - FeC3 - 16 2 0.0 1.0 3.0 - 1811.0000 271170.73 711.99107 -96.414300 -.58144200E-02 - -.58927000E-07 7765159.0 - 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 - 6000.0000 244561.45 887.16962 -118.90000 -.14169000E-02 - 0.00000000 7687800.0 - 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.22960300E+32 -9.00 - 0.000000 0.000000 - Cu - 16 2 1.0 0.0 0.0 - 1357.7700 -3753.4580 129.23023 -24.112392 -.26568400E-02 - 0.12923300E-06 52478.000 - 1 0.00000000 0.00 - 6000.0000 -9525.0769 182.54888 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.36416700E+30 -9.00 - 0.000000 0.000000 - CuC3 - 16 2 1.0 0.0 3.0 - 1358.0200 67124.360 642.67540 -97.012392 -.40737400E-02 - 0.12922300E-06 7740278.0 - 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 - 6000.0000 61352.487 695.99419 -104.28000 -.14169000E-02 - 0.00000000 7687800.0 - 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.36464300E+30 -9.00 - 0.000000 0.000000 - 2 - 1.00000 3.00000 - 2 2 - Fe Cu - Va C - 1 1 2 2 - 1 2 1 2 - 3 - 1 2 3 1 - -41.400000 0.00000000 - 0 - 3 - 1 2 3 3 - 36149.760 -2.7196000 0.00000000 0.00000000 0.00000000 - 0.00000000 - -1673.6000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 292.88000 4.6024000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 3 - 1 3 4 1 - 0.00000000 -190.00000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - C_GRAPHITE(s) - 4 2 0.0 0.0 1.0 - 6000.0000 -17368.441 170.73000 -24.300000 -.47230000E-03 - 0.00000000 2562600.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 6001.0000 -32728.027 218.65585 -29.832464 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Fe # - 4 1 0.0 1.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Cu # - 4 1 1.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - C # - 4 1 0.0 0.0 1.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/FeMnCaS_mod1.DAT b/data/FeMnCaS_mod1.DAT deleted file mode 100644 index 83a493ac..00000000 --- a/data/FeMnCaS_mod1.DAT +++ /dev/null @@ -1,672 +0,0 @@ - System CA-FE-MN-S generated from TDB file by OC 6.031 2021.09.15 : 21.40 - 4 11 8 9 9 3 4 2 2 4 3 2 3 2 - Ca Fe Mn - S - 40.07800000 55.84700000 54.93800000 - 32.06600000 -6 1 2 3 4 5 6 -6 1 2 3 4 5 6 -GAS = MIXTURE PHASE = 1 -IDMX -S - 4 3 0.00 0.00 0.00 1.00 - 1000.0000 269797.37 2.2810291 -24.704710 0.37513720E-02 -0.54888717E-06 3450.3165 - 1 0.00000000 0.00 - 3400.0000 273925.00 -38.495866 -18.817480 -0.23003530E-03 -0.11870997E-07 -570436.50 - 1 0.00000000 0.00 - 6000.0000 257401.53 -0.94396721 -23.059310 -0.59854600E-06 0.20296117E-08 9368165.0 - 1 0.00000000 0.00 -S2 - 4 3 0.00 0.00 0.00 2.00 - 1000.0000 117374.55 2.9862956 -33.096780 -0.23254640E-02 0.18548017E-06 128593.60 - 1 0.00000000 0.00 - 3400.0000 117352.44 2.5038326 -33.047440 -0.21150245E-02 0.91660233E-07 175718.45 - 1 0.00000000 0.00 - 6000.0000 124361.09 14.518289 -35.192300 -0.59309250E-03 -0.75425933E-08 -7484105.0 - 1 0.00000000 0.00 -S3 - 4 2 0.00 0.00 0.00 3.00 - 1000.0000 126744.32 83.843568 -51.945610 -0.43385055E-02 0.66830033E-06 276938.30 - 1 0.00000000 0.00 - 6000.0000 123958.87 118.72043 -57.162420 -0.72907900E-05 0.24256683E-09 558805.00 - 1 0.00000000 0.00 -S4 - 4 2 0.00 0.00 0.00 4.00 - 900.0000 109847.44 203.90496 -71.679660 -0.90411550E-02 0.14714888E-05 505278.00 - 1 0.00000000 0.00 - 6000.0000 104526.08 272.79356 -82.050280 -0.18281010E-04 0.61980333E-09 1023588.5 - 1 0.00000000 0.00 -S5 - 4 3 0.00 0.00 0.00 5.00 - 900.0000 106276.07 170.26340 -73.990220 -0.35336475E-01 0.57687283E-05 227070.60 - 1 0.00000000 0.00 - 2800.0000 75139.885 544.89105 -129.53700 0.78790150E-02 -0.43261033E-06 3425257.0 - 1 0.00000000 0.00 - 6000.0000 114904.75 339.94576 -102.98010 0.22587700E-04 -0.79250250E-09 -7832715.0 - 1 0.00000000 0.00 -S6 - 4 3 0.00 0.00 0.00 6.00 - 1600.0000 57214.796 523.24074 -129.18380 -0.41523560E-03 -0.42713167E-06 779118.50 - 1 0.00000000 0.00 - 4200.0000 8925.7240 728.50904 -154.33630 0.20311780E-02 -0.17761350E-07 14908280. - 1 0.00000000 0.00 - 6000.0000 43158.785 657.51185 -146.39350 0.15928905E-02 -0.33460833E-07 -8046775.0 - 1 0.00000000 0.00 -S7 - 4 2 0.00 0.00 0.00 7.00 - 1500.0000 59623.003 634.18253 -152.29390 -0.31028470E-02 0.36615317E-06 940068.00 - 1 0.00000000 0.00 - 6000.0000 56671.325 666.28810 -156.95910 -0.24414170E-05 0.72853200E-10 1284129.5 - 1 0.00000000 0.00 -S8 - 4 4 0.00 0.00 0.00 8.00 - 800.0000 45619.029 695.99667 -165.19870 -0.10988600E-01 -0.13887568E-05 753634.00 - 1 0.00000000 0.00 - 1500.0000 22301.585 822.41812 -180.00910 -0.20252625E-01 0.30454300E-05 4785936.0 - 1 0.00000000 0.00 - 3900.0000 28125.336 992.47020 -207.71990 0.61396350E-02 -0.25797767E-06 -2943090.0 - 1 0.00000000 0.00 - 6000.0000 82396.411 766.11213 -179.34390 -0.25802190E-03 0.51717283E-08 -21845450. - 1 0.00000000 0.00 -IONIC_LIQ -SUBI -Ca+2:S-2 - 4 3 2.00 0.00 0.00 2.00 - 500.0000 -814554.31 222.27120 -32.627600 -0.22209100E-01 0.0000000 -267148.00 - 1 0.00000000 0.00 - 1115.0000 -810566.29 133.89940 -17.974957 -0.45330740E-01 0.66766060E-05 -460386.00 - 1 0.00000000 0.00 - 6000.0000 -831553.88 475.14820 -70.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Ca+2:Va - 4 3 1.00 0.00 0.00 0.00 - 500.0000 5844.8460 62.483800 -16.313800 -0.11104550E-01 0.0000000 -133574.00 - 1 0.00000000 0.00 - 1115.0000 7838.8560 18.297900 -8.9874787 -0.22665370E-01 0.33383030E-05 -230193.00 - 1 0.00000000 0.00 - 2000.0000 -2654.9380 188.92230 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe+2:S-2 - 4 1 0.00 2.00 0.00 2.00 - 2000.0000 -243907.604 932.35564 -156.0000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe+2:Va - 4 2 0.00 1.00 0.00 0.00 - 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -10838.830 291.30200 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn+2:S-2 - 4 1 0.00 0.00 2.00 2.00 - 6000.0000 -408180.00 450.12000 -94.560000 -0.88800000E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn+2:Va - 4 2 0.00 0.00 1.00 0.00 - 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 - 1 0.00000000 0.00 - 6000.0000 -9993.9000 299.03600 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 - 3 3 - Ca+2 Fe+2 Mn+2 - S-2 Va S - 2 - 2.0000 2.0000 2.00000 - -2.0000 -1.0000 0.00000 - 1 1 1 2 2 2 3 3 3 - 1 2 3 1 2 3 1 2 3 - 3 - 1 2 4 1 - -55000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 4 2 - -65000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -40000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 4 5 1 - 17331.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 4 6 1 - 100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 2 5 1 - 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 5 1 - 47000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 4 1 - 20000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 4 - 2 3 4 5 3 - -100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 4 - 2 3 4 6 1 - 300000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 4 5 2 - 103758.00 -46.373400 0.0000000 0.0000000 0.0000000 0.0000000 - -27530.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 4 6 2 - 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 - -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 2 - -3950.0000 0.48900000 0.0000000 0.0000000 0.0000000 0.0000000 - 1145.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 3 4 5 2 - 137000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -11400.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 3 4 6 2 - 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 - -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 - IONIC_LIQ -SUBI -Ca+2:S-2 - 4 3 2.00 0.00 0.00 2.00 - 500.0000 -814554.31 222.27120 -32.627600 -0.22209100E-01 0.0000000 -267148.00 - 1 0.00000000 0.00 - 1115.0000 -810566.29 133.89940 -17.974957 -0.45330740E-01 0.66766060E-05 -460386.00 - 1 0.00000000 0.00 - 6000.0000 -831553.88 475.14820 -70.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Ca+2:Va - 4 3 1.00 0.00 0.00 0.00 - 500.0000 5844.8460 62.483800 -16.313800 -0.11104550E-01 0.0000000 -133574.00 - 1 0.00000000 0.00 - 1115.0000 7838.8560 18.297900 -8.9874787 -0.22665370E-01 0.33383030E-05 -230193.00 - 1 0.00000000 0.00 - 2000.0000 -2654.9380 188.92230 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe+2:S-2 - 4 1 0.00 2.00 0.00 2.00 - 2000.0000 -243907.604 932.35564 -156.0000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe+2:Va - 4 2 0.00 1.00 0.00 0.00 - 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -10838.830 291.30200 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn+2:S-2 - 4 1 0.00 0.00 2.00 2.00 - 6000.0000 -408180.00 450.12000 -94.560000 -0.88800000E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn+2:Va - 4 2 0.00 0.00 1.00 0.00 - 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 - 1 0.00000000 0.00 - 6000.0000 -9993.9000 299.03600 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 - 3 3 - Ca+2 Fe+2 Mn+2 - S-2 Va S - 2 - 2.0000 2.0000 2.00000 - -2.0000 -1.0000 0.00000 - 1 1 1 2 2 2 3 3 3 - 1 2 3 1 2 3 1 2 3 - 3 - 1 2 4 1 - -55000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 4 2 - -65000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -40000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 4 5 1 - 17331.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 4 6 1 - 100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 2 5 1 - 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 5 1 - 47000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 4 1 - 20000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 4 - 2 3 4 5 3 - -1000000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -1000000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 1000000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 4 - 2 3 4 6 1 - 300000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 4 5 2 - 103758.00 -46.373400 0.0000000 0.0000000 0.0000000 0.0000000 - -27530.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 4 6 2 - 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 - -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 2 - -3950.0000 0.48900000 0.0000000 0.0000000 0.0000000 0.0000000 - 1145.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 3 4 5 2 - 137000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -11400.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 3 4 6 2 - 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 - -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -ALABANDITE = MIXTURE PHASE = 2 -SUBL -Ca:S - 4 2 1.00 0.00 0.00 1.00 - 368.3000 -481228.96 112.62176 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 2000.0000 -482513.77 151.89692 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 -Fe:S - 4 1 0.00 1.00 0.00 1.00 - 6000.0000 -102138.00 -20.560000 1.7800000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn:S - 4 1 0.00 0.00 1.00 1.00 - 2000.0000 -230200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 - 2 - 1.00000 1.00000 - 3 1 - Ca Fe Mn - S - 1 2 3 - 1 1 1 - 3 - 1 2 4 1 - 46000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 4 - 1 2 3 4 1 - -20000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 4 2 - 33480.000 -7.2400000 0.0000000 0.0000000 0.0000000 0.0000000 - 3230.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 4 1 - 3800.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -BCC_A2 = MIXTURE PHASE = 2 -SUBLM -1.000000 0.280000 -Ca:Va - 4 4 1.00 0.00 0.00 0.00 - 716.0000 -7020.8520 142.97016 -28.254100 0.72326000E-02 -0.45002170E-05 60578.000 - 1 0.00000000 0.00 - 1115.0000 1640.4750 1.9996940 -6.2760000 -0.16192100E-01 0.0000000 -523000.00 - 1 0.00000000 0.00 - 3000.0000 -142331.10 1023.5490 -143.87270 0.32543127E-01 -0.17040790E-05 25353771. - 1 0.00000000 0.00 - 3001.0000 321.63000 189.43306 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe:Va -16 2 0.00 1.00 0.00 0.00 - 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -25383.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.22960300E+32 -9.00 - 1043.0000 2.2200000 -Mn:Va -16 2 0.00 0.00 1.00 0.00 - 1519.0000 -23188.830 307.70430 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.12651520E+31 -9.00 - 2000.0000 5544.5800 -4.5605000 0.0000000 0.0000000 0.0000000 0.0000000 - 1 -0.39169500E+30 -9.00 - -580.00000 -0.27000000 -S:Va - 4 2 0.00 0.00 0.00 1.00 - 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 - 2 - 1.00000 3.00000 - 4 1 - Ca Fe Mn - S - Va - 1 2 3 4 - 1 1 1 1 - 3 - 2 3 5 1 - 123.000 0.000 - 0 = end of magnetic excess parameters - 3 - 1 2 5 1 - 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 5 1 - 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 1 - -2759.0000 1.2370000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 1 - 123.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 4 5 1 - -119675.00 -18.720100 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -CBCC_A12 = MIXTURE PHASE = 2 -SUBLM -0.333333 0.280000 -Fe:Va - 4 2 0.00 1.00 0.00 0.00 - 1811.0000 5970.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -20638.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.22960310E+32 -9.00 -Mn:Va -16 2 0.00 0.00 1.00 0.00 - 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 - 1 0.00000000 0.00 - 2000.0000 -28733.410 312.26480 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.16568470E+31 -9.00 - -285.00000 -0.66000000 - 2 - 1.00000 1.00000 - 2 1 - Fe Mn - Va - 1 2 - 1 1 - 0 = end of magnetic excess parameters - 3 - 1 2 3 1 - -10184.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -CUB_A13 = MIXTURE PHASE = 2 -SUBL -Fe:Va - 4 2 0.00 1.00 0.00 0.00 - 1811.0000 4970.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -21638.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.22960310E+32 -9.00 -Mn:Va - 4 2 0.00 0.00 1.00 0.00 - 1519.0000 -28290.760 311.29330 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.39675700E+31 -9.00 - 2000.0000 442.65000 -0.97150000 0.0000000 0.0000000 0.0000000 0.0000000 - 1 0.23107230E+31 -9.00 - 2 - 1.00000 1.00000 - 2 1 - Fe Mn - Va - 1 2 - 1 1 - 3 - 1 2 3 1 - -11518.000 2.8190000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -FCC_A1 = MIXTURE PHASE = 2 -SUBLM -0.333333 0.280000 -Ca:Va - 4 3 1.00 0.00 0.00 0.00 - 1115.0000 -4955.0620 72.794266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 - 1 0.00000000 0.00 - 3000.0000 -107304.43 799.98207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. - 1 0.00000000 0.00 - 3001.0000 -3703.1200 192.63995 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe:Va -16 2 0.00 1.00 0.00 0.00 - 1811.0000 -236.70000 132.41600 -24.664300 -0.37575200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -27097.396 300.25256 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.27885400E+32 -9.00 - -201.00000 -2.1000000 -Mn:Va -16 2 0.00 0.00 1.00 0.00 - 1519.0000 -26070.100 309.66640 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.38619600E+31 -9.00 - 2000.0000 2663.3100 -2.5984000 0.0000000 0.0000000 0.0000000 0.0000000 - 1 0.22051130E+31 -9.00 - -1620.0000 -1.8600000 -S:Va - 4 2 0.00 0.00 0.00 1.00 - 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 - 2 - 1.00000 1.00000 - 4 1 - Ca Fe Mn - S - Va - 1 2 3 4 - 1 1 1 1 - 3 - 2 3 5 2 - -2282.000 0.000 - -2068.000 0.000 - 0 = end of magnetic excess parameters - 3 - 1 2 5 1 - 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 5 1 - 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 2 - -7762.0000 3.8650000 0.0000000 0.0000000 0.0000000 0.0000000 - -259.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 2 - -2282.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -2068.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 4 5 1 - -108733.00 -18.000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -HCP_A3 = MIXTURE PHASE = 2 -SUBLM -0.333333 0.280000 -Ca:Va - 4 3 1.00 0.00 0.00 0.00 - 1115.0000 -4455.0620 73.494266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 - 1 0.00000000 0.00 - 3000.0000 -106804.43 800.68207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. - 1 0.00000000 0.00 - 3001.0000 -3203.1200 193.33995 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe:Va - 4 2 0.00 1.00 0.00 0.00 - 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -29340.780 304.56206 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.27885400E+32 -9.00 -Mn:Va -16 2 0.00 0.00 1.00 0.00 - 1519.0000 -4439.3000 133.00700 -24.517700 -0.60000000E-02 0.0000000 69600.000 - 1 0.00000000 0.00 - 2000.0000 -27070.100 310.78940 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.38619600E+31 -9.00 - -1620.0000 -1.8600000 - 2 - 1.00000 0.50000 - 3 1 - Ca Fe Mn - Va - 1 2 3 - 1 1 1 - 0 = end of magnetic excess parameters - 3 - 1 3 4 1 - 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 4 2 - -5582.0000 3.8650000 0.0000000 0.0000000 0.0000000 0.0000000 - 273.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -PYRITE = MIXTURE PHASE = 2 -SUBL -Fe:S - 4 2 0.00 1.00 0.00 2.00 - 1811.0000 -176537.30 172.70100 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -203146.58 347.87955 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.22960300E+32 -9.00 -Mn:S - 4 2 0.00 0.00 1.00 2.00 - 368.3000 -234457.91 107.12852 -22.014000 -0.53058000E-01 0.15508666E-04 0.0000000 - 1 0.00000000 0.00 - 2000.0000 -237027.54 185.67884 -35.883678 -0.21790250E-01 0.28051160E-05 79820.000 - 1 0.00000000 0.00 - 2 - 1.00000 2.00000 - 2 1 - Fe Mn - S - 1 2 - 1 1 - 3 - 1 2 3 1 - 15000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -PYRRHOTITE = MIXTURE PHASE = 2 -SUBL -Fe:S - 4 1 0.00 1.00 0.00 1.00 - 6000.0000 -107518.00 -18.190000 1.7800000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn:S - 4 1 0.00 0.00 1.00 1.00 - 6000.0000 -213200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 -Va:S - 4 2 0.00 0.00 0.00 1.00 - 368.3000 253371.04 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 6000.0000 252086.23 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 - 2 - 1.00000 1.00000 - 3 1 - Fe Mn Va - S - 1 2 3 - 1 1 1 - 3 - 1 3 4 2 - -407000.00 10.000000 0.0000000 0.0000000 0.0000000 0.0000000 - 60000.000 20.000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 2 4 1 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 - MONOCLINIC = COMPOUND PHASE = 1.0000 - 4 3 0.00 0.00 0.00 1.00 - 388.3600 -5725.4220 89.544275 -17.413000 -0.99393500E-02 -0.70062000E-07 1250.0000 - 1 0.00000000 0.00 - 1300.0000 -7455.0080 114.78294 -21.153140 -0.85661630E-02 0.11124840E-05 122167.00 - 1 0.00000000 0.00 - 1301.0000 -11779.415 186.69906 -32.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 - ORTHORHOMBIC_S = COMPOUND PHASE = 1.0000 - 4 2 0.00 0.00 0.00 1.00 - 368.3000 -5228.9560 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 1301.0000 -6513.7690 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 -################################################### diff --git a/data/FeMnCaS_mod2.DAT b/data/FeMnCaS_mod2.DAT deleted file mode 100644 index eaabaef8..00000000 --- a/data/FeMnCaS_mod2.DAT +++ /dev/null @@ -1,488 +0,0 @@ - System CA-FE-MN-S generated from TDB file by OC 6.031 2021.09.15 : 21.40 - 4 10 8 9 3 4 2 2 4 3 2 3 2 - Ca Fe Mn - S - 40.07800000 55.84700000 54.93800000 - 32.06600000 -6 1 2 3 4 5 6 -6 1 2 3 4 5 6 -GAS = MIXTURE PHASE = 1 -IDMX -S - 4 3 0.00 0.00 0.00 1.00 - 1000.0000 269797.37 2.2810291 -24.704710 0.37513720E-02 -0.54888717E-06 3450.3165 - 1 0.00000000 0.00 - 3400.0000 273925.00 -38.495866 -18.817480 -0.23003530E-03 -0.11870997E-07 -570436.50 - 1 0.00000000 0.00 - 6000.0000 257401.53 -0.94396721 -23.059310 -0.59854600E-06 0.20296117E-08 9368165.0 - 1 0.00000000 0.00 -S2 - 4 3 0.00 0.00 0.00 2.00 - 1000.0000 117374.55 2.9862956 -33.096780 -0.23254640E-02 0.18548017E-06 128593.60 - 1 0.00000000 0.00 - 3400.0000 117352.44 2.5038326 -33.047440 -0.21150245E-02 0.91660233E-07 175718.45 - 1 0.00000000 0.00 - 6000.0000 124361.09 14.518289 -35.192300 -0.59309250E-03 -0.75425933E-08 -7484105.0 - 1 0.00000000 0.00 -S3 - 4 2 0.00 0.00 0.00 3.00 - 1000.0000 126744.32 83.843568 -51.945610 -0.43385055E-02 0.66830033E-06 276938.30 - 1 0.00000000 0.00 - 6000.0000 123958.87 118.72043 -57.162420 -0.72907900E-05 0.24256683E-09 558805.00 - 1 0.00000000 0.00 -S4 - 4 2 0.00 0.00 0.00 4.00 - 900.0000 109847.44 203.90496 -71.679660 -0.90411550E-02 0.14714888E-05 505278.00 - 1 0.00000000 0.00 - 6000.0000 104526.08 272.79356 -82.050280 -0.18281010E-04 0.61980333E-09 1023588.5 - 1 0.00000000 0.00 -S5 - 4 3 0.00 0.00 0.00 5.00 - 900.0000 106276.07 170.26340 -73.990220 -0.35336475E-01 0.57687283E-05 227070.60 - 1 0.00000000 0.00 - 2800.0000 75139.885 544.89105 -129.53700 0.78790150E-02 -0.43261033E-06 3425257.0 - 1 0.00000000 0.00 - 6000.0000 114904.75 339.94576 -102.98010 0.22587700E-04 -0.79250250E-09 -7832715.0 - 1 0.00000000 0.00 -S6 - 4 3 0.00 0.00 0.00 6.00 - 1600.0000 57214.796 523.24074 -129.18380 -0.41523560E-03 -0.42713167E-06 779118.50 - 1 0.00000000 0.00 - 4200.0000 8925.7240 728.50904 -154.33630 0.20311780E-02 -0.17761350E-07 14908280. - 1 0.00000000 0.00 - 6000.0000 43158.785 657.51185 -146.39350 0.15928905E-02 -0.33460833E-07 -8046775.0 - 1 0.00000000 0.00 -S7 - 4 2 0.00 0.00 0.00 7.00 - 1500.0000 59623.003 634.18253 -152.29390 -0.31028470E-02 0.36615317E-06 940068.00 - 1 0.00000000 0.00 - 6000.0000 56671.325 666.28810 -156.95910 -0.24414170E-05 0.72853200E-10 1284129.5 - 1 0.00000000 0.00 -S8 - 4 4 0.00 0.00 0.00 8.00 - 800.0000 45619.029 695.99667 -165.19870 -0.10988600E-01 -0.13887568E-05 753634.00 - 1 0.00000000 0.00 - 1500.0000 22301.585 822.41812 -180.00910 -0.20252625E-01 0.30454300E-05 4785936.0 - 1 0.00000000 0.00 - 3900.0000 28125.336 992.47020 -207.71990 0.61396350E-02 -0.25797767E-06 -2943090.0 - 1 0.00000000 0.00 - 6000.0000 82396.411 766.11213 -179.34390 -0.25802190E-03 0.51717283E-08 -21845450. - 1 0.00000000 0.00 -IONIC_LIQ -SUBI -Ca+2:S-2 - 4 3 2.00 0.00 0.00 2.00 - 500.0000 -814554.31 222.27120 -32.627600 -0.22209100E-01 0.0000000 -267148.00 - 1 0.00000000 0.00 - 1115.0000 -810566.29 133.89940 -17.974957 -0.45330740E-01 0.66766060E-05 -460386.00 - 1 0.00000000 0.00 - 6000.0000 -831553.88 475.14820 -70.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Ca+2:Va - 4 3 1.00 0.00 0.00 0.00 - 500.0000 5844.8460 62.483800 -16.313800 -0.11104550E-01 0.0000000 -133574.00 - 1 0.00000000 0.00 - 1115.0000 7838.8560 18.297900 -8.9874787 -0.22665370E-01 0.33383030E-05 -230193.00 - 1 0.00000000 0.00 - 2000.0000 -2654.9380 188.92230 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe+2:S-2 - 4 1 0.00 2.00 0.00 2.00 - 2000.0000 -243907.604 932.35564 -156.0000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe+2:Va - 4 2 0.00 1.00 0.00 0.00 - 1811.0000 13265.870 117.57557 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 -3.67516E-21 7.00 - 6000.0000 -10838.830 291.30200 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn+2:S-2 - 4 1 0.00 0.00 2.00 2.00 - 6000.0000 -408180.00 450.12000 -94.560000 -0.88800000E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn+2:Va - 4 2 0.00 0.00 1.00 0.00 - 1519.0000 9744.6300 117.43820 -23.458200 -0.73476800E-02 0.0000000 69827.000 - 1 -4.41929E-21 7.00 - 6000.0000 -9993.9000 299.03600 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -S * 2.00 - 4 6 -0.00 -0.00 -0.00 2.00 - 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 - 1 0.00000000 0.00 - 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 - 1 0.00000000 0.00 - 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 - 1 0.00000000 0.00 - 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 - 1 0.00000000 0.00 - 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. - 1 0.00000000 0.00 - 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 - 3 3 - Ca+2 Fe+2 Mn+2 - S-2 Va S - 2 - 2.0000 2.0000 2.00000 - -2.0000 -1.0000 0.00000 - 1 1 1 2 2 2 3 3 3 - 1 2 3 1 2 3 1 2 3 - 4 - 1 2 3 5 3 - -100000.00 20.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -50000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -25000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -ALABANDITE = MIXTURE PHASE = 2 -SUBL -Ca:S - 4 2 1.00 0.00 0.00 1.00 - 368.3000 -481228.96 112.62176 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 2000.0000 -482513.77 151.89692 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 -Fe:S - 4 1 0.00 1.00 0.00 1.00 - 6000.0000 -102138.00 -20.560000 1.7800000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn:S - 4 1 0.00 0.00 1.00 1.00 - 2000.0000 -230200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 - 2 - 1.00000 1.00000 - 3 1 - Ca Fe Mn - S - 1 2 3 - 1 1 1 - 3 - 1 2 4 1 - 46000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 4 - 1 2 3 4 1 - -20000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 4 2 - 33480.000 -7.2400000 0.0000000 0.0000000 0.0000000 0.0000000 - 3230.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 4 1 - 3800.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -BCC_A2 = MIXTURE PHASE = 2 -SUBLM -1.000000 0.280000 -Ca:Va - 4 4 1.00 0.00 0.00 0.00 - 716.0000 -7020.8520 142.97016 -28.254100 0.72326000E-02 -0.45002170E-05 60578.000 - 1 0.00000000 0.00 - 1115.0000 1640.4750 1.9996940 -6.2760000 -0.16192100E-01 0.0000000 -523000.00 - 1 0.00000000 0.00 - 3000.0000 -142331.10 1023.5490 -143.87270 0.32543127E-01 -0.17040790E-05 25353771. - 1 0.00000000 0.00 - 3001.0000 321.63000 189.43306 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe:Va -16 2 0.00 1.00 0.00 0.00 - 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -25383.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.22960300E+32 -9.00 - 1043.0000 2.2200000 -Mn:Va -16 2 0.00 0.00 1.00 0.00 - 1519.0000 -23188.830 307.70430 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.12651520E+31 -9.00 - 2000.0000 5544.5800 -4.5605000 0.0000000 0.0000000 0.0000000 0.0000000 - 1 -0.39169500E+30 -9.00 - -580.00000 -0.27000000 -S:Va - 4 2 0.00 0.00 0.00 1.00 - 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 - 2 - 1.00000 3.00000 - 4 1 - Ca Fe Mn - S - Va - 1 2 3 4 - 1 1 1 1 - 3 - 2 3 5 1 - 123.000 0.000 - 0 = end of magnetic excess parameters - 3 - 1 2 5 1 - 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 5 1 - 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 1 - -2759.0000 1.2370000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 1 - 123.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 4 5 1 - -119675.00 -18.720100 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -CBCC_A12 = MIXTURE PHASE = 2 -SUBLM -0.333333 0.280000 -Fe:Va - 4 2 0.00 1.00 0.00 0.00 - 1811.0000 5970.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -20638.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.22960310E+32 -9.00 -Mn:Va -16 2 0.00 0.00 1.00 0.00 - 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 - 1 0.00000000 0.00 - 2000.0000 -28733.410 312.26480 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.16568470E+31 -9.00 - -285.00000 -0.66000000 - 2 - 1.00000 1.00000 - 2 1 - Fe Mn - Va - 1 2 - 1 1 - 0 = end of magnetic excess parameters - 3 - 1 2 3 1 - -10184.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -CUB_A13 = MIXTURE PHASE = 2 -SUBL -Fe:Va - 4 2 0.00 1.00 0.00 0.00 - 1811.0000 4970.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -21638.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.22960310E+32 -9.00 -Mn:Va - 4 2 0.00 0.00 1.00 0.00 - 1519.0000 -28290.760 311.29330 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.39675700E+31 -9.00 - 2000.0000 442.65000 -0.97150000 0.0000000 0.0000000 0.0000000 0.0000000 - 1 0.23107230E+31 -9.00 - 2 - 1.00000 1.00000 - 2 1 - Fe Mn - Va - 1 2 - 1 1 - 3 - 1 2 3 1 - -11518.000 2.8190000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -FCC_A1 = MIXTURE PHASE = 2 -SUBLM -0.333333 0.280000 -Ca:Va - 4 3 1.00 0.00 0.00 0.00 - 1115.0000 -4955.0620 72.794266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 - 1 0.00000000 0.00 - 3000.0000 -107304.43 799.98207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. - 1 0.00000000 0.00 - 3001.0000 -3703.1200 192.63995 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe:Va -16 2 0.00 1.00 0.00 0.00 - 1811.0000 -236.70000 132.41600 -24.664300 -0.37575200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -27097.396 300.25256 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.27885400E+32 -9.00 - -201.00000 -2.1000000 -Mn:Va -16 2 0.00 0.00 1.00 0.00 - 1519.0000 -26070.100 309.66640 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.38619600E+31 -9.00 - 2000.0000 2663.3100 -2.5984000 0.0000000 0.0000000 0.0000000 0.0000000 - 1 0.22051130E+31 -9.00 - -1620.0000 -1.8600000 -S:Va - 4 2 0.00 0.00 0.00 1.00 - 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 - 2 - 1.00000 1.00000 - 4 1 - Ca Fe Mn - S - Va - 1 2 3 4 - 1 1 1 1 - 3 - 2 3 5 2 - -2282.000 0.000 - -2068.000 0.000 - 0 = end of magnetic excess parameters - 3 - 1 2 5 1 - 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 3 5 1 - 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 2 - -7762.0000 3.8650000 0.0000000 0.0000000 0.0000000 0.0000000 - -259.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 5 2 - -2282.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - -2068.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 4 5 1 - -108733.00 -18.000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -HCP_A3 = MIXTURE PHASE = 2 -SUBLM -0.333333 0.280000 -Ca:Va - 4 3 1.00 0.00 0.00 0.00 - 1115.0000 -4455.0620 73.494266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 - 1 0.00000000 0.00 - 3000.0000 -106804.43 800.68207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. - 1 0.00000000 0.00 - 3001.0000 -3203.1200 193.33995 -35.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Fe:Va - 4 2 0.00 1.00 0.00 0.00 - 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -29340.780 304.56206 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.27885400E+32 -9.00 -Mn:Va -16 2 0.00 0.00 1.00 0.00 - 1519.0000 -4439.3000 133.00700 -24.517700 -0.60000000E-02 0.0000000 69600.000 - 1 0.00000000 0.00 - 2000.0000 -27070.100 310.78940 -48.000000 0.0000000 0.0000000 0.0000000 - 1 0.38619600E+31 -9.00 - -1620.0000 -1.8600000 - 2 - 1.00000 0.50000 - 3 1 - Ca Fe Mn - Va - 1 2 3 - 1 1 1 - 0 = end of magnetic excess parameters - 3 - 1 3 4 1 - 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 2 3 4 2 - -5582.0000 3.8650000 0.0000000 0.0000000 0.0000000 0.0000000 - 273.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -PYRITE = MIXTURE PHASE = 2 -SUBL -Fe:S - 4 2 0.00 1.00 0.00 2.00 - 1811.0000 -176537.30 172.70100 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 - 1 0.00000000 0.00 - 6000.0000 -203146.58 347.87955 -46.000000 0.0000000 0.0000000 0.0000000 - 1 0.22960300E+32 -9.00 -Mn:S - 4 2 0.00 0.00 1.00 2.00 - 368.3000 -234457.91 107.12852 -22.014000 -0.53058000E-01 0.15508666E-04 0.0000000 - 1 0.00000000 0.00 - 2000.0000 -237027.54 185.67884 -35.883678 -0.21790250E-01 0.28051160E-05 79820.000 - 1 0.00000000 0.00 - 2 - 1.00000 2.00000 - 2 1 - Fe Mn - S - 1 2 - 1 1 - 3 - 1 2 3 1 - 15000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 -PYRRHOTITE = MIXTURE PHASE = 2 -SUBL -Fe:S - 4 1 0.00 1.00 0.00 1.00 - 6000.0000 -107518.00 -18.190000 1.7800000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 -Mn:S - 4 1 0.00 0.00 1.00 1.00 - 6000.0000 -213200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 - 1 0.00000000 0.00 -Va:S - 4 2 0.00 0.00 0.00 1.00 - 368.3000 253371.04 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 6000.0000 252086.23 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 - 2 - 1.00000 1.00000 - 3 1 - Fe Mn Va - S - 1 2 3 - 1 1 1 - 3 - 1 3 4 2 - -407000.00 10.000000 0.0000000 0.0000000 0.0000000 0.0000000 - 60000.000 20.000000 0.0000000 0.0000000 0.0000000 0.0000000 - 3 - 1 2 4 1 - 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 - 0 - MONOCLINIC = COMPOUND PHASE = 1.0000 - 4 3 0.00 0.00 0.00 1.00 - 388.3600 -5725.4220 89.544275 -17.413000 -0.99393500E-02 -0.70062000E-07 1250.0000 - 1 0.00000000 0.00 - 1300.0000 -7455.0080 114.78294 -21.153140 -0.85661630E-02 0.11124840E-05 122167.00 - 1 0.00000000 0.00 - 1301.0000 -11779.415 186.69906 -32.000000 0.0000000 0.0000000 0.0000000 - 1 0.00000000 0.00 - ORTHORHOMBIC_S = COMPOUND PHASE = 1.0000 - 4 2 0.00 0.00 0.00 1.00 - 368.3000 -5228.9560 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 - 1 0.00000000 0.00 - 1301.0000 -6513.7690 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 - 1 0.00000000 0.00 -################################################### diff --git a/data/Kaye_NobleMetals.dat b/data/Kaye_NobleMetals.dat deleted file mode 100644 index 922a1667..00000000 --- a/data/Kaye_NobleMetals.dat +++ /dev/null @@ -1,582 +0,0 @@ - System Pd-Ru-Tc-Mo - 4 9 5 4 4 4 4 4 4 4 2 8 - Pd Ru Tc - Mo - 106.42000000 101.07000000 98.00000000 - 95.96000000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - gas_ideal - IDMX - Mo - 4 2 0.0 0.0 0.0 1.0 - 5000.0000 634494.70 821.27396 -110.88600 0.13199500E-01 - -.81038333E-06 1103110.5 - 2 41776.100 99.00 -15257.400 0.50 - 5001.0000 562720.66 258.87138 -54.772416 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Mo2 - 4 2 0.0 0.0 0.0 2.0 - 3000.0000 901451.91 6.9170723 -37.271072 -.18200400E-03 - 0.00000000 122172.80 - 1 0.00000000 0.00 - 3001.0000 899976.77 15.402120 -38.335946 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc - 4 1 0.0 0.0 1.0 0.0 - 3500.0000 644325.98 -49.891077 -21.070000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru - 4 2 0.0 1.0 0.0 0.0 - 5000.0000 876243.52 -826.07042 52.257000 -.45360000E-02 - -.19000000E-07 -2374579.5 - 2 -66009.400 99.00 16512.400 0.50 - 5001.0000 613148.60 121.40013 -41.321236 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd - 4 3 1.0 0.0 0.0 0.0 - 600.00000 375373.62 -29.967147 -20.766000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2700.0000 3534124.4 -16654.356 1660.3600 -.18019600 - 0.71850333E-05 -39272362. - 2 -1058487.7 99.00 296522.96 0.50 - 2701.0000 333809.17 165.23210 -43.813628 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - LiqN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - sigma - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - Tc11Mo9_solid(s) - 4 2 0.0 0.0 11.0 9.0 - 1973.0000 -300893.63 3064.5099 -545.47800 0.31805000E-03 - -.77263333E-05 3103008.5 - 1 0.00000000 0.00 - 1974.0000 -530728.52 4499.9292 -723.08785 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru3Mo5_solid(s) - 4 2 0.0 3.0 0.0 5.0 - 2300.0000 -38204.412 1198.6730 -221.01310 0.12020000E-01 - -.50932167E-05 1274275.0 - 1 0.00000000 0.00 - 2301.0000 -220279.15 2098.3994 -326.89803 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd11Mo9_s1(s) - 4 1 11.0 0.0 0.0 9.0 - 1993.0000 -359421.15 2683.0723 -501.16100 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Mo # - 4 1 0.0 0.0 0.0 1.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd # - 4 1 1.0 0.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru # - 4 1 0.0 1.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc # - 4 1 0.0 0.0 1.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd # - 4 1 1.0 0.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/NaCl-AlCl3.dat b/data/NaCl-AlCl3.dat deleted file mode 100644 index d7c51924..00000000 --- a/data/NaCl-AlCl3.dat +++ /dev/null @@ -1,253 +0,0 @@ - System Cl-Al-Na - 3 2 6 18 7 - Cl Al Na - 35.45300000 26.98153860 22.98976928 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - gas_ideal - IDMX - Na - 4 4 0.0 0.0 1.0 - 2000.0000 101102.10 -14.438273 -20.787864 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - 4000.0000 3131288.1 -3825.0799 320.90449 -.91316746E-02 - 0.0000 -87067690. - 2 -726550.40 99.00 111786.76 0.50 - 6000.0000 -20275279. 7061.1983 -580.64366 0.0000 - 0.0000 0.11965850E+10 - 2 3929424.2 99.00 -351684.70 0.50 - 6000.0000 37334.414 110.69923 -34.013265 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - NaCl - 4 2 1.0 0.0 1.0 - 2500.0000 -193139.03 21.476234 -37.364000 -.35500000E-03 - 0.0000 81603.050 - 1 0.0000 0.00 - 2500.0000 -195227.21 35.120437 -39.112887 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - AlCl3 - 4 2 3.00000 1.0 0.0 - 6000.0000 -617209.15 252.33621 -83.214500 0.0000 - 0.0000 869075.00 - 3 494.60000 99.00 -44.208000 0.50 -31788159. -2.00 - 6000.0000 -614180.22 251.06531 -83.106854 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - Al2Cl6 - 4 2 6.00000 2.00000 0.0 - 6000.0000 -1362692.4 767.26935 -182.80940 0.0000 - 0.0000 1569352.5 - 2 32.604000 0.50 -48030995. -2.00 - 6000.0000 -1361026.8 767.62460 -182.82878 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - NaAlCl4 - 4 2 4.00000 1.0 1.0 - 1500.0000 -1004787.4 458.22817 -131.53080 -.57105000E-03 - 0.0000 554303.50 - 1 0.0000 0.00 - 1500.0000 -1004594.1 466.41441 -132.75124 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - Na2Al2Cl8 - 4 2 8.00000 2.00000 2.00000 - 1500.0000 -2173104.9 1208.6987 -279.69060 -.11421500E-02 - 0.0000 1108607.5 - 1 0.0000 0.00 - 1500.0000 -2172718.4 1225.0723 -282.13162 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - MSsoln - SUBQ - 6 8 - NaCl 0.00 0.00 - 4 2 1.0 0.0 1.0 - 1500.1000 -417806.54 442.50914 -77.763800 0.37656000E-02 - 0.0000 0.0000 - 1 0.0000 0.00 - 4407.1001 -409332.81 359.88689 -66.466247 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - 1.0 1.0 0.00 0.00 0.00 - 2.40000 - Na 0.00 0.00 - 4 2 0.0 0.0 1.0 - 1600.1000 3374.8294 -179.20949 3.8495330 -.15066806E-02 - -.68646169E-06 0.0000 - 2 -7794.4359 99.00 4241.1425 0.50 - 4407.1001 8209.2053 67.022500 -21.00 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - 1.0 1.0 0.00 0.00 0.00 - 2.40000 - AlCl3 0.00 0.00 - 4 1 3.00000 1.0 0.0 - 4407.1001 -695406.24 671.22069 -125.52000 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - 1.0 3.00000 0.00 0.00 0.00 - 2.40000 - Al 0.00 0.00 - 4 3 0.0 1.0 0.0 - 720.0 127105.29 -1211.4093 117.83044 -.24491992E-01 - 0.0000 -952816.79 - 2 -52047.426 99.00 19378.141 0.50 - 3000.0000 -944.02909 177.67776 -31.751000 0.0000 - 0.0000 0.43920384E-11 - 1 0.0000 0.00 - 4407.1001 -944.02909 177.67776 -31.751000 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - 1.0 3.00000 0.00 0.00 0.00 - 2.40000 - Al2Cl6 0.00 0.00 - 4 1 6.00000 2.00000 0.0 - 4407.1001 -1428468.5 1342.4414 -251.04000 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - 1.0 6.00000 0.00 0.00 0.00 - 2.40000 - Al2 0.00 0.00 - 4 3 0.0 2.00000 0.0 - 720.0 254210.58 -2422.8186 235.66087 -.48983984E-01 - 0.0000 -1905633.6 - 2 -104094.85 99.00 38756.282 0.50 - 3000.0000 -1888.0582 355.35552 -63.502000 0.0000 - 0.0000 0.87840767E-11 - 1 0.0000 0.00 - 4407.1001 -1888.0582 355.35552 -63.502000 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - 1.0 6.00000 0.00 0.00 0.00 - 2.40000 - 3 2 - Na Al Al2 - Cl Va - 1.0 3.00000 6.00000 - 1 2 2 - 1.0 1.0 - 1 1 - 1 1 2 2 3 3 - 1 2 1 2 1 2 - 1 1 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 1 1 5 5 6.0000000 6.0000000 6.0000000 6.0000000 - 2 2 4 4 4.8000000 4.8000000 1.6000000 1.6000000 - 2 2 5 5 6.0000000 6.0000000 2.0000000 2.0000000 - 3 3 4 4 6.0000000 6.0000000 1.000 1.000 - 3 3 5 5 6.0000000 6.0000000 1.000 1.000 - 1 2 4 4 4.0000000 4.0000000 2.0000000 2.0000000 - 2 3 4 4 4.8000000 6.0000000 1.2307692 1.2307692 - 3 - G 1 2 4 4 0 0 0 0 - 0.0000 1.00 0.0000 1.00 0.0000 1.00 - 0.0000 0.00 0.0000 0.00 0.0000 0.00 - 0 0 -33555.700 -100.29720 13.124400 0.0000 - 0.0000 0.0000 - 3 - G 1 2 4 4 1 0 0 0 - 0.0000 1.00 0.0000 1.00 0.0000 1.00 - 0.0000 0.00 0.0000 0.00 0.0000 0.00 - 0 0 17572.800 0.0000 0.0000 0.0000 - 0.0000 0.0000 - 3 - G 1 2 4 4 2 0 0 0 - 0.0000 1.00 0.0000 1.00 0.0000 1.00 - 0.0000 0.00 0.0000 0.00 0.0000 0.00 - 0 0 -14644.000 0.0000 0.0000 0.0000 - 0.0000 0.0000 - 3 - G 1 2 4 4 3 0 0 0 - 0.0000 1.00 0.0000 1.00 0.0000 1.00 - 0.0000 0.00 0.0000 0.00 0.0000 0.00 - 0 0 8368.0000 0.0000 0.0000 0.0000 - 0.0000 0.0000 - 3 - G 1 3 4 4 0 0 0 0 - 0.0000 1.00 0.0000 1.00 0.0000 1.00 - 0.0000 0.00 0.0000 0.00 0.0000 0.00 - 0 0 -24769.300 0.0000 0.0000 0.0000 - 0.0000 0.0000 - 3 - G 1 3 4 4 0 1 0 0 - 0.0000 1.00 0.0000 1.00 0.0000 1.00 - 0.0000 0.00 0.0000 0.00 0.0000 0.00 - 0 0 5857.6000 0.0000 0.0000 0.0000 - 0.0000 0.0000 - 3 - G 1 3 4 4 0 7 0 0 - 0.0000 1.00 0.0000 1.00 0.0000 1.00 - 0.0000 0.00 0.0000 0.00 0.0000 0.00 - 0 0 46024.000 0.0000 0.0000 0.0000 - 0.0000 0.0000 - 0 - Na_solid(s) - 4 3 0.0 0.0 1.0 - 370.98000 -59594.506 -608.12041 83.612083 -.96523427E-01 - 0.0000 0.0000 - 1 16166.384 99.00 - 1000.0000 -460367.57 2193.6121 -233.40572 0.14936660E-01 - 0.0000 5806510.7 - 2 145943.73 99.00 -38503.267 0.50 - 1001.0000 2124.2258 75.180129 -21.00 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - NaCl_S1(s) - 4 2 1.0 0.0 1.0 - 1500.0000 -425542.29 240.42080 -45.940000 -.81590000E-02 - 0.0000 0.0000 - 1 0.0000 0.00 - 1500.0000 -443900.04 419.42650 -70.417000 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - AlCl3_S1(s) - 4 2 3.00000 1.0 0.0 - 1500.0000 -729433.05 352.31762 -64.983400 -.43929300E-01 - 0.0000 1827.5000 - 2 42.000000 99.00 -10.232000 0.50 - 1500.0000 -828145.01 1315.6769 -196.73163 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - NaAlCl4_S1(s) - 4 2 4.00000 1.0 1.0 - 440.0 -1184897.8 595.16282 -117.00000 -.52000000E-01 - 0.0000 0.0000 - 1 0.0000 0.00 - 440.00005 -1194965.0 873.69363 -162.76000 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - Na_solid(s) # - 4 3 0.0 0.0 1.0 - 370.98000 -59594.506 -608.12041 83.612083 -.96523427E-01 - 0.0000 0.0000 - 1 16166.384 99.00 - 1000.0000 -460367.57 2193.6121 -233.40572 0.14936660E-01 - 0.0000 5806510.7 - 2 145943.73 99.00 -38503.267 0.50 - 1001.0000 2124.2258 75.180129 -21.00 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - Al_solid(s) # - 4 2 0.0 1.0 0.0 - 1200.0000 2174.8191 262.98630 -45.924818 0.0000 - -.26162145E-05 0.0000 - 3 -2850.4189 99.00 1.0292234 1.50 990911.72 -2.00 - 1201.0000 -10524.175 188.12050 -31.751000 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 - Cl2(g) # - 4 4 2.00000 0.0 0.0 - 1600.0000 12809.016 -120.39923 -20.680767 0.0000 - 0.0000 -158356.65 - 3 -.25474356 1.50 2365.0449 0.50 -8299.3704 99.00 - 3800.0000 13434169. -55196.104 6062.5675 0.18893144 - -.48495258E-06 -.25706483E+09 - 3 -100.31370 1.50 952147.59 0.50 -3941479.6 99.00 - 6000.0000 29413795. -19700.928 1734.5976 0.0000 - 0.0000 -.14098302E+10 - 3 -8.2020644 1.50 692726.84 0.50 -6110513.9 99.00 - 6000.0000 -1966.4883 27.523866 -37.570456 0.0000 - 0.0000 0.0000 - 1 0.0000 0.00 diff --git a/data/W-Au-Ar-Ne-O_03.dat b/data/W-Au-Ar-Ne-O_03.dat deleted file mode 100644 index bf79996c..00000000 --- a/data/W-Au-Ar-Ne-O_03.dat +++ /dev/null @@ -1,141 +0,0 @@ - System W-Au-Ar-Ne-O - 5 2 0 5 5 - W Au Ar - Ne O - 244.00000000 238.02891000 131.29300000 - 83.79800000 15.99940000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - Quaternary - RKMP - Au - 4 5 0.0 1.0 0.0 0.0 0.0 - 900.00000 523164.92 13.712732 -32.513000 0.11265650E-01 - -.24332800E-05 151130.00 - 1 0.00000000 0.00 - 2100.0000 541065.13 -173.58373 -5.3360000 -.72361500E-02 - -.43060000E-07 -2072960.0 - 1 0.00000000 0.00 - 4500.0000 605452.66 -512.43290 38.748000 -.20807900E-01 - 0.75045000E-06 -19886375. - 1 0.00000000 0.00 - 6000.0000 -41328.166 1300.4003 -176.85600 0.11366400E-01 - -.15617833E-06 0.34654725E+09 - 1 0.00000000 0.00 - 9000.0000 463955.48 227.78843 -54.941125 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - W - 4 7 1.0 0.0 0.0 0.0 0.0 - 500.00000 342384.47 -43.007849 -20.303690 0.43619440E-02 - -.41966650E-05 -40656.380 - 1 0.00000000 0.00 - 1000.0000 348176.95 -149.56857 -3.2165710 -.17818755E-01 - 0.11442472E-05 -405372.75 - 1 0.00000000 0.00 - 2000.0000 358979.67 -233.09323 8.2162510 -.22555500E-01 - 0.14126845E-05 -2190253.5 - 1 0.00000000 0.00 - 3200.0000 251181.98 397.15274 -75.008430 0.59516800E-02 - -.41519833E-06 23940665. - 1 0.00000000 0.00 - 4700.0000 538268.52 -759.68736 69.567180 -.26257465E-01 - 0.92477950E-06 -82378450. - 1 0.00000000 0.00 - 6000.0000 -455390.69 1948.1299 -251.16400 0.19878520E-01 - -.32279683E-06 0.49645555E+09 - 1 0.00000000 0.00 - 9000.0000 312306.70 233.05002 -54.765550 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O - 4 3 0.0 0.0 0.0 0.0 1.0 - 2950.0000 243206.49 -20.751814 -21.015550 0.12687055E-03 - -.12313128E-07 -42897.090 - 1 0.00000000 0.00 - 6000.0000 252301.42 -51.975284 -17.211880 -.54135650E-03 - 0.76452067E-08 -3973170.5 - 1 0.00000000 0.00 - 9000.0000 236768.78 -8.4004223 -22.277607 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ar - 4 1 0.0 0.0 1.0 0.0 0.0 - 6000.0000 -6197.3459 -30.358311 -20.786000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ne - 4 1 0.0 0.0 0.0 1.0 0.0 - 6000.0000 -6197.3459 -24.758311 -20.786000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 4 - 1 2 3 4 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 3 4 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 3 4 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 3 4 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 3 4 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 3 4 1 - 0.12345679E+09 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 4 5 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 4 5 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 4 5 1 - 0.10000000E+11 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 2 3 4 5 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 2 3 4 5 1 - 700.00000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - Au # - 4 1 0.0 1.0 0.0 0.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - W # - 4 1 1.0 0.0 0.0 0.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O # - 4 1 0.0 0.0 0.0 0.0 1.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ar # - 4 1 0.0 0.0 1.0 0.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ne # - 4 1 0.0 0.0 0.0 1.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/W-Au-Ar-Ne-O_04.dat b/data/W-Au-Ar-Ne-O_04.dat deleted file mode 100644 index 3b51a447..00000000 --- a/data/W-Au-Ar-Ne-O_04.dat +++ /dev/null @@ -1,226 +0,0 @@ - System W-Au-Ar-Ne-O - 5 3 0 4 5 5 - W Au Ar - Ne O - 244.00000000 238.02891000 131.29300000 - 83.79800000 15.99940000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - Delete - RKMP - Au - 4 5 0.0 1.0 0.0 0.0 0.0 - 900.00000 523164.92 13.712732 -32.513000 0.11265650E-01 - -.24332800E-05 151130.00 - 1 0.00000000 0.00 - 2100.0000 541065.13 -173.58373 -5.3360000 -.72361500E-02 - -.43060000E-07 -2072960.0 - 1 0.00000000 0.00 - 4500.0000 605452.66 -512.43290 38.748000 -.20807900E-01 - 0.75045000E-06 -19886375. - 1 0.00000000 0.00 - 6000.0000 -41328.166 1300.4003 -176.85600 0.11366400E-01 - -.15617833E-06 0.34654725E+09 - 1 0.00000000 0.00 - 9000.0000 463955.48 227.78843 -54.941125 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - W - 4 7 1.0 0.0 0.0 0.0 0.0 - 500.00000 342384.47 -43.007849 -20.303690 0.43619440E-02 - -.41966650E-05 -40656.380 - 1 0.00000000 0.00 - 1000.0000 348176.95 -149.56857 -3.2165710 -.17818755E-01 - 0.11442472E-05 -405372.75 - 1 0.00000000 0.00 - 2000.0000 358979.67 -233.09323 8.2162510 -.22555500E-01 - 0.14126845E-05 -2190253.5 - 1 0.00000000 0.00 - 3200.0000 251181.98 397.15274 -75.008430 0.59516800E-02 - -.41519833E-06 23940665. - 1 0.00000000 0.00 - 4700.0000 538268.52 -759.68736 69.567180 -.26257465E-01 - 0.92477950E-06 -82378450. - 1 0.00000000 0.00 - 6000.0000 -455390.69 1948.1299 -251.16400 0.19878520E-01 - -.32279683E-06 0.49645555E+09 - 1 0.00000000 0.00 - 9000.0000 312306.70 233.05002 -54.765550 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O - 4 3 0.0 0.0 0.0 0.0 1.0 - 2950.0000 243206.49 -20.751814 -21.015550 0.12687055E-03 - -.12313128E-07 -42897.090 - 1 0.00000000 0.00 - 6000.0000 252301.42 -51.975284 -17.211880 -.54135650E-03 - 0.76452067E-08 -3973170.5 - 1 0.00000000 0.00 - 9000.0000 236768.78 -8.4004223 -22.277607 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ar - 4 1 0.0 0.0 1.0 0.0 0.0 - 6000.0000 -6197.3459 -30.358311 -20.786000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2 - 1 2 1 - 123456.00 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 3 - 1 2 4 3 - 10000000. 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 2 - 1 3 2 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - -654321.00 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 2 - 3 4 3 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 99755.000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - Quaternary - RKMP - Au - 4 5 0.0 1.0 0.0 0.0 0.0 - 900.00000 523164.92 13.712732 -32.513000 0.11265650E-01 - -.24332800E-05 151130.00 - 1 0.00000000 0.00 - 2100.0000 541065.13 -173.58373 -5.3360000 -.72361500E-02 - -.43060000E-07 -2072960.0 - 1 0.00000000 0.00 - 4500.0000 605452.66 -512.43290 38.748000 -.20807900E-01 - 0.75045000E-06 -19886375. - 1 0.00000000 0.00 - 6000.0000 -41328.166 1300.4003 -176.85600 0.11366400E-01 - -.15617833E-06 0.34654725E+09 - 1 0.00000000 0.00 - 9000.0000 463955.48 227.78843 -54.941125 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - W - 4 7 1.0 0.0 0.0 0.0 0.0 - 500.00000 342384.47 -43.007849 -20.303690 0.43619440E-02 - -.41966650E-05 -40656.380 - 1 0.00000000 0.00 - 1000.0000 348176.95 -149.56857 -3.2165710 -.17818755E-01 - 0.11442472E-05 -405372.75 - 1 0.00000000 0.00 - 2000.0000 358979.67 -233.09323 8.2162510 -.22555500E-01 - 0.14126845E-05 -2190253.5 - 1 0.00000000 0.00 - 3200.0000 251181.98 397.15274 -75.008430 0.59516800E-02 - -.41519833E-06 23940665. - 1 0.00000000 0.00 - 4700.0000 538268.52 -759.68736 69.567180 -.26257465E-01 - 0.92477950E-06 -82378450. - 1 0.00000000 0.00 - 6000.0000 -455390.69 1948.1299 -251.16400 0.19878520E-01 - -.32279683E-06 0.49645555E+09 - 1 0.00000000 0.00 - 9000.0000 312306.70 233.05002 -54.765550 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O - 4 3 0.0 0.0 0.0 0.0 1.0 - 2950.0000 243206.49 -20.751814 -21.015550 0.12687055E-03 - -.12313128E-07 -42897.090 - 1 0.00000000 0.00 - 6000.0000 252301.42 -51.975284 -17.211880 -.54135650E-03 - 0.76452067E-08 -3973170.5 - 1 0.00000000 0.00 - 9000.0000 236768.78 -8.4004223 -22.277607 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ar - 4 1 0.0 0.0 1.0 0.0 0.0 - 6000.0000 -6197.3459 -30.358311 -20.786000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ne - 4 1 0.0 0.0 0.0 1.0 0.0 - 6000.0000 -6197.3459 -24.758311 -20.786000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 4 - 1 2 3 4 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 3 4 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 3 4 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 3 4 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 3 4 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 3 4 1 - 0.12345679E+09 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 4 5 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 4 5 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 1 2 4 5 1 - 0.10000000E+11 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 2 3 4 5 1 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 4 - 2 3 4 5 1 - 700.00000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - Au # - 4 1 0.0 1.0 0.0 0.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - W # - 4 1 1.0 0.0 0.0 0.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O # - 4 1 0.0 0.0 0.0 0.0 1.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ar # - 4 1 0.0 0.0 1.0 0.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ne # - 4 1 0.0 0.0 0.0 1.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/W-Au-Ar-O_01.dat b/data/W-Au-Ar-O_01.dat deleted file mode 100644 index 0a83cd0c..00000000 --- a/data/W-Au-Ar-O_01.dat +++ /dev/null @@ -1,91 +0,0 @@ - System W-Au-Ar-O - 4 2 0 4 4 - W Au Ar - O - 244.00000000 238.02891000 131.29300000 - 15.99940000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - Delete - RKMP - Au - 4 5 0.0 1.0 0.0 0.0 - 900.00000 523164.92 13.712732 -32.513000 0.11265650E-01 - -.24332800E-05 151130.00 - 1 0.00000000 0.00 - 2100.0000 541065.13 -173.58373 -5.3360000 -.72361500E-02 - -.43060000E-07 -2072960.0 - 1 0.00000000 0.00 - 4500.0000 605452.66 -512.43290 38.748000 -.20807900E-01 - 0.75045000E-06 -19886375. - 1 0.00000000 0.00 - 6000.0000 -41328.166 1300.4003 -176.85600 0.11366400E-01 - -.15617833E-06 0.34654725E+09 - 1 0.00000000 0.00 - 9000.0000 463955.48 227.78843 -54.941125 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - W - 4 7 1.0 0.0 0.0 0.0 - 500.00000 342384.47 -43.007849 -20.303690 0.43619440E-02 - -.41966650E-05 -40656.380 - 1 0.00000000 0.00 - 1000.0000 348176.95 -149.56857 -3.2165710 -.17818755E-01 - 0.11442472E-05 -405372.75 - 1 0.00000000 0.00 - 2000.0000 358979.67 -233.09323 8.2162510 -.22555500E-01 - 0.14126845E-05 -2190253.5 - 1 0.00000000 0.00 - 3200.0000 251181.98 397.15274 -75.008430 0.59516800E-02 - -.41519833E-06 23940665. - 1 0.00000000 0.00 - 4700.0000 538268.52 -759.68736 69.567180 -.26257465E-01 - 0.92477950E-06 -82378450. - 1 0.00000000 0.00 - 6000.0000 -455390.69 1948.1299 -251.16400 0.19878520E-01 - -.32279683E-06 0.49645555E+09 - 1 0.00000000 0.00 - 9000.0000 312306.70 233.05002 -54.765550 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O - 4 3 0.0 0.0 0.0 1.0 - 2950.0000 243206.49 -20.751814 -21.015550 0.12687055E-03 - -.12313128E-07 -42897.090 - 1 0.00000000 0.00 - 6000.0000 252301.42 -51.975284 -17.211880 -.54135650E-03 - 0.76452067E-08 -3973170.5 - 1 0.00000000 0.00 - 9000.0000 236768.78 -8.4004223 -22.277607 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ar - 4 1 0.0 0.0 1.0 0.0 - 6000.0000 -6197.3459 -30.358311 -20.786000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2 - 1 2 1 - 123456.00 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - Au # - 4 1 0.0 1.0 0.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - W # - 4 1 1.0 0.0 0.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O # - 4 1 0.0 0.0 0.0 1.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ar # - 4 1 0.0 0.0 1.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/W-Au-Ar-O_02.dat b/data/W-Au-Ar-O_02.dat deleted file mode 100644 index 3bf6155c..00000000 --- a/data/W-Au-Ar-O_02.dat +++ /dev/null @@ -1,95 +0,0 @@ - System W-Au-Ar-O - 4 2 0 4 4 - W Au Ar - O - 244.00000000 238.02891000 131.29300000 - 15.99940000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - Delete - RKMP - Au - 4 5 0.0 1.0 0.0 0.0 - 900.00000 523164.92 13.712732 -32.513000 0.11265650E-01 - -.24332800E-05 151130.00 - 1 0.00000000 0.00 - 2100.0000 541065.13 -173.58373 -5.3360000 -.72361500E-02 - -.43060000E-07 -2072960.0 - 1 0.00000000 0.00 - 4500.0000 605452.66 -512.43290 38.748000 -.20807900E-01 - 0.75045000E-06 -19886375. - 1 0.00000000 0.00 - 6000.0000 -41328.166 1300.4003 -176.85600 0.11366400E-01 - -.15617833E-06 0.34654725E+09 - 1 0.00000000 0.00 - 9000.0000 463955.48 227.78843 -54.941125 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - W - 4 7 1.0 0.0 0.0 0.0 - 500.00000 342384.47 -43.007849 -20.303690 0.43619440E-02 - -.41966650E-05 -40656.380 - 1 0.00000000 0.00 - 1000.0000 348176.95 -149.56857 -3.2165710 -.17818755E-01 - 0.11442472E-05 -405372.75 - 1 0.00000000 0.00 - 2000.0000 358979.67 -233.09323 8.2162510 -.22555500E-01 - 0.14126845E-05 -2190253.5 - 1 0.00000000 0.00 - 3200.0000 251181.98 397.15274 -75.008430 0.59516800E-02 - -.41519833E-06 23940665. - 1 0.00000000 0.00 - 4700.0000 538268.52 -759.68736 69.567180 -.26257465E-01 - 0.92477950E-06 -82378450. - 1 0.00000000 0.00 - 6000.0000 -455390.69 1948.1299 -251.16400 0.19878520E-01 - -.32279683E-06 0.49645555E+09 - 1 0.00000000 0.00 - 9000.0000 312306.70 233.05002 -54.765550 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O - 4 3 0.0 0.0 0.0 1.0 - 2950.0000 243206.49 -20.751814 -21.015550 0.12687055E-03 - -.12313128E-07 -42897.090 - 1 0.00000000 0.00 - 6000.0000 252301.42 -51.975284 -17.211880 -.54135650E-03 - 0.76452067E-08 -3973170.5 - 1 0.00000000 0.00 - 9000.0000 236768.78 -8.4004223 -22.277607 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ar - 4 1 0.0 0.0 1.0 0.0 - 6000.0000 -6197.3459 -30.358311 -20.786000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 3 - 1 2 4 3 - 10000000. 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - Au # - 4 1 0.0 1.0 0.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - W # - 4 1 1.0 0.0 0.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O # - 4 1 0.0 0.0 0.0 1.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ar # - 4 1 0.0 0.0 1.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/kaye-ternaryMiscibility.dat b/data/kaye-ternaryMiscibility.dat deleted file mode 100644 index f78da7d4..00000000 --- a/data/kaye-ternaryMiscibility.dat +++ /dev/null @@ -1,273 +0,0 @@ - System Pd-Ru-Tc-Mo - 4 4 0 4 4 4 8 - Pd Ru Tc - Mo - 106.42000000 101.07000000 98.00000000 - 95.96000000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - BCCN - QKTO - Mo 0.000000 0.000000 - 4 2 0.00000 0.00000 0.00000 1.00000 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd 0.000000 0.000000 - 4 2 1.00000 0.00000 0.00000 0.00000 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc 0.000000 0.000000 - 4 2 0.00000 0.00000 1.00000 0.00000 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru 0.000000 0.000000 - 4 2 0.00000 1.00000 0.00000 0.00000 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo 0.000000 0.000000 - 4 2 0.00000 0.00000 0.00000 1.00000 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd 0.000000 0.000000 - 4 2 1.00000 0.00000 0.00000 0.00000 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc 0.000000 0.000000 - 4 2 0.00000 0.00000 1.00000 0.00000 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru 0.000000 0.000000 - 4 2 0.00000 1.00000 0.00000 0.00000 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo 0.000000 0.000000 - 4 2 0.00000 0.00000 0.00000 1.00000 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd 0.000000 0.000000 - 4 2 1.00000 0.00000 0.00000 0.00000 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc 0.000000 0.000000 - 4 2 0.00000 0.00000 1.00000 0.00000 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru 0.000000 0.000000 - 4 2 0.00000 1.00000 0.00000 0.00000 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - Mo_solid(s) # - 4 4 0.00000 0.00000 0.00000 1.00000 - 2000.0000 5109.6922 199.27485 -32.960411 0.30970809E-02 - -.73002732E-06 -107197.84 - 1 -2976.2322 99.00 - 2896.0000 0.15576128E+09 -195773.79 17529.768 -.46486387 - 0.00000000 -.44386744E+10 - 2 -37388859. 99.00 5756902.5 0.50 - 3300.0000 17383677. -1564.2452 60.460983 0.00000000 - 0.00000000 -.10814576E+10 - 2 -3127334.3 99.00 201770.07 0.50 - 3301.0000 -9454.4427 236.59736 -37.656000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc_solid(s) # - 4 2 0.00000 0.00000 1.00000 0.00000 - 2473.0000 -6858.7200 114.74119 -21.756800 -.41840000E-02 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2473.0000 -32446.930 276.42779 -42.450864 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru_solid(s) # - 4 3 0.00000 1.00000 0.00000 0.00000 - 1600.0000 -6623.8527 119.81896 -21.961816 -.24643760E-02 - -.18549067E-06 -22802.800 - 1 0.00000000 0.00 - 2523.0000 -2372.0461 74.124987 -15.560296 -.53869000E-02 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2523.0000 -36662.514 287.04947 -42.742593 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd_solid(s) # - 4 4 1.00000 0.00000 0.00000 0.00000 - 400.00000 -7417.9131 123.63416 -23.777672 -.36965640E-02 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1400.0000 -7570.8802 128.36701 -24.572632 -.26652080E-02 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1825.0000 22409.703 -35.027276 -3.5187440 -.75981440E-02 - 0.00000000 -7121586.4 - 1 0.00000000 0.00 - 1825.0000 -18505.822 211.75857 -35.528396 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd(s) # - 4 1 1.00000 0.00000 0.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru(s) # - 4 1 0.00000 1.00000 0.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc(s) # - 4 1 0.00000 0.00000 1.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Mo(s) # - 4 1 0.00000 0.00000 0.00000 1.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/subm-2sublatticeTest-mixing.dat b/data/subm-2sublatticeTest-mixing.dat deleted file mode 100644 index ec96295e..00000000 --- a/data/subm-2sublatticeTest-mixing.dat +++ /dev/null @@ -1,297 +0,0 @@ - System Zr-Fe-K-Cl-Na-F-O-Li - 8 2 0 15 16 - Zr Fe K - Cl Na F - O Li - 91.22400000 55.84500000 39.09830000 - 35.45300000 22.98976928 18.99840320 - 15.99940000 6.94100000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - testsoln - SUBM - LiF 0.000000 0.000000 - 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 - 0.00000 1.00000 - 6000.0000 -50000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 - LiCl 0.000000 0.000000 - 4 1 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - 0.00000 1.00000 - 6000.0000 -10000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 - NaF 0.000000 0.000000 - 4 1 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 - 0.00000 0.00000 - 6000.0000 -10000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 - NaCl 0.000000 0.000000 - 4 1 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 - 0.00000 0.00000 - 6000.0000 -50000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 - Li2O 0.000000 0.000000 - 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 1.00000 2.00000 - 6000.0000 -77000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2.00000 1.00000 - Na2O 0.000000 0.000000 - 4 1 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 - 1.00000 0.00000 - 6000.0000 -87000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2.00000 1.00000 - FeF3 0.000000 0.000000 - 4 1 0.00000 1.00000 0.00000 0.00000 0.00000 3.00000 - 0.00000 0.00000 - 6000.0000 -95000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 3.00000 - FeCl3 0.000000 0.000000 - 4 1 0.00000 1.00000 0.00000 3.00000 0.00000 0.00000 - 0.00000 0.00000 - 6000.0000 -85000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 3.00000 - Fe2O3 0.000000 0.000000 - 4 1 0.00000 2.00000 0.00000 0.00000 0.00000 0.00000 - 3.00000 0.00000 - 6000.0000 -111000.00 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2.00000 3.00000 - KF 0.000000 0.000000 - 4 1 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 - 0.00000 0.00000 - 6000.0000 -8000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 - KCl 0.000000 0.000000 - 4 1 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 - 0.00000 0.00000 - 6000.0000 -9000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 - K2O 0.000000 0.000000 - 4 1 0.00000 0.00000 2.00000 0.00000 0.00000 0.00000 - 1.00000 0.00000 - 6000.0000 -7000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2.00000 1.00000 - ZrF 0.000000 0.000000 - 4 1 1.00000 0.00000 0.00000 0.00000 0.00000 4.00000 - 0.00000 0.00000 - 6000.0000 -9000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 4.00000 - ZrCl4 0.000000 0.000000 - 4 1 1.00000 0.00000 0.00000 4.00000 0.00000 0.00000 - 0.00000 0.00000 - 6000.0000 -5500.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 4.00000 - ZrO2 0.000000 0.000000 - 4 1 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 2.00000 0.00000 - 6000.0000 -8800.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 2.00000 - 5 3 - Li Na Fe - K Zr - F Cl O - 1.00000 1.00000 3.00000 1.00000 4.00000 - 1 1 2 1 2 - 1.00000 1.00000 2.00000 - 1 1 2 - 1 1 2 2 1 2 3 3 3 4 4 4 5 5 5 - 1 2 1 2 3 3 1 2 3 1 2 3 1 2 3 - 3 - 1 2 0 0 0 6 5000.0000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 2 3 0 2 0 8 -7000.0000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 6 7 1 1 0 1 -10000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 4 - 1 2 4 1 1 1 0 7 6000.0000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 4 - 6 7 8 1 1 1 0 4 -20000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 7 8 0 0 0 5 2000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - Li_solid(s) # - 4 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 0.00000 1.00000 - 453.69000 -3853.5254 46.068939 -9.6044006 -.20498280E-01 - 0.00000000 -124058.57 - 1 0.00000000 0.00 - 1000.0000 -1525604.3 6985.0554 -704.44799 0.50410253E-01 - 0.00000000 19563982. - 2 491701.07 99.00 -129758.32 0.50 - 1001.0000 -7248.2179 157.16855 -28.000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O2(g) # - 4 4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 2.00000 0.00000 - 1000.0000 -5219.3324 -12.179856 -26.924057 -.84893408E-02 - 0.11276942E-05 -114664.63 - 1 -316.64663 0.50 - 4000.0000 -389938.78 638.67678 -89.681327 0.72372244E-03 - 0.00000000 9341343.0 - 2 -16506.149 0.50 95803.960 99.00 - 6000.0000 -8951197.1 2742.7612 -249.17312 0.00000000 - 0.00000000 0.59248921E+09 - 2 -139742.68 0.50 1674792.2 99.00 - 6000.0000 -42014.302 116.92408 -44.371534 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - F2(g) # - 4 4 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 - 0.00000 0.00000 - 1600.0000 -354.82340 222.97867 -56.401419 0.37116482E-02 - -.31811563E-06 -119091.51 - 1 -1777.8761 0.50 - 4000.0000 2556809.6 -2073.9671 142.79475 -.14325127E-02 - 0.00000000 -82061625. - 2 -580689.05 99.00 76067.590 0.50 - 6000.0000 -3352436.1 408.41455 -59.821707 0.00000000 - 0.00000000 0.24958276E+09 - 2 581650.71 99.00 -35316.873 0.50 - 6000.0000 26821.579 -29.344780 -28.913066 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Na_solid(s) # - 4 3 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 - 0.00000 0.00000 - 370.98000 -59594.506 -608.12041 83.612083 -.96523427E-01 - 0.00000000 0.00000000 - 1 16166.384 99.00 - 1000.0000 -460367.57 2193.6121 -233.40572 0.14936660E-01 - 0.00000000 5806510.7 - 2 145943.73 99.00 -38503.267 0.50 - 1001.0000 2124.2258 75.180129 -21.000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Cl2(g) # - 4 4 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 - 0.00000 0.00000 - 1600.0000 12809.016 -120.39923 -20.680767 0.00000000 - 0.00000000 -158356.65 - 3 -.25474356 1.50 2365.0449 0.50 -8299.3704 99.00 - 3800.0000 13434169. -55196.104 6062.5675 0.18893144 - -.48495258E-06 -.25706483E+09 - 3 -100.31370 1.50 952147.59 0.50 -3941479.6 99.00 - 6000.0000 29413795. -19700.928 1734.5976 0.00000000 - 0.00000000 -.14098302E+10 - 3 -8.2020644 1.50 692726.84 0.50 -6110513.9 99.00 - 6000.0000 -1966.4883 27.523866 -37.570456 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - K_solid(s) # - 4 4 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 - 0.00000 0.00000 - 400.00000 4578938.5 21051.717 -2842.0637 1.2013187 - 0.00000000 -62368327. - 1 -1043329.6 99.00 - 1039.5000 3223.3261 230.66797 -44.375754 0.13402586E-01 - -.25389940E-05 -199697.85 - 1 -2842.2592 99.00 - 1500.0000 1190.0430 44.144047 -17.445403 -.54434916E-02 - 0.00000000 -997310.30 - 1 0.00000000 0.00 - 1501.0000 5276.2559 66.120194 -22.000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Fe_bcc(s) # - 16 2 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 - 0.00000 0.00000 - 1811.0000 1225.7000 124.13400 -23.514300 -.43975200E-02 - -.58926900E-07 77358.500 - 1 0.00000000 0.00 - 1812.0000 -24287.831 298.76801 -46.000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1043.00 2.22000 1.00000 0.400000 - Zr_Solid_Alpha(s) # - 4 2 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 0.00000 0.00000 - 1135.0000 -7784.8849 131.05307 -25.275675 -.11459462E-03 - -.93967667E-06 28167.161 - 1 0.00000000 0.00 - 1135.0000 -13328.979 187.23265 -32.755164 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - F(s) # - 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 - 0.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Cl(s) # - 4 1 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 - 0.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Li(s) # - 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 0.00000 1.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Na(s) # - 4 1 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 - 0.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Fe(s) # - 4 1 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 - 0.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - O(s) # - 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 1.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - K(s) # - 4 1 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 - 0.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr(s) # - 4 1 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 0.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/test14.dat b/data/test14.dat deleted file mode 100644 index 57488905..00000000 --- a/data/test14.dat +++ /dev/null @@ -1,2597 +0,0 @@ - System Pd-Ru-Tc-Mo - 4 42 5 4 4 4 4 4 4 4 2 4 4 4 4 - 4 4 4 2 4 4 4 4 4 4 4 2 4 4 4 - 4 4 4 4 2 4 4 4 4 4 4 4 2 4 8 - Pd Ru Tc - Mo - 106.42000000 101.07000000 98.00000000 - 95.96000000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - gas_ideal - IDMX - Mo - 4 2 0.0 0.0 0.0 1.0 - 5000.0000 634494.70 821.27396 -110.88600 0.13199500E-01 - -.81038333E-06 1103110.5 - 2 41776.100 99.00 -15257.400 0.50 - 5001.0000 562720.66 258.87138 -54.772416 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Mo2 - 4 2 0.0 0.0 0.0 2.0 - 3000.0000 901451.91 6.9170723 -37.271072 -.18200400E-03 - 0.00000000 122172.80 - 1 0.00000000 0.00 - 3001.0000 899976.77 15.402120 -38.335946 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc - 4 1 0.0 0.0 1.0 0.0 - 3500.0000 644325.98 -49.891077 -21.070000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru - 4 2 0.0 1.0 0.0 0.0 - 5000.0000 876243.52 -826.07042 52.257000 -.45360000E-02 - -.19000000E-07 -2374579.5 - 2 -66009.400 99.00 16512.400 0.50 - 5001.0000 613148.60 121.40013 -41.321236 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd - 4 3 1.0 0.0 0.0 0.0 - 600.00000 375373.62 -29.967147 -20.766000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2700.0000 3534124.4 -16654.356 1660.3600 -.18019600 - 0.71850333E-05 -39272362. - 2 -1058487.7 99.00 296522.96 0.50 - 2701.0000 333809.17 165.23210 -43.813628 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - LiqN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - sigma - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - LiqN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - sigma - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - LiqN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - sigma - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - LiqN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - sigma - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - LiqN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - sigma - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 -LiqN -QKTO -Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 --.85848330E-06 267034.99 -1 0.00000000 0.00 - 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 -0.00000000 0.00000000 -1 0.00000000 0.00 - 1.00000 1 -Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 -0.00000000 33773.999 -1 0.00000000 0.00 - 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 -0.00000000 0.00000000 -1 0.00000000 0.00 - 1.00000 1 -Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 -0.00000000 63608.501 -1 0.00000000 0.00 - 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 -0.00000000 0.00000000 -1 0.00000000 0.00 - 1.00000 1 -Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 --.26691667E-06 -20303.500 -1 0.00000000 0.00 - 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 -0.00000000 0.00000000 -1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 -0.00000000 0.00000000 - 2 - 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 -0.00000000 0.00000000 - 2 - 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 - 2 - 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 - 2 - 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 - 2 - 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 - 2 - 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 -0.00000000 0.00000000 - 2 - 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 -0.00000000 0.00000000 - 2 - 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 -0.00000000 0.00000000 - 2 - 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 -0.00000000 0.00000000 - 0 - Tc11Mo9_solid(s) - 4 2 0.0 0.0 11.0 9.0 - 1973.0000 -300893.63 3064.5099 -545.47800 0.31805000E-03 - -.77263333E-05 3103008.5 - 1 0.00000000 0.00 - 1974.0000 -530728.52 4499.9292 -723.08785 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru3Mo5_solid(s) - 4 2 0.0 3.0 0.0 5.0 - 2300.0000 -38204.412 1198.6730 -221.01310 0.12020000E-01 - -.50932167E-05 1274275.0 - 1 0.00000000 0.00 - 2301.0000 -220279.15 2098.3994 -326.89803 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd11Mo9_s1(s) - 4 1 11.0 0.0 0.0 9.0 - 1993.0000 -359421.15 2683.0723 -501.16100 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Mo # - 4 1 0.0 0.0 0.0 1.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd # - 4 1 1.0 0.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru # - 4 1 0.0 1.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc # - 4 1 0.0 0.0 1.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd # - 4 1 1.0 0.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/test/daily/TestThermo01.F90 b/test/daily/TestThermo01.F90 index ef036fb2..4ba19043 100644 --- a/test/daily/TestThermo01.F90 +++ b/test/daily/TestThermo01.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 23/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo01 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' CInputUnitMass = 'moles' - ! cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + ! cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo03.F90 b/test/daily/TestThermo03.F90 index eb49218d..f50ce859 100644 --- a/test/daily/TestThermo03.F90 +++ b/test/daily/TestThermo03.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo03 !cInputUnitTemperature = 'K' !cInputUnitPressure = 'atm' !cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo04.F90 b/test/daily/TestThermo04.F90 index c6bfcbff..489be24a 100644 --- a/test/daily/TestThermo04.F90 +++ b/test/daily/TestThermo04.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo04 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo05.F90 b/test/daily/TestThermo05.F90 index d4d6416a..9857c562 100644 --- a/test/daily/TestThermo05.F90 +++ b/test/daily/TestThermo05.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo05 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo06.F90 b/test/daily/TestThermo06.F90 index dabd5b77..c4f3c3b6 100644 --- a/test/daily/TestThermo06.F90 +++ b/test/daily/TestThermo06.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 05/07/2018 B.W.N. Fitzpatrick Modified purpose of code (to see if unspecified mass exists gracefully) + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -36,7 +37,7 @@ program TestThermo06 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo07.F90 b/test/daily/TestThermo07.F90 index 439f548d..86ed8a01 100644 --- a/test/daily/TestThermo07.F90 +++ b/test/daily/TestThermo07.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo07 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo08.F90 b/test/daily/TestThermo08.F90 index 705ff27d..323cab92 100644 --- a/test/daily/TestThermo08.F90 +++ b/test/daily/TestThermo08.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo08 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo09.F90 b/test/daily/TestThermo09.F90 index 76fba724..9241bf6e 100644 --- a/test/daily/TestThermo09.F90 +++ b/test/daily/TestThermo09.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program TestThermo09 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo10.F90 b/test/daily/TestThermo10.F90 index 26512d8d..8241d20a 100644 --- a/test/daily/TestThermo10.F90 +++ b/test/daily/TestThermo10.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 28/11/2018 M. Poschmann Created new test with C-O database + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo10 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo11.F90 b/test/daily/TestThermo11.F90 index 4a1971fe..0c2035fb 100644 --- a/test/daily/TestThermo11.F90 +++ b/test/daily/TestThermo11.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program ThermoTest11 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' dTemperature = dTemperature * dTemperature diff --git a/test/daily/TestThermo12.F90 b/test/daily/TestThermo12.F90 index cb8216bd..bd5a0ebd 100644 --- a/test/daily/TestThermo12.F90 +++ b/test/daily/TestThermo12.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program ThermoTest12 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo13.F90 b/test/daily/TestThermo13.F90 index 4777026a..347145fd 100644 --- a/test/daily/TestThermo13.F90 +++ b/test/daily/TestThermo13.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -37,7 +38,7 @@ program ThermoTest13 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'elephants' !an unsupported unit mass. - cThermoFileName = DATA_DIRECTORY // 'C-O.dat' + cThermoFileName = DATA_DIRECTORY // 'CO.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo14.F90 b/test/daily/TestThermo14.F90 index 994916d1..41c90a12 100644 --- a/test/daily/TestThermo14.F90 +++ b/test/daily/TestThermo14.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 02/15/2019 M. Poschmann Original + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -30,7 +31,7 @@ program ThermoTest14 implicit none ! Initialize variables: - cThermoFileName = DATA_DIRECTORY // 'test14.dat' + cThermoFileName = DATA_DIRECTORY // 'PdRuTcMo.dat' ! Parse the ChemSage data-file: call ParseCSDataFile(cThermoFileName) diff --git a/test/daily/TestThermo30.F90 b/test/daily/TestThermo30.F90 index 59814ce0..ecb5e9a0 100644 --- a/test/daily/TestThermo30.F90 +++ b/test/daily/TestThermo30.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 31/08/2018 B.W.N. Fitzpatrick Change system to fictive RKMP model + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -36,7 +37,7 @@ program TestThermo30 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'W-Au-Ar-O_01.dat' + cThermoFileName = DATA_DIRECTORY // 'WAuArO-1.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo31.F90 b/test/daily/TestThermo31.F90 index 06a466b6..f8025a59 100644 --- a/test/daily/TestThermo31.F90 +++ b/test/daily/TestThermo31.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Change to a fictive database + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -35,7 +36,7 @@ program TestThermo31 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'W-Au-Ar-O_02.dat' + cThermoFileName = DATA_DIRECTORY // 'WAuArO-2.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo32.F90 b/test/daily/TestThermo32.F90 index 3fcb68e1..03def2dc 100644 --- a/test/daily/TestThermo32.F90 +++ b/test/daily/TestThermo32.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use a fictive system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -35,7 +36,7 @@ program TestThermo32 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'W-Au-Ar-Ne-O_03.dat' + cThermoFileName = DATA_DIRECTORY // 'WAuArNeO-1.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo33.F90 b/test/daily/TestThermo33.F90 index 280ea4a8..565d61d6 100644 --- a/test/daily/TestThermo33.F90 +++ b/test/daily/TestThermo33.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use a fictive system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -35,7 +36,7 @@ program TestThermo33 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'W-Au-Ar-Ne-O_04.dat' + cThermoFileName = DATA_DIRECTORY // 'WAuArNeO-2.dat' ! Specify values: dPressure = 2D0 diff --git a/test/daily/TestThermo40.F90 b/test/daily/TestThermo40.F90 index daed5081..20eef065 100644 --- a/test/daily/TestThermo40.F90 +++ b/test/daily/TestThermo40.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo40 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo41.F90 b/test/daily/TestThermo41.F90 index da1c35cf..989f4f55 100644 --- a/test/daily/TestThermo41.F90 +++ b/test/daily/TestThermo41.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo41 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo42.F90 b/test/daily/TestThermo42.F90 index d77d93ba..f88ccb82 100644 --- a/test/daily/TestThermo42.F90 +++ b/test/daily/TestThermo42.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,8 @@ program TestThermo42 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo43.F90 b/test/daily/TestThermo43.F90 index f8530cb3..f45d778f 100644 --- a/test/daily/TestThermo43.F90 +++ b/test/daily/TestThermo43.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo43 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo44.F90 b/test/daily/TestThermo44.F90 index 1317809c..f9e8bc43 100644 --- a/test/daily/TestThermo44.F90 +++ b/test/daily/TestThermo44.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo44 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo45.F90 b/test/daily/TestThermo45.F90 index 55efe210..c4600d45 100644 --- a/test/daily/TestThermo45.F90 +++ b/test/daily/TestThermo45.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo45 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo46.F90 b/test/daily/TestThermo46.F90 index 15e0a658..47023408 100644 --- a/test/daily/TestThermo46.F90 +++ b/test/daily/TestThermo46.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! Purpose: ! ======== !> \details The purpose of this application test is to ensure that Thermochimica computes the correct @@ -38,7 +38,7 @@ program TestThermo46 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo47.F90 b/test/daily/TestThermo47.F90 index 097dee7b..ee4fae34 100644 --- a/test/daily/TestThermo47.F90 +++ b/test/daily/TestThermo47.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo47 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo48.F90 b/test/daily/TestThermo48.F90 index 3a8f7c3b..de43320a 100644 --- a/test/daily/TestThermo48.F90 +++ b/test/daily/TestThermo48.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo48 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo49.F90 b/test/daily/TestThermo49.F90 index d6545c66..adbc69da 100644 --- a/test/daily/TestThermo49.F90 +++ b/test/daily/TestThermo49.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo49 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo50.F90 b/test/daily/TestThermo50.F90 index 86630f4e..9d2ce474 100644 --- a/test/daily/TestThermo50.F90 +++ b/test/daily/TestThermo50.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo50 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo51.F90 b/test/daily/TestThermo51.F90 index 3771da64..f6d02806 100644 --- a/test/daily/TestThermo51.F90 +++ b/test/daily/TestThermo51.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo51 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo52.F90 b/test/daily/TestThermo52.F90 index 828175a5..bc0542e8 100644 --- a/test/daily/TestThermo52.F90 +++ b/test/daily/TestThermo52.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo52 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo53.F90 b/test/daily/TestThermo53.F90 index 57cc3807..8a00976a 100644 --- a/test/daily/TestThermo53.F90 +++ b/test/daily/TestThermo53.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo53 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo54.F90 b/test/daily/TestThermo54.F90 index 0b3ba502..7dc3e399 100644 --- a/test/daily/TestThermo54.F90 +++ b/test/daily/TestThermo54.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo54 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye_NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo56.F90 b/test/daily/TestThermo56.F90 index e1065a19..3432212f 100644 --- a/test/daily/TestThermo56.F90 +++ b/test/daily/TestThermo56.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 06/30/2020 M. Poschmann Original code + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -41,7 +42,7 @@ program TestThermo56 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'FeCuCbase.dat' + cThermoFileName = DATA_DIRECTORY // 'Kang-CuFeC.dat' ! Specify values: dTemperature = 1400D0 diff --git a/test/daily/TestThermo57.F90 b/test/daily/TestThermo57.F90 index 358433e3..1b2d28f8 100644 --- a/test/daily/TestThermo57.F90 +++ b/test/daily/TestThermo57.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo58.F90 b/test/daily/TestThermo58.F90 index 8becdbef..35d86e79 100644 --- a/test/daily/TestThermo58.F90 +++ b/test/daily/TestThermo58.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo59.F90 b/test/daily/TestThermo59.F90 index 6d94b347..5e96af68 100644 --- a/test/daily/TestThermo59.F90 +++ b/test/daily/TestThermo59.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo60.F90 b/test/daily/TestThermo60.F90 index 49ba31cb..b7fdaafd 100644 --- a/test/daily/TestThermo60.F90 +++ b/test/daily/TestThermo60.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo61.F90 b/test/daily/TestThermo61.F90 index 2d4f31af..87d68df0 100644 --- a/test/daily/TestThermo61.F90 +++ b/test/daily/TestThermo61.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 24/06/2021 M. Poschmann Original code + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo62.F90 b/test/daily/TestThermo62.F90 index c7741933..53d9e08f 100644 --- a/test/daily/TestThermo62.F90 +++ b/test/daily/TestThermo62.F90 @@ -15,7 +15,7 @@ program TestThermo62 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY //'NaCl-AlCl3.dat' + cThermoFileName = DATA_DIRECTORY //'ClAlNa.dat' ! Specify values: dTemperature = 2000D0 diff --git a/test/daily/TestThermo63.F90 b/test/daily/TestThermo63.F90 index cde78fe7..9ba721c6 100644 --- a/test/daily/TestThermo63.F90 +++ b/test/daily/TestThermo63.F90 @@ -15,7 +15,7 @@ program TestThermo63 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY //'NaCl-AlCl3.dat' + cThermoFileName = DATA_DIRECTORY //'ClAlNa.dat' ! Specify values: dTemperature = 1000D0 diff --git a/test/daily/TestThermo65.F90 b/test/daily/TestThermo65.F90 index 09cb8bfe..cb269f02 100644 --- a/test/daily/TestThermo65.F90 +++ b/test/daily/TestThermo65.F90 @@ -15,6 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 10/01/2021 M. Poschmann Original code + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -38,7 +39,7 @@ program TestThermo65 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'kaye-ternaryMiscibility.dat' + cThermoFileName = DATA_DIRECTORY // 'Kaye-ternaryMiscibility.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo72.F90 b/test/daily/TestThermo72.F90 index 42d6b983..31daf947 100644 --- a/test/daily/TestThermo72.F90 +++ b/test/daily/TestThermo72.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 01/10/2022 B.A.T. Breeden Modification to use Dupin's Zirc Data base with SUBI + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -46,7 +47,7 @@ program TestThermo72 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'CsTe.DAT' + cThermoFileName = DATA_DIRECTORY // 'CsTe-1.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo73.F90 b/test/daily/TestThermo73.F90 index a1c2b7da..ad8ae08f 100644 --- a/test/daily/TestThermo73.F90 +++ b/test/daily/TestThermo73.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 01/10/2022 B.A.T. Breeden Modification to use Dupin's Zirc Data base with SUBI + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -48,7 +49,7 @@ program TestThermo73 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'CaMnS.DAT' + cThermoFileName = DATA_DIRECTORY // 'CaMnS.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo74.F90 b/test/daily/TestThermo74.F90 index c8ea1b98..1b73d65f 100644 --- a/test/daily/TestThermo74.F90 +++ b/test/daily/TestThermo74.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 01/10/2022 B.A.T. Breeden Modification to use Dupin's Zirc Data base with SUBI + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -48,7 +49,7 @@ program TestThermo74 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'FeMnCaS_mod1.DAT' + cThermoFileName = DATA_DIRECTORY // 'FeMnCaS-1.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo75.F90 b/test/daily/TestThermo75.F90 index c98ec405..bd2801c2 100644 --- a/test/daily/TestThermo75.F90 +++ b/test/daily/TestThermo75.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 02/24/2022 B.A.T. Breeden SUBI Test Case + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -46,7 +47,7 @@ program TestThermo75 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'FeMnCaS_mod2.DAT' + cThermoFileName = DATA_DIRECTORY // 'FeMnCaS-2.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo76.F90 b/test/daily/TestThermo76.F90 index 2a52f14e..0d0f0569 100644 --- a/test/daily/TestThermo76.F90 +++ b/test/daily/TestThermo76.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 02/24/2022 B.A.T. Breeden SUBI Test Case + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -46,7 +47,7 @@ program TestThermo76 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'CsTe_mod1.DAT' + cThermoFileName = DATA_DIRECTORY // 'CsTe-2.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo80.F90 b/test/daily/TestThermo80.F90 index ad633898..8f5e867a 100644 --- a/test/daily/TestThermo80.F90 +++ b/test/daily/TestThermo80.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo80 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo81.F90 b/test/daily/TestThermo81.F90 index 746114f6..d6022f80 100644 --- a/test/daily/TestThermo81.F90 +++ b/test/daily/TestThermo81.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo81 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo82.F90 b/test/daily/TestThermo82.F90 index fee2ae5b..f258a566 100644 --- a/test/daily/TestThermo82.F90 +++ b/test/daily/TestThermo82.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo82 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo83.F90 b/test/daily/TestThermo83.F90 index 4eac0d28..84f9c888 100644 --- a/test/daily/TestThermo83.F90 +++ b/test/daily/TestThermo83.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo83 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo84.F90 b/test/daily/TestThermo84.F90 index 3febe415..74b408e8 100644 --- a/test/daily/TestThermo84.F90 +++ b/test/daily/TestThermo84.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo84 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo85.F90 b/test/daily/TestThermo85.F90 index 6104a922..ab2340c9 100644 --- a/test/daily/TestThermo85.F90 +++ b/test/daily/TestThermo85.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo85 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo86.F90 b/test/daily/TestThermo86.F90 index f6505a3e..dcb606ed 100644 --- a/test/daily/TestThermo86.F90 +++ b/test/daily/TestThermo86.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/08/2022 M. Poschmann SUBM Test Case + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -40,7 +41,7 @@ program TestThermo86 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo87.F90 b/test/daily/TestThermo87.F90 index 72aaadcd..37e696f1 100644 --- a/test/daily/TestThermo87.F90 +++ b/test/daily/TestThermo87.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/08/2022 M. Poschmann SUBM Test Case + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -40,7 +41,7 @@ program TestThermo87 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo88.F90 b/test/daily/TestThermo88.F90 index 843e94cd..6e7ab06b 100644 --- a/test/daily/TestThermo88.F90 +++ b/test/daily/TestThermo88.F90 @@ -16,7 +16,8 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/11/2022 M. Poschmann SUBM Test Case - ! + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! ! Purpose: ! ======== !> \details The purpose of this application test is to ensure that Thermochimica computes the correct @@ -40,7 +41,7 @@ program TestThermo88 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 diff --git a/test/daily/TestThermo89.F90 b/test/daily/TestThermo89.F90 index 455b6ff0..49d823ab 100644 --- a/test/daily/TestThermo89.F90 +++ b/test/daily/TestThermo89.F90 @@ -16,6 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/11/2022 M. Poschmann SUBM Test Case + ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +40,7 @@ program TestThermo89 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'subm-2sublatticeTest-mixing.dat' + cThermoFileName = DATA_DIRECTORY // 'ZrFeKClNaFOLi.dat' ! Specify values: dTemperature = 1000 From 815163069a12e722d30b8339203889fb39c9e21f Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Wed, 1 May 2024 15:26:18 -0400 Subject: [PATCH 03/13] naming convention --- .gitignore | 3 --- 1 file changed, 3 deletions(-) diff --git a/.gitignore b/.gitignore index 9872cdec..91b88c05 100644 --- a/.gitignore +++ b/.gitignore @@ -10,9 +10,6 @@ test/doc/ # ignore outputs *.out *.txt -*.dat -*.DAT -*.Dat *.json *.pdf *.mod From 41e1f160b4f66d750e3a7be581ce9270eaf3e046 Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Wed, 1 May 2024 15:28:43 -0400 Subject: [PATCH 04/13] adding data --- .gitignore | 1 - data/CO.dat | 172 ++ data/CaMnS.dat | 447 +++++ data/ClAlNa.dat | 253 +++ data/CsTe-1.dat | 233 +++ data/CsTe-2.dat | 43 + data/Dupin-ZrH.dat | 354 ++++ data/FeMnCaS-1.dat | 672 ++++++++ data/FeMnCaS-2.dat | 488 ++++++ data/HO.dat | 120 ++ data/Kang-CuFeC.dat | 491 ++++++ data/Kaye-MoPdRuRhTc.dat | 960 +++++++++++ data/Kaye-NobleMetals.dat | 582 +++++++ data/Kaye-ternaryMiscibility.dat | 273 ++++ data/Liang-AlMg.dat | 314 ++++ data/PdRuTcMo.dat | 2597 ++++++++++++++++++++++++++++++ data/Pham-CsI.dat | 211 +++ data/WAuArNeO-1.dat | 141 ++ data/WAuArNeO-2.dat | 226 +++ data/WAuArO-1.dat | 91 ++ data/WAuArO-2.dat | 95 ++ data/ZrFeKClNaFOLi.dat | 297 ++++ 22 files changed, 9060 insertions(+), 1 deletion(-) create mode 100644 data/CO.dat create mode 100644 data/CaMnS.dat create mode 100644 data/ClAlNa.dat create mode 100644 data/CsTe-1.dat create mode 100644 data/CsTe-2.dat create mode 100644 data/Dupin-ZrH.dat create mode 100644 data/FeMnCaS-1.dat create mode 100644 data/FeMnCaS-2.dat create mode 100644 data/HO.dat create mode 100644 data/Kang-CuFeC.dat create mode 100644 data/Kaye-MoPdRuRhTc.dat create mode 100644 data/Kaye-NobleMetals.dat create mode 100644 data/Kaye-ternaryMiscibility.dat create mode 100644 data/Liang-AlMg.dat create mode 100644 data/PdRuTcMo.dat create mode 100644 data/Pham-CsI.dat create mode 100644 data/WAuArNeO-1.dat create mode 100644 data/WAuArNeO-2.dat create mode 100644 data/WAuArO-1.dat create mode 100644 data/WAuArO-2.dat create mode 100644 data/ZrFeKClNaFOLi.dat diff --git a/.gitignore b/.gitignore index 91b88c05..0e8938d7 100644 --- a/.gitignore +++ b/.gitignore @@ -30,7 +30,6 @@ test/doc/ # ignore vscode cache .vscode/ # some of these will occasionally require manual override -data/ test/ python/ private_tests diff --git a/data/CO.dat b/data/CO.dat new file mode 100644 index 00000000..87545fec --- /dev/null +++ b/data/CO.dat @@ -0,0 +1,172 @@ + System O-C + 2 1 12 4 + O C + 15.99940000 12.01070000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + C + 4 3 0.0 1.0 + 2600.0000 712234.84 -11.891684 -21.741391 0.47346994E-03 + -.53611800E-07 -28855.579 + 1 -386.20250 99.00 + 6000.0000 1207023.0 -98.547935 -15.608903 0.00000000 + 0.00000000 -29392513. + 2 6562.6344 0.50 -91434.292 99.00 + 6001.0000 701947.43 2.8618228 -23.183583 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + C2 + 4 3 0.0 2.0 + 800.00000 871764.76 303.15125 -61.761335 0.00000000 + 0.00000000 -3625790.5 + 2 -3989.6220 0.50 0.18740113E+09 -2.00 + 6000.0000 660845.42 577.82306 -86.913591 0.18602205E-02 + -.55497861E-07 2311422.7 + 2 50919.010 99.00 -11873.025 0.50 + 6001.0000 792616.68 135.07245 -46.616551 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + C3 + 4 3 0.0 3.0 + 1500.0000 723423.86 845.05778 -121.92070 0.38058599E-02 + 0.00000000 543160.92 + 2 36528.039 99.00 -13274.987 0.50 + 6000.0000 785920.96 310.21610 -68.644142 0.00000000 + 0.00000000 1363274.3 + 2 8705.9429 99.00 -3803.8336 0.50 + 6001.0000 771494.48 181.33567 -57.742574 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + C4 + 4 3 0.0 4.0 + 1400.0000 922816.78 1115.1861 -160.26358 0.54306211E-02 + 0.00000000 344608.30 + 2 21259.177 99.00 -11768.944 0.50 + 6000.0000 977846.25 372.38730 -85.937369 0.00000000 + 0.00000000 2832263.4 + 2 -11212.104 99.00 930.64079 0.50 + 6001.0000 922640.55 385.92943 -86.914967 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + C5 + 4 3 0.0 5.0 + 1400.0000 917676.53 1496.0821 -206.81334 0.69790477E-02 + 0.00000000 532674.46 + 2 27433.257 99.00 -15301.437 0.50 + 6000.0000 992263.13 530.96948 -110.35172 0.00000000 + 0.00000000 3724647.1 + 2 -15513.530 99.00 1289.6211 0.50 + 6001.0000 915786.51 549.89052 -111.72145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O + 4 3 1.0 0.0 + 2200.0000 242682.20 -30.020448 -19.964968 -.13194946E-03 + 0.61589319E-08 -29327.439 + 1 83.809856 0.50 + 6000.0000 -84471.471 186.78944 -38.050669 0.00000000 + 0.00000000 12120739. + 2 70811.436 99.00 -8330.8535 0.50 + 6001.0000 236685.00 -8.3771889 -22.291487 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O2 + 4 4 2.0 0.0 + 1000.0000 -5219.3324 -12.179856 -26.924057 -.84893408E-02 + 0.11276942E-05 -114664.63 + 1 -316.64663 0.50 + 4000.0000 -389938.78 638.67678 -89.681327 0.72372244E-03 + 0.00000000 9341343.0 + 2 -16506.149 0.50 95803.960 99.00 + 6000.0000 -8951197.1 2742.7612 -249.17312 0.00000000 + 0.00000000 0.59248921E+09 + 2 -139742.68 0.50 1674792.2 99.00 + 6001.0000 -42014.302 116.92408 -44.371534 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O3 + 4 3 3.0 0.0 + 1900.0000 200310.28 315.13014 -76.555764 0.46115697E-02 + -.32267167E-06 -821844.45 + 1 -15871.007 99.00 + 6000.0000 -95706.532 344.94952 -73.713624 0.00000000 + 0.00000000 9320171.5 + 2 47079.583 99.00 -6138.3410 0.50 + 6001.0000 107048.81 191.83924 -61.231023 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CO + 4 3 1.0 1.0 + 1700.0000 -203680.54 609.35468 -90.753584 0.31175713E-02 + 0.00000000 770627.67 + 2 32063.316 99.00 -10357.020 0.50 + 6000.0000 -224220.54 142.21490 -44.086320 0.00000000 + 0.00000000 5816543.2 + 2 20893.908 99.00 -2749.1074 0.50 + 6001.0000 -133600.03 72.371771 -38.372791 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + C2O + 4 3 1.0 2.0 + 2300.0000 231186.62 664.35777 -107.49204 0.18364932E-02 + 0.00000000 413854.90 + 2 19637.467 99.00 -8280.8929 0.50 + 6000.0000 276457.54 102.96587 -54.804651 0.00000000 + 0.00000000 10638866. + 2 -14952.771 99.00 3832.3311 0.50 + 6001.0000 257586.58 214.98181 -64.090270 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CO2 + 4 3 2.0 1.0 + 1900.0000 -415578.81 642.65849 -103.34460 0.23713031E-02 + 0.00000000 20124.522 + 2 -6993.1489 0.50 11004.741 99.00 + 6000.0000 402917.74 -923.17324 49.197241 0.00000000 + 0.00000000 -21647150. + 3 -.82448878 1.50 30319.476 0.50 -196911.68 99.00 + 6001.0000 -439389.21 251.60871 -64.940924 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + C3O2 + 4 3 2.0 3.0 + 1400.0000 -233348.58 1753.8120 -234.75261 0.83038458E-02 + 0.00000000 1214665.1 + 2 53046.991 99.00 -21646.368 0.50 + 6000.0000 -54630.888 487.70053 -109.73369 0.00000000 + 0.00000000 2913316.3 + 2 -20511.152 99.00 1708.0096 0.50 + 6001.0000 -157027.98 513.96765 -111.66589 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + C_Graphite(s) + 4 3 0.0 1.0 + 1000.0000 20210.977 515.67115 -61.179098 0.40088454E-02 + 0.00000000 -412784.99 + 2 -4096.0558 0.50 1100795.9 -2.00 + 6000.0000 -13835.847 176.39550 -24.778075 -.47936188E-03 + 0.00000000 1441704.2 + 1 -158.76941 0.50 + 6001.0000 -33206.295 219.62603 -29.937896 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + C_diamond(s2) + 4 2 0.0 1.0 + 3000.0000 30879.186 209.52835 -28.008000 -.21380000E-03 + 0.00000000 -155590.00 + 1 -7729.5000 99.00 + 3001.0000 -17678.685 194.34620 -26.748876 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + C # + 4 1 0.0 1.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O # + 4 1 1.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/CaMnS.dat b/data/CaMnS.dat new file mode 100644 index 00000000..aacfbed9 --- /dev/null +++ b/data/CaMnS.dat @@ -0,0 +1,447 @@ + System CA-MN-S + 3 8 8 6 6 2 3 3 2 2 5 + Ca Mn S + 40.07800000 54.93800000 32.06600000 +6 1 2 3 4 5 6 +6 1 2 3 4 5 6 +GAS = MIXTURE PHASE = 1 +IDMX +S + 4 3 0.00 0.00 1.00 + 1000.0000 269797.37 2.2810291 -24.704710 0.37513720E-02 -0.54888717E-06 3450.3165 + 1 0.00000000 0.00 + 3400.0000 273925.00 -38.495866 -18.817480 -0.23003530E-03 -0.11870997E-07 -570436.50 + 1 0.00000000 0.00 + 6000.0000 257401.53 -0.94396721 -23.059310 -0.59854600E-06 0.20296117E-08 9368165.0 + 1 0.00000000 0.00 +S2 + 4 3 0.00 0.00 2.00 + 1000.0000 117374.55 2.9862956 -33.096780 -0.23254640E-02 0.18548017E-06 128593.60 + 1 0.00000000 0.00 + 3400.0000 117352.44 2.5038326 -33.047440 -0.21150245E-02 0.91660233E-07 175718.45 + 1 0.00000000 0.00 + 6000.0000 124361.09 14.518289 -35.192300 -0.59309250E-03 -0.75425933E-08 -7484105.0 + 1 0.00000000 0.00 +S3 + 4 2 0.00 0.00 3.00 + 1000.0000 126744.32 83.843568 -51.945610 -0.43385055E-02 0.66830033E-06 276938.30 + 1 0.00000000 0.00 + 6000.0000 123958.87 118.72043 -57.162420 -0.72907900E-05 0.24256683E-09 558805.00 + 1 0.00000000 0.00 +S4 + 4 2 0.00 0.00 4.00 + 900.0000 109847.44 203.90496 -71.679660 -0.90411550E-02 0.14714888E-05 505278.00 + 1 0.00000000 0.00 + 6000.0000 104526.08 272.79356 -82.050280 -0.18281010E-04 0.61980333E-09 1023588.5 + 1 0.00000000 0.00 +S5 + 4 3 0.00 0.00 5.00 + 900.0000 106276.07 170.26340 -73.990220 -0.35336475E-01 0.57687283E-05 227070.60 + 1 0.00000000 0.00 + 2800.0000 75139.885 544.89105 -129.53700 0.78790150E-02 -0.43261033E-06 3425257.0 + 1 0.00000000 0.00 + 6000.0000 114904.75 339.94576 -102.98010 0.22587700E-04 -0.79250250E-09 -7832715.0 + 1 0.00000000 0.00 +S6 + 4 3 0.00 0.00 6.00 + 1600.0000 57214.796 523.24074 -129.18380 -0.41523560E-03 -0.42713167E-06 779118.50 + 1 0.00000000 0.00 + 4200.0000 8925.7240 728.50904 -154.33630 0.20311780E-02 -0.17761350E-07 14908280. + 1 0.00000000 0.00 + 6000.0000 43158.785 657.51185 -146.39350 0.15928905E-02 -0.33460833E-07 -8046775.0 + 1 0.00000000 0.00 +S7 + 4 2 0.00 0.00 7.00 + 1500.0000 59623.003 634.18253 -152.29390 -0.31028470E-02 0.36615317E-06 940068.00 + 1 0.00000000 0.00 + 6000.0000 56671.325 666.28810 -156.95910 -0.24414170E-05 0.72853200E-10 1284129.5 + 1 0.00000000 0.00 +S8 + 4 4 0.00 0.00 8.00 + 800.0000 45619.029 695.99667 -165.19870 -0.10988600E-01 -0.13887568E-05 753634.00 + 1 0.00000000 0.00 + 1500.0000 22301.585 822.41812 -180.00910 -0.20252625E-01 0.30454300E-05 4785936.0 + 1 0.00000000 0.00 + 3900.0000 28125.336 992.47020 -207.71990 0.61396350E-02 -0.25797767E-06 -2943090.0 + 1 0.00000000 0.00 + 6000.0000 82396.411 766.11213 -179.34390 -0.25802190E-03 0.51717283E-08 -21845450. + 1 0.00000000 0.00 +IONIC_LIQ = MIXTURE PHASE = 2 +SUBI +Ca+2:S-2 + 4 8 2.00 0.00 2.00 + 388.3600 -822557.41 378.05057 -63.635600 -0.59467100E-01 -0.49884000E-06 -495038.00 + 1 0.00000000 0.00 + 428.1500 -11384921. 237121.44 -39557.428 65.563291 -0.20442833E-01 0.52907985E+09 + 1 0.00000000 0.00 + 432.2500 -17164545. 640050.43 -115247.23 270.58679 -0.10599467 -267148.00 + 1 0.00000000 0.00 + 453.1500 -1253371.9 15739.951 -2776.3276 5.6678609 -0.20276067E-02 -267148.00 + 1 0.00000000 0.00 + 500.0000 -629474.56 -2450.4613 373.28840 -0.52859210 0.10376700E-03 -16671548. + 1 0.00000000 0.00 + 717.0000 -625486.54 -2538.8331 387.94104 -0.55171374 0.11044361E-03 -16864786. + 1 0.00000000 0.00 + 1115.0000 -824346.23 486.60904 -81.974957 -0.45330740E-01 0.66766060E-05 -460386.00 + 1 0.00000000 0.00 + 6000.0000 -845333.82 827.85784 -134.00000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Ca+2:Va + 4 3 1.00 0.00 0.00 + 500.0000 5844.8460 62.483800 -16.313800 -0.11104550E-01 0.0000000 -133574.00 + 1 0.00000000 0.00 + 1115.0000 7838.8560 18.297900 -8.9874787 -0.22665370E-01 0.33383030E-05 -230193.00 + 1 0.00000000 0.00 + 2000.0000 -2654.9380 188.92230 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn+2:S-2 + 4 1 0.00 2.00 2.00 + 6000.0000 -408180.00 450.12000 -94.560000 -0.88800000E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn+2:Va + 4 2 0.00 1.00 0.00 + 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 + 1 0.00000000 0.00 + 6000.0000 -9993.9000 299.03600 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 + 2 3 + Ca+2 Mn+2 + S-2 Va S + 2 + 2.0000 2.00000 + -2.0000 -1.0000 0.00000 + 1 1 1 2 2 2 + 1 2 3 1 2 3 + 3 + 1 2 3 2 + -65000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -40000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 4 1 + 17331.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 5 1 + 100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 2 4 1 + 47000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 4 2 + 137000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -11400.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 2 + 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 + -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 + IONIC_LIQ = MIXTURE PHASE = 2 +SUBI +Ca+2:S-2 + 4 8 2.00 0.00 2.00 + 388.3600 -822557.41 378.05057 -63.635600 -0.59467100E-01 -0.49884000E-06 -495038.00 + 1 0.00000000 0.00 + 428.1500 -11384921. 237121.44 -39557.428 65.563291 -0.20442833E-01 0.52907985E+09 + 1 0.00000000 0.00 + 432.2500 -17164545. 640050.43 -115247.23 270.58679 -0.10599467 -267148.00 + 1 0.00000000 0.00 + 453.1500 -1253371.9 15739.951 -2776.3276 5.6678609 -0.20276067E-02 -267148.00 + 1 0.00000000 0.00 + 500.0000 -629474.56 -2450.4613 373.28840 -0.52859210 0.10376700E-03 -16671548. + 1 0.00000000 0.00 + 717.0000 -625486.54 -2538.8331 387.94104 -0.55171374 0.11044361E-03 -16864786. + 1 0.00000000 0.00 + 1115.0000 -824346.23 486.60904 -81.974957 -0.45330740E-01 0.66766060E-05 -460386.00 + 1 0.00000000 0.00 + 6000.0000 -845333.82 827.85784 -134.00000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Ca+2:Va + 4 3 1.00 0.00 0.00 + 500.0000 5844.8460 62.483800 -16.313800 -0.11104550E-01 0.0000000 -133574.00 + 1 0.00000000 0.00 + 1115.0000 7838.8560 18.297900 -8.9874787 -0.22665370E-01 0.33383030E-05 -230193.00 + 1 0.00000000 0.00 + 2000.0000 -2654.9380 188.92230 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn+2:S-2 + 4 1 0.00 2.00 2.00 + 6000.0000 -408180.00 450.12000 -94.560000 -0.88800000E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn+2:Va + 4 2 0.00 1.00 0.00 + 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 + 1 0.00000000 0.00 + 6000.0000 -9993.9000 299.03600 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 + 2 3 + Ca+2 Mn+2 + S-2 Va S + 2 + 2.0000 2.00000 + -2.0000 -1.0000 0.00000 + 1 1 1 2 2 2 + 1 2 3 1 2 3 + 3 + 1 2 3 2 + -65000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -40000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 4 1 + 17331.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 5 1 + 100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 2 4 1 + 47000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 4 2 + 137000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -11400.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 2 + 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 + -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +ALABANDITE = MIXTURE PHASE = 2 +SUBL +Ca:S + 4 4 1.00 0.00 1.00 + 368.3000 -486184.02 185.41603 -27.320800 -0.37633550E-01 0.77543330E-05 -133574.00 + 1 0.00000000 0.00 + 1115.0000 -487468.83 224.69119 -34.255639 -0.21999675E-01 0.14025580E-05 -93664.000 + 1 0.00000000 0.00 + 1300.0000 -589818.20 951.87899 -132.23409 0.12838689E-01 0.15875800E-06 18285450. + 1 0.00000000 0.00 + 2000.0000 -583304.428 857.202066 -114.292247 0.023733814 -1.2438E-06 18245540 + 1 0.00000000 0.00 +Mn:S + 4 1 0.00 1.00 1.00 + 2000.0000 -230200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 + 2 + 1.00000 1.00000 + 2 1 + Ca Mn + S + 1 2 + 1 1 + 3 + 1 2 3 2 + 33480.000 -7.2400000 0.0000000 0.0000000 0.0000000 0.0000000 + 3230.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +BCC_A2 = MIXTURE PHASE = 2 +SUBLM +1.000000 0.280000 +Ca:Va + 4 4 1.00 0.00 0.00 + 716.0000 -7020.8520 142.97016 -28.254100 0.72326000E-02 -0.45002170E-05 60578.000 + 1 0.00000000 0.00 + 1115.0000 1640.4750 1.9996940 -6.2760000 -0.16192100E-01 0.0000000 -523000.00 + 1 0.00000000 0.00 + 3000.0000 -142331.10 1023.5490 -143.87270 0.32543127E-01 -0.17040790E-05 25353771. + 1 0.00000000 0.00 + 3001.0000 321.63000 189.43306 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn:Va +16 2 0.00 1.00 0.00 + 1519.0000 -23188.830 307.70430 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.12651520E+31 -9.00 + 2000.0000 5544.5800 -4.5605000 0.0000000 0.0000000 0.0000000 0.0000000 + 1 -0.39169500E+30 -9.00 + -580.00000 -0.27000000 +S:Va + 4 2 0.00 0.00 1.00 + 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 + 2 + 1.00000 3.00000 + 3 1 + Ca Mn S + Va + 1 2 3 + 1 1 1 + 0 = end of magnetic excess parameters + 3 + 1 2 4 1 + 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +FCC_A1 = MIXTURE PHASE = 2 +SUBLM +0.333333 0.280000 +Ca:Va + 4 3 1.00 0.00 0.00 + 1115.0000 -4955.0620 72.794266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 + 1 0.00000000 0.00 + 3000.0000 -107304.43 799.98207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. + 1 0.00000000 0.00 + 3001.0000 -3703.1200 192.63995 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn:Va +16 2 0.00 1.00 0.00 + 1519.0000 -26070.100 309.66640 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.38619600E+31 -9.00 + 2000.0000 2663.3100 -2.5984000 0.0000000 0.0000000 0.0000000 0.0000000 + 1 0.22051130E+31 -9.00 + -1620.0000 -1.8600000 +S:Va + 4 2 0.00 0.00 1.00 + 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 + 2 + 1.00000 1.00000 + 3 1 + Ca Mn S + Va + 1 2 3 + 1 1 1 + 0 = end of magnetic excess parameters + 3 + 1 2 4 1 + 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +HCP_A3 = MIXTURE PHASE = 2 +SUBLM +0.333333 0.280000 +Ca:Va + 4 3 1.00 0.00 0.00 + 1115.0000 -4455.0620 73.494266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 + 1 0.00000000 0.00 + 3000.0000 -106804.43 800.68207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. + 1 0.00000000 0.00 + 3001.0000 -3203.1200 193.33995 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn:Va +16 2 0.00 1.00 0.00 + 1519.0000 -4439.3000 133.00700 -24.517700 -0.60000000E-02 0.0000000 69600.000 + 1 0.00000000 0.00 + 2000.0000 -27070.100 310.78940 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.38619600E+31 -9.00 + -1620.0000 -1.8600000 + 2 + 1.00000 0.50000 + 2 1 + Ca Mn + Va + 1 2 + 1 1 + 0 = end of magnetic excess parameters + 3 + 1 2 3 1 + 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +PYRRHOTITE = MIXTURE PHASE = 2 +SUBL +Mn:S + 4 1 0.00 1.00 1.00 + 6000.0000 -213200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 +Va:S + 4 2 0.00 0.00 1.00 + 368.3000 253371.04 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 6000.0000 252086.23 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 + 2 + 1.00000 1.00000 + 2 1 + Mn Va + S + 1 2 + 1 1 + 0 + CBCC_A12 = COMPOUND PHASE = 1.0000 +4 2 0.00 1.00 0.00 + 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 + 1 0.00000000 0.00 + 2000.0000 -28733.410 312.26480 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.16568470E+31 -9.00 + CUB_A13 = COMPOUND PHASE = 1.0000 + 4 2 0.00 1.00 0.00 + 1519.0000 -28290.760 311.29330 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.39675700E+31 -9.00 + 2000.0000 442.65000 -0.97150000 0.0000000 0.0000000 0.0000000 0.0000000 + 1 0.23107230E+31 -9.00 + MONOCLINIC = COMPOUND PHASE = 1.0000 + 4 3 0.00 0.00 1.00 + 388.3600 -5725.4220 89.544275 -17.413000 -0.99393500E-02 -0.70062000E-07 1250.0000 + 1 0.00000000 0.00 + 1300.0000 -7455.0080 114.78294 -21.153140 -0.85661630E-02 0.11124840E-05 122167.00 + 1 0.00000000 0.00 + 1301.0000 -11779.415 186.69906 -32.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 + ORTHORHOMBIC_S = COMPOUND PHASE = 1.0000 + 4 2 0.00 0.00 1.00 + 368.3000 -5228.9560 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 1301.0000 -6513.7690 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 + PYRITE = COMPOUND PHASE = 1.0000 + 4 3 0.00 1.00 2.00 + 368.3000 -242573.19 237.18752 -45.472200 -0.60405680E-01 0.15508666E-04 69827.000 + 1 0.00000000 0.00 + 1300.0000 -245142.82 315.73784 -59.341878 -0.29137930E-01 0.28051160E-05 149647.00 + 1 0.00000000 0.00 + 2000.0000 -265760.95 497.94364 -83.883678 -0.21790250E-01 0.28051160E-05 79820.000 + 1 0.16568470E+31 -9.00 +################################################### diff --git a/data/ClAlNa.dat b/data/ClAlNa.dat new file mode 100644 index 00000000..d7c51924 --- /dev/null +++ b/data/ClAlNa.dat @@ -0,0 +1,253 @@ + System Cl-Al-Na + 3 2 6 18 7 + Cl Al Na + 35.45300000 26.98153860 22.98976928 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + Na + 4 4 0.0 0.0 1.0 + 2000.0000 101102.10 -14.438273 -20.787864 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + 4000.0000 3131288.1 -3825.0799 320.90449 -.91316746E-02 + 0.0000 -87067690. + 2 -726550.40 99.00 111786.76 0.50 + 6000.0000 -20275279. 7061.1983 -580.64366 0.0000 + 0.0000 0.11965850E+10 + 2 3929424.2 99.00 -351684.70 0.50 + 6000.0000 37334.414 110.69923 -34.013265 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + NaCl + 4 2 1.0 0.0 1.0 + 2500.0000 -193139.03 21.476234 -37.364000 -.35500000E-03 + 0.0000 81603.050 + 1 0.0000 0.00 + 2500.0000 -195227.21 35.120437 -39.112887 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + AlCl3 + 4 2 3.00000 1.0 0.0 + 6000.0000 -617209.15 252.33621 -83.214500 0.0000 + 0.0000 869075.00 + 3 494.60000 99.00 -44.208000 0.50 -31788159. -2.00 + 6000.0000 -614180.22 251.06531 -83.106854 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + Al2Cl6 + 4 2 6.00000 2.00000 0.0 + 6000.0000 -1362692.4 767.26935 -182.80940 0.0000 + 0.0000 1569352.5 + 2 32.604000 0.50 -48030995. -2.00 + 6000.0000 -1361026.8 767.62460 -182.82878 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + NaAlCl4 + 4 2 4.00000 1.0 1.0 + 1500.0000 -1004787.4 458.22817 -131.53080 -.57105000E-03 + 0.0000 554303.50 + 1 0.0000 0.00 + 1500.0000 -1004594.1 466.41441 -132.75124 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + Na2Al2Cl8 + 4 2 8.00000 2.00000 2.00000 + 1500.0000 -2173104.9 1208.6987 -279.69060 -.11421500E-02 + 0.0000 1108607.5 + 1 0.0000 0.00 + 1500.0000 -2172718.4 1225.0723 -282.13162 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + MSsoln + SUBQ + 6 8 + NaCl 0.00 0.00 + 4 2 1.0 0.0 1.0 + 1500.1000 -417806.54 442.50914 -77.763800 0.37656000E-02 + 0.0000 0.0000 + 1 0.0000 0.00 + 4407.1001 -409332.81 359.88689 -66.466247 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + 1.0 1.0 0.00 0.00 0.00 + 2.40000 + Na 0.00 0.00 + 4 2 0.0 0.0 1.0 + 1600.1000 3374.8294 -179.20949 3.8495330 -.15066806E-02 + -.68646169E-06 0.0000 + 2 -7794.4359 99.00 4241.1425 0.50 + 4407.1001 8209.2053 67.022500 -21.00 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + 1.0 1.0 0.00 0.00 0.00 + 2.40000 + AlCl3 0.00 0.00 + 4 1 3.00000 1.0 0.0 + 4407.1001 -695406.24 671.22069 -125.52000 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + 1.0 3.00000 0.00 0.00 0.00 + 2.40000 + Al 0.00 0.00 + 4 3 0.0 1.0 0.0 + 720.0 127105.29 -1211.4093 117.83044 -.24491992E-01 + 0.0000 -952816.79 + 2 -52047.426 99.00 19378.141 0.50 + 3000.0000 -944.02909 177.67776 -31.751000 0.0000 + 0.0000 0.43920384E-11 + 1 0.0000 0.00 + 4407.1001 -944.02909 177.67776 -31.751000 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + 1.0 3.00000 0.00 0.00 0.00 + 2.40000 + Al2Cl6 0.00 0.00 + 4 1 6.00000 2.00000 0.0 + 4407.1001 -1428468.5 1342.4414 -251.04000 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + 1.0 6.00000 0.00 0.00 0.00 + 2.40000 + Al2 0.00 0.00 + 4 3 0.0 2.00000 0.0 + 720.0 254210.58 -2422.8186 235.66087 -.48983984E-01 + 0.0000 -1905633.6 + 2 -104094.85 99.00 38756.282 0.50 + 3000.0000 -1888.0582 355.35552 -63.502000 0.0000 + 0.0000 0.87840767E-11 + 1 0.0000 0.00 + 4407.1001 -1888.0582 355.35552 -63.502000 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + 1.0 6.00000 0.00 0.00 0.00 + 2.40000 + 3 2 + Na Al Al2 + Cl Va + 1.0 3.00000 6.00000 + 1 2 2 + 1.0 1.0 + 1 1 + 1 1 2 2 3 3 + 1 2 1 2 1 2 + 1 1 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 1 1 5 5 6.0000000 6.0000000 6.0000000 6.0000000 + 2 2 4 4 4.8000000 4.8000000 1.6000000 1.6000000 + 2 2 5 5 6.0000000 6.0000000 2.0000000 2.0000000 + 3 3 4 4 6.0000000 6.0000000 1.000 1.000 + 3 3 5 5 6.0000000 6.0000000 1.000 1.000 + 1 2 4 4 4.0000000 4.0000000 2.0000000 2.0000000 + 2 3 4 4 4.8000000 6.0000000 1.2307692 1.2307692 + 3 + G 1 2 4 4 0 0 0 0 + 0.0000 1.00 0.0000 1.00 0.0000 1.00 + 0.0000 0.00 0.0000 0.00 0.0000 0.00 + 0 0 -33555.700 -100.29720 13.124400 0.0000 + 0.0000 0.0000 + 3 + G 1 2 4 4 1 0 0 0 + 0.0000 1.00 0.0000 1.00 0.0000 1.00 + 0.0000 0.00 0.0000 0.00 0.0000 0.00 + 0 0 17572.800 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 3 + G 1 2 4 4 2 0 0 0 + 0.0000 1.00 0.0000 1.00 0.0000 1.00 + 0.0000 0.00 0.0000 0.00 0.0000 0.00 + 0 0 -14644.000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 3 + G 1 2 4 4 3 0 0 0 + 0.0000 1.00 0.0000 1.00 0.0000 1.00 + 0.0000 0.00 0.0000 0.00 0.0000 0.00 + 0 0 8368.0000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 3 + G 1 3 4 4 0 0 0 0 + 0.0000 1.00 0.0000 1.00 0.0000 1.00 + 0.0000 0.00 0.0000 0.00 0.0000 0.00 + 0 0 -24769.300 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 3 + G 1 3 4 4 0 1 0 0 + 0.0000 1.00 0.0000 1.00 0.0000 1.00 + 0.0000 0.00 0.0000 0.00 0.0000 0.00 + 0 0 5857.6000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 3 + G 1 3 4 4 0 7 0 0 + 0.0000 1.00 0.0000 1.00 0.0000 1.00 + 0.0000 0.00 0.0000 0.00 0.0000 0.00 + 0 0 46024.000 0.0000 0.0000 0.0000 + 0.0000 0.0000 + 0 + Na_solid(s) + 4 3 0.0 0.0 1.0 + 370.98000 -59594.506 -608.12041 83.612083 -.96523427E-01 + 0.0000 0.0000 + 1 16166.384 99.00 + 1000.0000 -460367.57 2193.6121 -233.40572 0.14936660E-01 + 0.0000 5806510.7 + 2 145943.73 99.00 -38503.267 0.50 + 1001.0000 2124.2258 75.180129 -21.00 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + NaCl_S1(s) + 4 2 1.0 0.0 1.0 + 1500.0000 -425542.29 240.42080 -45.940000 -.81590000E-02 + 0.0000 0.0000 + 1 0.0000 0.00 + 1500.0000 -443900.04 419.42650 -70.417000 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + AlCl3_S1(s) + 4 2 3.00000 1.0 0.0 + 1500.0000 -729433.05 352.31762 -64.983400 -.43929300E-01 + 0.0000 1827.5000 + 2 42.000000 99.00 -10.232000 0.50 + 1500.0000 -828145.01 1315.6769 -196.73163 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + NaAlCl4_S1(s) + 4 2 4.00000 1.0 1.0 + 440.0 -1184897.8 595.16282 -117.00000 -.52000000E-01 + 0.0000 0.0000 + 1 0.0000 0.00 + 440.00005 -1194965.0 873.69363 -162.76000 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + Na_solid(s) # + 4 3 0.0 0.0 1.0 + 370.98000 -59594.506 -608.12041 83.612083 -.96523427E-01 + 0.0000 0.0000 + 1 16166.384 99.00 + 1000.0000 -460367.57 2193.6121 -233.40572 0.14936660E-01 + 0.0000 5806510.7 + 2 145943.73 99.00 -38503.267 0.50 + 1001.0000 2124.2258 75.180129 -21.00 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + Al_solid(s) # + 4 2 0.0 1.0 0.0 + 1200.0000 2174.8191 262.98630 -45.924818 0.0000 + -.26162145E-05 0.0000 + 3 -2850.4189 99.00 1.0292234 1.50 990911.72 -2.00 + 1201.0000 -10524.175 188.12050 -31.751000 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 + Cl2(g) # + 4 4 2.00000 0.0 0.0 + 1600.0000 12809.016 -120.39923 -20.680767 0.0000 + 0.0000 -158356.65 + 3 -.25474356 1.50 2365.0449 0.50 -8299.3704 99.00 + 3800.0000 13434169. -55196.104 6062.5675 0.18893144 + -.48495258E-06 -.25706483E+09 + 3 -100.31370 1.50 952147.59 0.50 -3941479.6 99.00 + 6000.0000 29413795. -19700.928 1734.5976 0.0000 + 0.0000 -.14098302E+10 + 3 -8.2020644 1.50 692726.84 0.50 -6110513.9 99.00 + 6000.0000 -1966.4883 27.523866 -37.570456 0.0000 + 0.0000 0.0000 + 1 0.0000 0.00 diff --git a/data/CsTe-1.dat b/data/CsTe-1.dat new file mode 100644 index 00000000..b54e6b03 --- /dev/null +++ b/data/CsTe-1.dat @@ -0,0 +1,233 @@ + System Cs-Te + 2 3 14 3 2 11 + Cs Te + 132.91000000 127.60000000 +6 1 2 3 4 5 6 +6 1 2 3 4 5 6 +GAS = MIXTURE PHASE = 1 +IDMX +Cs + 4 4 1.00 0.00 + 1600.0000 70221.186 -34.943262 -21.012250 0.23869595E-03 -0.41704567E-07 4922.4480 + 1 0.00000000 0.00 + 3400.0000 65030.962 16.037320 -28.236640 0.41988735E-02 -0.42277100E-06 522968.50 + 1 0.00000000 0.00 + 5300.0000 366608.61 -1031.6439 100.10230 -0.20285495E-01 0.46132900E-06 -0.13338130E+09 + 1 0.00000000 0.00 + 6000.0000 21277.425 -330.32731 20.431070 -0.12545005E-01 0.33277983E-06 0.13752290E+09 + 1 0.00000000 0.00 +Cs2 + 4 5 2.00 0.00 + 700.0000 100114.05 -81.875234 -29.192100 -0.15842410E-01 0.44110350E-05 -87527.950 + 1 0.00000000 0.00 + 1700.0000 76365.616 232.86867 -76.742260 0.26454175E-01 -0.26421833E-05 2135020.0 + 1 0.00000000 0.00 + 3000.0000 250375.53 -857.02087 68.806630 -0.28077265E-01 0.12232853E-05 -37126965. + 1 0.00000000 0.00 + 4900.0000 -161131.90 641.49282 -115.76580 0.84194450E-02 -0.11690215E-06 0.13370865E+09 + 1 0.00000000 0.00 + 6000.0000 -155428.03 692.77374 -122.88900 0.10697520E-01 -0.21101800E-06 0.11397085E+09 + 1 0.00000000 0.00 +Cs2Te + 4 1 2.00 1.00 + 6000.0000 -84295.400 33.708600 -58.196000 -0.32000000E-05 0.46500000E-09 21465.000 + 2 -0.42666700E-13 4.00 0.16700000E-17 5.00 +Cs2Te2 + 4 1 2.00 2.00 + 6000.0000 -142735.00 104.63300 -83.141000 -0.90000000E-06 0.35000000E-10 36670.000 + 1 0.00000000 0.00 +Cs2Te3 + 4 1 2.00 3.00 + 6000.0000 -169753.00 202.28900 -108.06600 -0.13700000E-04 0.20233400E-08 64435.000 + 2 -0.18808300E-12 4.00 0.74400000E-17 5.00 +CsTe + 4 3 1.00 1.00 + 900.0000 50214.100 27.503100 -46.534000 0.33341500E-02 0.22775800E-05 147835.00 + 2 -0.17215100E-08 4.00 0.37754700E-12 5.00 + 2700.0000 53805.900 -3.8423800 -42.363000 0.47583000E-02 -0.12801900E-05 -307825.00 + 2 0.19991900E-09 4.00 -0.13208700E-13 5.00 + 6000.0000 50765.800 -26.551100 -38.275000 -0.10286000E-02 0.12249100E-06 1963110.0 + 2 -0.79092700E-11 4.00 0.21986000E-15 5.00 +CsTe2 + 4 1 1.00 2.00 + 6000.0000 -1041.8548 34.027400 -58.136820 0.60000000E-04 -0.15430000E-07 40665.830 + 2 -0.25384000E-11 4.00 0.18386000E-15 5.00 +Te + 4 3 0.00 1.00 + 500.0000 203253.65 -43.490755 -20.786000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 + 1000.0000 202890.83 -36.738880 -21.872700 0.14553700E-02 -0.36763167E-06 22851.600 + 1 0.00000000 0.00 + 6000.0000 207495.82 -82.600489 -15.280100 -0.27208900E-02 0.12593817E-06 -577900.00 + 1 0.00000000 0.00 +Te2 + 4 4 0.00 2.00 + 500.0000 152454.33 -19.557527 -35.700700 0.75350000E-03 -0.27257167E-05 0.0000000 + 1 0.00000000 0.00 + 1000.0000 156375.72 -103.31957 -21.905300 -0.20187900E-01 0.31063000E-05 -200257.00 + 1 0.00000000 0.00 + 2100.0000 134747.83 144.89094 -58.443600 0.70228000E-02 -0.66661833E-06 2176970.0 + 1 0.00000000 0.00 + 6000.0000 153116.36 -3.9123818 -38.032100 -0.18016950E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 +Te3 + 4 1 0.00 3.00 + 6000.0000 185372.13 54.592443 -58.183270 -0.44297250E-05 0.17586050E-09 75005.750 + 1 0.00000000 0.00 +Te4 + 4 1 0.00 4.00 + 6000.0000 191687.28 179.00570 -83.113780 -0.76935700E-05 0.30757867E-09 127261.65 + 1 0.00000000 0.00 +Te5 + 4 1 0.00 5.00 + 6000.0000 187059.01 263.05525 -108.07040 -0.43339235E-05 0.17180750E-09 111272.65 + 1 0.00000000 0.00 +Te6 + 4 1 0.00 6.00 + 6000.0000 186040.76 400.85694 -133.01600 -0.37411620E-05 0.14970055E-09 128382.55 + 1 0.00000000 0.00 +Te7 + 4 1 0.00 7.00 + 6000.0000 206091.40 501.61041 -157.95500 -0.48513465E-05 0.19268583E-09 156512.65 + 1 0.00000000 0.00 +IONIC_LIQUID = MIXTURE PHASE = 2 +SUBI +Cs+:Va + 4 2 1.00 0.00 + 301.5900 -15282.679 429.96875 -90.521258 0.20294220 -0.12790767E-03 245245.00 + 1 -0.35686700E-17 7.00 + 6000.0000 -11454.038 211.72884 -46.727330 0.20432690E-01 -0.40748460E-05 181528.00 + 1 0.00000000 0.00 +Cs2Te * 1.00 + 4 1 2.00 1.00 + 6000.0000 -350241.00 282.54823 -73.043000 -0.91226000E-02 0.73432900E-06 17688.000 + 1 0.00000000 0.00 +Te * 1.00 + 4 4 -0.00 1.00 + 626.4900 -17554.731 685.87764 -126.31800 0.22194350 -0.94207500E-04 827930.00 + 1 0.00000000 0.00 + 722.6600 -3165763.5 46756.357 -7196.4100 7.0977500 -0.13069283E-02 0.25805100E+09 + 1 0.00000000 0.00 + 1150.0000 180326.96 -1500.5791 202.74300 -0.14201600 0.16129733E-04 -24238450. + 1 0.00000000 0.00 + 1600.0000 6328.6870 148.70830 -32.559600 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 + 1 3 + Cs+ + Va Cs2Te Te + 2 + 1.00000 + 1.0000 0.0000 0.00000 + 1 1 1 + 1 2 3 + 3 + 1 3 4 3 + -62848.000 -41.615000 0.0000000 0.0000000 0.0000000 0.0000000 + 50917.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -11938.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +FCC_A1 = MIXTURE PHASE = 2 +SUBLM +0.333333 0.280000 +Cs:Te + 4 1 1.00 1.00 + 6000.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Cs:Va + 4 2 1.00 0.00 + 301.5900 -16873.820 438.19979 -90.521258 0.20294220 -0.12790767E-03 245245.00 + 1 0.00000000 0.00 + 2000.0000 -13053.817 219.98996 -46.727330 0.20432690E-01 -0.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 2 + 1.00000 1.00000 + 1 2 + Cs + Te Va + 1 1 + 1 2 + 0 = end of magnetic excess parameters + 0 + BCC_A2 = COMPOUND PHASE = 1.0000 +4 2 1.00 0.00 + 301.5900 -17373.820 436.89979 -90.521258 0.20294220 -0.12790767E-03 245245.00 + 1 0.00000000 0.00 + 2000.0000 -13553.817 218.68995 -46.727330 0.20432690E-01 -0.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + B_CS2TE = COMPOUND PHASE = 1.0000 + 4 1 2.00 1.00 + 6000.0000 -373671.00 304.43623 -73.043000 -0.91226000E-02 0.73432900E-06 17688.000 + 1 0.00000000 0.00 + B_CSTE = COMPOUND PHASE = 1.0000 + 4 4 1.00 0.96 + 301.5900 -214334.71 614.26577 -124.76321 0.21814318 -0.13293847E-03 394059.40 + 1 0.00000000 0.00 + 722.6600 -210514.71 396.05593 -80.969282 0.35633666E-01 -0.91056463E-05 330342.40 + 1 0.78016000E+22 -9.00 + 1150.0000 -191597.65 95.923197 -34.243490 -0.14353966E-01 0.73126632E-06 -1053809.6 + 1 0.78016000E+22 -9.00 + 6000.0000 -212661.91 387.92313 -77.984546 0.20432690E-01 -0.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + CS2TE = COMPOUND PHASE = 1.0000 + 4 1 2.00 1.00 + 6000.0000 -375621.00 306.61500 -73.043000 -0.91226000E-02 0.73432900E-06 17688.000 + 1 0.00000000 0.00 + CS2TE3 = COMPOUND PHASE = 1.0000 + 4 4 2.00 3.00 + 301.5900 -474915.28 1434.7823 -288.04862 0.45338745 -0.27153659E-03 955535.00 + 1 0.00000000 0.00 + 722.6600 -467275.27 998.36259 -200.46076 0.88368430E-01 -0.23870943E-04 828101.00 + 1 0.15603200E+23 -9.00 + 1150.0000 -408159.45 60.447791 -54.442661 -0.67842920E-01 0.68694090E-05 -3497374.0 + 1 0.15603200E+23 -9.00 + 6000.0000 -473985.28 972.94759 -191.13346 0.40865380E-01 -0.81496920E-05 363056.00 + 1 0.15603200E+23 -9.00 + CS2TE5 = COMPOUND PHASE = 1.0000 + 4 4 2.00 5.00 + 301.5900 -497130.04 1785.8340 -359.38602 0.48505615 -0.28201742E-03 1265565.0 + 1 0.00000000 0.00 + 722.6600 -489490.03 1349.4144 -271.79816 0.12003713 -0.34351777E-04 1138131.0 + 1 0.15603200E+23 -9.00 + 1150.0000 -390963.66 -213.77696 -28.434661 -0.14031512 0.16882143E-04 -6070994.0 + 1 0.15603200E+23 -9.00 + 6000.0000 -500673.38 1307.0560 -256.25266 0.40865380E-01 -0.81496920E-05 363056.00 + 1 0.15603200E+23 -9.00 + CS5TE3 = COMPOUND PHASE = 1.0000 + 4 1 5.00 3.00 + 6000.0000 -967568.60 892.10800 -206.82900 -0.21937000E-01 0.0000000 1040000.0 + 1 0.00000000 0.00 + CSTE = COMPOUND PHASE = 1.0000 + 4 4 1.00 0.96 + 301.5900 -217742.71 618.30377 -124.76321 0.21814318 -0.13293847E-03 394059.40 + 1 0.00000000 0.00 + 722.6600 -213922.71 400.09393 -80.969282 0.35633666E-01 -0.91056463E-05 330342.40 + 1 0.78016000E+22 -9.00 + 1150.0000 -195005.65 99.961197 -34.243490 -0.14353966E-01 0.73126632E-06 -1053809.6 + 1 0.78016000E+22 -9.00 + 6000.0000 -216069.91 391.96113 -77.984546 0.20432690E-01 -0.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + CSTE4 = COMPOUND PHASE = 1.0000 + 4 4 1.00 4.00 + 301.5900 -261310.44 1152.6054 -233.19606 0.26627960 -0.14886934E-03 865305.00 + 1 0.00000000 0.00 + 722.6600 -257490.43 934.39553 -189.40213 0.83770090E-01 -0.25036514E-04 801588.00 + 1 0.78016000E+22 -9.00 + 1150.0000 -178669.34 -316.15754 5.2886696 -0.12451171 0.15950622E-04 -4965712.0 + 1 0.78016000E+22 -9.00 + 6000.0000 -266437.11 900.50886 -176.96573 0.20432690E-01 -0.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + HCP_A3 = COMPOUND PHASE = 1.0000 +4 2 1.00 0.00 + 301.5900 -16873.820 438.89979 -90.521258 0.20294220 -0.12790767E-03 245245.00 + 1 0.00000000 0.00 + 2000.0000 -13053.817 220.68995 -46.727330 0.20432690E-01 -0.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + HEXAGONAL_A8 = COMPOUND PHASE = 1.0000 + 4 3 0.00 1.00 + 722.6600 -10544.679 183.37289 -35.668700 0.15834350E-01 -0.52404170E-05 155015.00 + 1 0.00000000 0.00 + 1150.0000 9160.5950 -129.26537 13.004000 -0.36236100E-01 0.50063670E-05 -1286810.0 + 1 0.00000000 0.00 + 1600.0000 -12781.349 174.90123 -32.559600 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +################################################### diff --git a/data/CsTe-2.dat b/data/CsTe-2.dat new file mode 100644 index 00000000..00b528ae --- /dev/null +++ b/data/CsTe-2.dat @@ -0,0 +1,43 @@ + System Cs-Te + 2 2 0 3 0 + Cs Te + 132.91000000 127.60000000 +6 1 2 3 4 5 6 +6 1 2 3 4 5 6 +IONIC_LIQUID = MIXTURE PHASE = 2 +SUBI +Cs+:Va + 4 2 1.00 0.00 + 301.5900 -15282.679 429.96875 -90.521258 0.20294220 -0.12790767E-03 245245.00 + 1 -0.35686700E-17 7.00 + 6000.0000 -11454.038 211.72884 -46.727330 0.20432690E-01 -0.40748460E-05 181528.00 + 1 0.00000000 0.00 +Cs2Te * 1.00 + 4 1 2.00 1.00 + 6000.0000 -350241.00 282.54823 -73.043000 -0.91226000E-02 0.73432900E-06 17688.000 + 1 0.00000000 0.00 +Te * 1.00 + 4 4 -0.00 1.00 + 626.4900 -17554.731 685.87764 -126.31800 0.22194350 -0.94207500E-04 827930.00 + 1 0.00000000 0.00 + 722.6600 -3165763.5 46756.357 -7196.4100 7.0977500 -0.13069283E-02 0.25805100E+09 + 1 0.00000000 0.00 + 1150.0000 180326.96 -1500.5791 202.74300 -0.14201600 0.16129733E-04 -24238450. + 1 0.00000000 0.00 + 1600.0000 6328.6870 148.70830 -32.559600 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 + 1 3 + Cs+ + Va Cs2Te Te + 2 + 1.00000 + -1.0000 0.0000 0.00000 + 1 1 1 + 1 2 3 + 4 + 1 2 3 4 3 + -1000000.000 41.0000 0.0000000 0.0000000 0.0000000 0.0000000 + -1000000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -523000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +################################################### diff --git a/data/Dupin-ZrH.dat b/data/Dupin-ZrH.dat new file mode 100644 index 00000000..d5f7e2e8 --- /dev/null +++ b/data/Dupin-ZrH.dat @@ -0,0 +1,354 @@ + System Zr-H + 2 7 5 2 2 2 2 2 2 11 + Zr H + 91.22400000 1.00794000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + H + 4 1 0.0 1.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H2 + 4 4 0.0 2.0 + 1000.0000 -9522.9741 78.527388 -31.357070 0.27589925E-02 + -.74639067E-06 56582.300 + 1 0.00000000 0.00 + 2100.0000 180.10866 -15.612826 -17.848570 -.58416800E-02 + 0.31461867E-06 -1280036.0 + 1 0.00000000 0.00 + 6000.0000 -18840.166 92.312025 -32.050820 -.10728235E-02 + 0.11428178E-07 3561002.5 + 1 0.00000000 0.00 + 6001.0000 -45213.865 179.58187 -42.258382 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr + 4 1 1.0 0.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr2 + 4 1 2.0 0.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + HZr + 4 1 1.0 1.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + BCC_A2 + SUBLM + 1.00000 0.400000 + ZR:H + 16 4 1.0 3.0 + 1000.0000 22740.944 243.44013 -71.197405 -.23942125E-03 + -.11195860E-05 119844.45 + 1 0.00000000 0.00 + 2100.0000 37295.568 102.22981 -50.934655 -.13140430E-01 + 0.47192800E-06 -1885083.0 + 1 0.00000000 0.00 + 2128.0000 8765.1559 264.11709 -72.238030 -.59871453E-02 + 0.17142267E-07 5376474.8 + 1 0.00000000 0.00 + 6000.0000 -9493.1693 401.19219 -90.220230 -.16092353E-02 + 0.17142267E-07 5341503.8 + 1 -.13428960E+32 -9.00 + 0.000000 0.000000 + ZR:VA + 16 2 1.0 0.0 + 2128.0000 -525.53900 124.94570 -25.607406 -.34008400E-03 + -.97290000E-08 25233.000 + 1 -.76143000E-10 4.00 + 6000.0000 -30705.956 264.28418 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.12760580E+33 -9.00 + 0.000000 0.000000 + 2 + 1.00000 3.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + 3 + 1 2 3 2 + -474971.00 359.00000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -267893.00 200.00000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + ZR2H + SUBL + ZR:H + 4 4 2.0 1.0 + 1000.0000 -66381.677 332.16179 -64.002135 -.73763238E-02 + -.37319533E-06 98233.150 + 1 0.00000000 0.00 + 2100.0000 -61530.136 285.09169 -57.247885 -.11676660E-01 + 0.15730933E-06 -570076.00 + 1 0.00000000 0.00 + 2128.0000 -71040.273 339.05411 -64.349010 -.92922318E-02 + 0.57140892E-08 1850443.3 + 1 0.00000000 0.00 + 6000.0000 -107556.92 613.20432 -100.31341 -.53641175E-03 + 0.57140892E-08 1780501.3 + 1 -.26857920E+32 -9.00 + ZR:VA + 4 2 2.0 0.0 + 2128.0000 -15655.189 251.29810 -48.323600 -.87558200E-02 + 0.00000000 69942.000 + 1 0.00000000 0.00 + 6000.0000 -52171.840 525.44831 -84.288000 0.00000000 + 0.00000000 0.00000000 + 1 -.26857920E+32 -9.00 + 2 + 2.00000 1.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + ZRH + SUBL + ZR:H + 4 4 1.0 1.0 + 1000.0000 -58554.082 206.51274 -39.840335 -.29984137E-02 + -.37319533E-06 63262.150 + 1 0.00000000 0.00 + 2100.0000 -53702.541 159.44264 -33.086085 -.72987500E-02 + 0.15730933E-06 -605047.00 + 1 0.00000000 0.00 + 2128.0000 -63212.678 213.40506 -40.187210 -.49143218E-02 + 0.57140892E-08 1815472.3 + 1 0.00000000 0.00 + 6000.0000 -81471.003 350.48017 -58.169410 -.53641175E-03 + 0.57140892E-08 1780501.3 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 -7827.5947 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -26085.920 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 1.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + ZRH2_DELTA + SUBL + ZR:H + 4 4 1.0 2.0 + 1000.0000 -187840.57 412.37644 -64.988870 -.16189175E-02 + -.74639067E-06 91553.300 + 1 0.00000000 0.00 + 2100.0000 -178137.49 318.23622 -51.480370 -.10219590E-01 + 0.31461867E-06 -1245065.0 + 1 0.00000000 0.00 + 2128.0000 -197157.76 426.16107 -65.682620 -.54507335E-02 + 0.11428178E-07 3595973.5 + 1 0.00000000 0.00 + 6000.0000 -215416.09 563.23618 -83.664820 -.10728235E-02 + 0.11428178E-07 3561002.5 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 -227.59500 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -18485.920 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 2.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 3 + 1 2 3 2 + 14385.000 -6.0000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -106445.00 87.300000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + ZRH2_EPSILON + SUBL + ZR:H + 4 4 1.0 2.0 + 1000.0000 -185565.57 314.67644 -51.652870 -.16189175E-02 + -.74639067E-06 91553.300 + 1 0.00000000 0.00 + 2100.0000 -175862.49 220.53622 -38.144370 -.10219590E-01 + 0.31461867E-06 -1245065.0 + 1 0.00000000 0.00 + 2128.0000 -194882.76 328.46107 -52.346620 -.54507335E-02 + 0.11428178E-07 3595973.5 + 1 0.00000000 0.00 + 6000.0000 -213141.09 465.53618 -70.328820 -.10728235E-02 + 0.11428178E-07 3561002.5 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 772.40500 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -17485.920 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 2.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 3 + 1 2 3 1 + 19900.000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + ZRH_GAMMA + SUBL + ZR:H + 4 4 1.0 1.0 + 1000.0000 -96696.582 220.16274 -37.907335 -.29984137E-02 + -.37319533E-06 63262.150 + 1 0.00000000 0.00 + 2100.0000 -91845.041 173.09264 -31.153085 -.72987500E-02 + 0.15730933E-06 -605047.00 + 1 0.00000000 0.00 + 2128.0000 -101355.18 227.05506 -38.254210 -.49143218E-02 + 0.57140892E-08 1815472.3 + 1 0.00000000 0.00 + 6000.0000 -119613.50 364.13017 -56.236410 -.53641175E-03 + 0.57140892E-08 1780501.3 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 772.40500 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -17485.920 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 1.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + Zr_liquid(s) + 4 2 1.0 0.0 + 2128.0000 10320.095 116.56824 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.16275000E-21 7.00 + 6000.0000 -8281.2648 253.81260 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_cbcc_a12(s2) + 4 3 1.0 0.0 + 2128.0000 -3225.3950 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -21483.721 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -21483.853 262.72435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_cub_a13(s3) + 4 3 1.0 0.0 + 2128.0000 -296.39499 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -18554.721 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -18554.853 262.72435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_fcc_a1(s4) + 4 3 1.0 0.0 + 2128.0000 -227.59499 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -18485.921 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -18486.053 261.82435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_hcp_a3(s5) + 4 3 1.0 0.0 + 2128.0000 -7827.5947 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -26085.920 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -26086.053 262.72435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_omega(s6) + 4 3 1.0 0.0 + 2128.0000 -8878.0820 144.43223 -26.855600 -.27994460E-02 + 0.00000000 38376.000 + 1 0.00000000 0.00 + 6000.0000 -29500.521 265.29086 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.71744500E+32 -9.00 + 6001.0000 -29499.811 265.28982 -42.143893 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_orthorhombic_a20(s7) + 4 3 1.0 0.0 + 2128.0000 4474.4611 124.94570 -25.607406 -.34008400E-03 + -.97290000E-08 25233.000 + 1 -.76143000E-10 4.00 + 6000.0000 -25705.952 264.28417 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.12760580E+33 -9.00 + 6001.0000 -25704.689 264.28232 -42.143810 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_tetragonal_u(s8) + 4 3 1.0 0.0 + 2128.0000 4474.4611 124.94570 -25.607406 -.34008400E-03 + -.97290000E-08 25233.000 + 1 -.76143000E-10 4.00 + 6000.0000 -25705.952 264.28417 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.12760580E+33 -9.00 + 6001.0000 -25704.689 264.28232 -42.143810 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr3_laves_c15(s) + 4 1 3.0 0.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr # + 4 1 1.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H # + 4 1 0.0 1.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/FeMnCaS-1.dat b/data/FeMnCaS-1.dat new file mode 100644 index 00000000..0cee4162 --- /dev/null +++ b/data/FeMnCaS-1.dat @@ -0,0 +1,672 @@ + System Ca-Fe-Mn-S + 4 11 8 9 9 3 4 2 2 4 3 2 3 2 + Ca Fe Mn + S + 40.07800000 55.84700000 54.93800000 + 32.06600000 +6 1 2 3 4 5 6 +6 1 2 3 4 5 6 +GAS = MIXTURE PHASE = 1 +IDMX +S + 4 3 0.00 0.00 0.00 1.00 + 1000.0000 269797.37 2.2810291 -24.704710 0.37513720E-02 -0.54888717E-06 3450.3165 + 1 0.00000000 0.00 + 3400.0000 273925.00 -38.495866 -18.817480 -0.23003530E-03 -0.11870997E-07 -570436.50 + 1 0.00000000 0.00 + 6000.0000 257401.53 -0.94396721 -23.059310 -0.59854600E-06 0.20296117E-08 9368165.0 + 1 0.00000000 0.00 +S2 + 4 3 0.00 0.00 0.00 2.00 + 1000.0000 117374.55 2.9862956 -33.096780 -0.23254640E-02 0.18548017E-06 128593.60 + 1 0.00000000 0.00 + 3400.0000 117352.44 2.5038326 -33.047440 -0.21150245E-02 0.91660233E-07 175718.45 + 1 0.00000000 0.00 + 6000.0000 124361.09 14.518289 -35.192300 -0.59309250E-03 -0.75425933E-08 -7484105.0 + 1 0.00000000 0.00 +S3 + 4 2 0.00 0.00 0.00 3.00 + 1000.0000 126744.32 83.843568 -51.945610 -0.43385055E-02 0.66830033E-06 276938.30 + 1 0.00000000 0.00 + 6000.0000 123958.87 118.72043 -57.162420 -0.72907900E-05 0.24256683E-09 558805.00 + 1 0.00000000 0.00 +S4 + 4 2 0.00 0.00 0.00 4.00 + 900.0000 109847.44 203.90496 -71.679660 -0.90411550E-02 0.14714888E-05 505278.00 + 1 0.00000000 0.00 + 6000.0000 104526.08 272.79356 -82.050280 -0.18281010E-04 0.61980333E-09 1023588.5 + 1 0.00000000 0.00 +S5 + 4 3 0.00 0.00 0.00 5.00 + 900.0000 106276.07 170.26340 -73.990220 -0.35336475E-01 0.57687283E-05 227070.60 + 1 0.00000000 0.00 + 2800.0000 75139.885 544.89105 -129.53700 0.78790150E-02 -0.43261033E-06 3425257.0 + 1 0.00000000 0.00 + 6000.0000 114904.75 339.94576 -102.98010 0.22587700E-04 -0.79250250E-09 -7832715.0 + 1 0.00000000 0.00 +S6 + 4 3 0.00 0.00 0.00 6.00 + 1600.0000 57214.796 523.24074 -129.18380 -0.41523560E-03 -0.42713167E-06 779118.50 + 1 0.00000000 0.00 + 4200.0000 8925.7240 728.50904 -154.33630 0.20311780E-02 -0.17761350E-07 14908280. + 1 0.00000000 0.00 + 6000.0000 43158.785 657.51185 -146.39350 0.15928905E-02 -0.33460833E-07 -8046775.0 + 1 0.00000000 0.00 +S7 + 4 2 0.00 0.00 0.00 7.00 + 1500.0000 59623.003 634.18253 -152.29390 -0.31028470E-02 0.36615317E-06 940068.00 + 1 0.00000000 0.00 + 6000.0000 56671.325 666.28810 -156.95910 -0.24414170E-05 0.72853200E-10 1284129.5 + 1 0.00000000 0.00 +S8 + 4 4 0.00 0.00 0.00 8.00 + 800.0000 45619.029 695.99667 -165.19870 -0.10988600E-01 -0.13887568E-05 753634.00 + 1 0.00000000 0.00 + 1500.0000 22301.585 822.41812 -180.00910 -0.20252625E-01 0.30454300E-05 4785936.0 + 1 0.00000000 0.00 + 3900.0000 28125.336 992.47020 -207.71990 0.61396350E-02 -0.25797767E-06 -2943090.0 + 1 0.00000000 0.00 + 6000.0000 82396.411 766.11213 -179.34390 -0.25802190E-03 0.51717283E-08 -21845450. + 1 0.00000000 0.00 +IONIC_LIQ +SUBI +Ca+2:S-2 + 4 3 2.00 0.00 0.00 2.00 + 500.0000 -814554.31 222.27120 -32.627600 -0.22209100E-01 0.0000000 -267148.00 + 1 0.00000000 0.00 + 1115.0000 -810566.29 133.89940 -17.974957 -0.45330740E-01 0.66766060E-05 -460386.00 + 1 0.00000000 0.00 + 6000.0000 -831553.88 475.14820 -70.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Ca+2:Va + 4 3 1.00 0.00 0.00 0.00 + 500.0000 5844.8460 62.483800 -16.313800 -0.11104550E-01 0.0000000 -133574.00 + 1 0.00000000 0.00 + 1115.0000 7838.8560 18.297900 -8.9874787 -0.22665370E-01 0.33383030E-05 -230193.00 + 1 0.00000000 0.00 + 2000.0000 -2654.9380 188.92230 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe+2:S-2 + 4 1 0.00 2.00 0.00 2.00 + 2000.0000 -243907.604 932.35564 -156.0000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe+2:Va + 4 2 0.00 1.00 0.00 0.00 + 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -10838.830 291.30200 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn+2:S-2 + 4 1 0.00 0.00 2.00 2.00 + 6000.0000 -408180.00 450.12000 -94.560000 -0.88800000E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn+2:Va + 4 2 0.00 0.00 1.00 0.00 + 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 + 1 0.00000000 0.00 + 6000.0000 -9993.9000 299.03600 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 + 3 3 + Ca+2 Fe+2 Mn+2 + S-2 Va S + 2 + 2.0000 2.0000 2.00000 + -2.0000 -1.0000 0.00000 + 1 1 1 2 2 2 3 3 3 + 1 2 3 1 2 3 1 2 3 + 3 + 1 2 4 1 + -55000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 4 2 + -65000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -40000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 4 5 1 + 17331.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 4 6 1 + 100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 2 5 1 + 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 5 1 + 47000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 4 1 + 20000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4 + 2 3 4 5 3 + -100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4 + 2 3 4 6 1 + 300000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 4 5 2 + 103758.00 -46.373400 0.0000000 0.0000000 0.0000000 0.0000000 + -27530.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 4 6 2 + 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 + -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 2 + -3950.0000 0.48900000 0.0000000 0.0000000 0.0000000 0.0000000 + 1145.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 3 4 5 2 + 137000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -11400.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 3 4 6 2 + 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 + -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 + IONIC_LIQ +SUBI +Ca+2:S-2 + 4 3 2.00 0.00 0.00 2.00 + 500.0000 -814554.31 222.27120 -32.627600 -0.22209100E-01 0.0000000 -267148.00 + 1 0.00000000 0.00 + 1115.0000 -810566.29 133.89940 -17.974957 -0.45330740E-01 0.66766060E-05 -460386.00 + 1 0.00000000 0.00 + 6000.0000 -831553.88 475.14820 -70.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Ca+2:Va + 4 3 1.00 0.00 0.00 0.00 + 500.0000 5844.8460 62.483800 -16.313800 -0.11104550E-01 0.0000000 -133574.00 + 1 0.00000000 0.00 + 1115.0000 7838.8560 18.297900 -8.9874787 -0.22665370E-01 0.33383030E-05 -230193.00 + 1 0.00000000 0.00 + 2000.0000 -2654.9380 188.92230 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe+2:S-2 + 4 1 0.00 2.00 0.00 2.00 + 2000.0000 -243907.604 932.35564 -156.0000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe+2:Va + 4 2 0.00 1.00 0.00 0.00 + 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -10838.830 291.30200 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn+2:S-2 + 4 1 0.00 0.00 2.00 2.00 + 6000.0000 -408180.00 450.12000 -94.560000 -0.88800000E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn+2:Va + 4 2 0.00 0.00 1.00 0.00 + 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 + 1 0.00000000 0.00 + 6000.0000 -9993.9000 299.03600 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 + 3 3 + Ca+2 Fe+2 Mn+2 + S-2 Va S + 2 + 2.0000 2.0000 2.00000 + -2.0000 -1.0000 0.00000 + 1 1 1 2 2 2 3 3 3 + 1 2 3 1 2 3 1 2 3 + 3 + 1 2 4 1 + -55000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 4 2 + -65000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -40000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 4 5 1 + 17331.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 4 6 1 + 100000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 2 5 1 + 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 5 1 + 47000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 4 1 + 20000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4 + 2 3 4 5 3 + -1000000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -1000000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 1000000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4 + 2 3 4 6 1 + 300000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 4 5 2 + 103758.00 -46.373400 0.0000000 0.0000000 0.0000000 0.0000000 + -27530.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 4 6 2 + 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 + -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 2 + -3950.0000 0.48900000 0.0000000 0.0000000 0.0000000 0.0000000 + 1145.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 3 4 5 2 + 137000.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -11400.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 3 4 6 2 + 96626.000 -43.614000 0.0000000 0.0000000 0.0000000 0.0000000 + -145966.00 49.429000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +ALABANDITE = MIXTURE PHASE = 2 +SUBL +Ca:S + 4 2 1.00 0.00 0.00 1.00 + 368.3000 -481228.96 112.62176 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 2000.0000 -482513.77 151.89692 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 +Fe:S + 4 1 0.00 1.00 0.00 1.00 + 6000.0000 -102138.00 -20.560000 1.7800000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn:S + 4 1 0.00 0.00 1.00 1.00 + 2000.0000 -230200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 + 2 + 1.00000 1.00000 + 3 1 + Ca Fe Mn + S + 1 2 3 + 1 1 1 + 3 + 1 2 4 1 + 46000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4 + 1 2 3 4 1 + -20000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 4 2 + 33480.000 -7.2400000 0.0000000 0.0000000 0.0000000 0.0000000 + 3230.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 4 1 + 3800.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +BCC_A2 = MIXTURE PHASE = 2 +SUBLM +1.000000 0.280000 +Ca:Va + 4 4 1.00 0.00 0.00 0.00 + 716.0000 -7020.8520 142.97016 -28.254100 0.72326000E-02 -0.45002170E-05 60578.000 + 1 0.00000000 0.00 + 1115.0000 1640.4750 1.9996940 -6.2760000 -0.16192100E-01 0.0000000 -523000.00 + 1 0.00000000 0.00 + 3000.0000 -142331.10 1023.5490 -143.87270 0.32543127E-01 -0.17040790E-05 25353771. + 1 0.00000000 0.00 + 3001.0000 321.63000 189.43306 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe:Va +16 2 0.00 1.00 0.00 0.00 + 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -25383.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.22960300E+32 -9.00 + 1043.0000 2.2200000 +Mn:Va +16 2 0.00 0.00 1.00 0.00 + 1519.0000 -23188.830 307.70430 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.12651520E+31 -9.00 + 2000.0000 5544.5800 -4.5605000 0.0000000 0.0000000 0.0000000 0.0000000 + 1 -0.39169500E+30 -9.00 + -580.00000 -0.27000000 +S:Va + 4 2 0.00 0.00 0.00 1.00 + 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 + 2 + 1.00000 3.00000 + 4 1 + Ca Fe Mn + S + Va + 1 2 3 4 + 1 1 1 1 + 3 + 2 3 5 1 + 123.000 0.000 + 0 = end of magnetic excess parameters + 3 + 1 2 5 1 + 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 5 1 + 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 1 + -2759.0000 1.2370000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 1 + 123.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 4 5 1 + -119675.00 -18.720100 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +CBCC_A12 = MIXTURE PHASE = 2 +SUBLM +0.333333 0.280000 +Fe:Va + 4 2 0.00 1.00 0.00 0.00 + 1811.0000 5970.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -20638.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.22960310E+32 -9.00 +Mn:Va +16 2 0.00 0.00 1.00 0.00 + 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 + 1 0.00000000 0.00 + 2000.0000 -28733.410 312.26480 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.16568470E+31 -9.00 + -285.00000 -0.66000000 + 2 + 1.00000 1.00000 + 2 1 + Fe Mn + Va + 1 2 + 1 1 + 0 = end of magnetic excess parameters + 3 + 1 2 3 1 + -10184.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +CUB_A13 = MIXTURE PHASE = 2 +SUBL +Fe:Va + 4 2 0.00 1.00 0.00 0.00 + 1811.0000 4970.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -21638.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.22960310E+32 -9.00 +Mn:Va + 4 2 0.00 0.00 1.00 0.00 + 1519.0000 -28290.760 311.29330 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.39675700E+31 -9.00 + 2000.0000 442.65000 -0.97150000 0.0000000 0.0000000 0.0000000 0.0000000 + 1 0.23107230E+31 -9.00 + 2 + 1.00000 1.00000 + 2 1 + Fe Mn + Va + 1 2 + 1 1 + 3 + 1 2 3 1 + -11518.000 2.8190000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +FCC_A1 = MIXTURE PHASE = 2 +SUBLM +0.333333 0.280000 +Ca:Va + 4 3 1.00 0.00 0.00 0.00 + 1115.0000 -4955.0620 72.794266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 + 1 0.00000000 0.00 + 3000.0000 -107304.43 799.98207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. + 1 0.00000000 0.00 + 3001.0000 -3703.1200 192.63995 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe:Va +16 2 0.00 1.00 0.00 0.00 + 1811.0000 -236.70000 132.41600 -24.664300 -0.37575200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -27097.396 300.25256 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.27885400E+32 -9.00 + -201.00000 -2.1000000 +Mn:Va +16 2 0.00 0.00 1.00 0.00 + 1519.0000 -26070.100 309.66640 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.38619600E+31 -9.00 + 2000.0000 2663.3100 -2.5984000 0.0000000 0.0000000 0.0000000 0.0000000 + 1 0.22051130E+31 -9.00 + -1620.0000 -1.8600000 +S:Va + 4 2 0.00 0.00 0.00 1.00 + 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 + 2 + 1.00000 1.00000 + 4 1 + Ca Fe Mn + S + Va + 1 2 3 4 + 1 1 1 1 + 3 + 2 3 5 2 + -2282.000 0.000 + -2068.000 0.000 + 0 = end of magnetic excess parameters + 3 + 1 2 5 1 + 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 5 1 + 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 2 + -7762.0000 3.8650000 0.0000000 0.0000000 0.0000000 0.0000000 + -259.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 2 + -2282.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -2068.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 4 5 1 + -108733.00 -18.000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +HCP_A3 = MIXTURE PHASE = 2 +SUBLM +0.333333 0.280000 +Ca:Va + 4 3 1.00 0.00 0.00 0.00 + 1115.0000 -4455.0620 73.494266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 + 1 0.00000000 0.00 + 3000.0000 -106804.43 800.68207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. + 1 0.00000000 0.00 + 3001.0000 -3203.1200 193.33995 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe:Va + 4 2 0.00 1.00 0.00 0.00 + 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -29340.780 304.56206 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.27885400E+32 -9.00 +Mn:Va +16 2 0.00 0.00 1.00 0.00 + 1519.0000 -4439.3000 133.00700 -24.517700 -0.60000000E-02 0.0000000 69600.000 + 1 0.00000000 0.00 + 2000.0000 -27070.100 310.78940 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.38619600E+31 -9.00 + -1620.0000 -1.8600000 + 2 + 1.00000 0.50000 + 3 1 + Ca Fe Mn + Va + 1 2 3 + 1 1 1 + 0 = end of magnetic excess parameters + 3 + 1 3 4 1 + 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 4 2 + -5582.0000 3.8650000 0.0000000 0.0000000 0.0000000 0.0000000 + 273.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +PYRITE = MIXTURE PHASE = 2 +SUBL +Fe:S + 4 2 0.00 1.00 0.00 2.00 + 1811.0000 -176537.30 172.70100 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -203146.58 347.87955 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.22960300E+32 -9.00 +Mn:S + 4 2 0.00 0.00 1.00 2.00 + 368.3000 -234457.91 107.12852 -22.014000 -0.53058000E-01 0.15508666E-04 0.0000000 + 1 0.00000000 0.00 + 2000.0000 -237027.54 185.67884 -35.883678 -0.21790250E-01 0.28051160E-05 79820.000 + 1 0.00000000 0.00 + 2 + 1.00000 2.00000 + 2 1 + Fe Mn + S + 1 2 + 1 1 + 3 + 1 2 3 1 + 15000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +PYRRHOTITE = MIXTURE PHASE = 2 +SUBL +Fe:S + 4 1 0.00 1.00 0.00 1.00 + 6000.0000 -107518.00 -18.190000 1.7800000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn:S + 4 1 0.00 0.00 1.00 1.00 + 6000.0000 -213200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 +Va:S + 4 2 0.00 0.00 0.00 1.00 + 368.3000 253371.04 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 6000.0000 252086.23 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 + 2 + 1.00000 1.00000 + 3 1 + Fe Mn Va + S + 1 2 3 + 1 1 1 + 3 + 1 3 4 2 + -407000.00 10.000000 0.0000000 0.0000000 0.0000000 0.0000000 + 60000.000 20.000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 2 4 1 + 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 + MONOCLINIC = COMPOUND PHASE = 1.0000 + 4 3 0.00 0.00 0.00 1.00 + 388.3600 -5725.4220 89.544275 -17.413000 -0.99393500E-02 -0.70062000E-07 1250.0000 + 1 0.00000000 0.00 + 1300.0000 -7455.0080 114.78294 -21.153140 -0.85661630E-02 0.11124840E-05 122167.00 + 1 0.00000000 0.00 + 1301.0000 -11779.415 186.69906 -32.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 + ORTHORHOMBIC_S = COMPOUND PHASE = 1.0000 + 4 2 0.00 0.00 0.00 1.00 + 368.3000 -5228.9560 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 1301.0000 -6513.7690 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 +################################################### diff --git a/data/FeMnCaS-2.dat b/data/FeMnCaS-2.dat new file mode 100644 index 00000000..945019ba --- /dev/null +++ b/data/FeMnCaS-2.dat @@ -0,0 +1,488 @@ + System Ca-Fe-Mn-S + 4 10 8 9 3 4 2 2 4 3 2 3 2 + Ca Fe Mn + S + 40.07800000 55.84700000 54.93800000 + 32.06600000 +6 1 2 3 4 5 6 +6 1 2 3 4 5 6 +GAS = MIXTURE PHASE = 1 +IDMX +S + 4 3 0.00 0.00 0.00 1.00 + 1000.0000 269797.37 2.2810291 -24.704710 0.37513720E-02 -0.54888717E-06 3450.3165 + 1 0.00000000 0.00 + 3400.0000 273925.00 -38.495866 -18.817480 -0.23003530E-03 -0.11870997E-07 -570436.50 + 1 0.00000000 0.00 + 6000.0000 257401.53 -0.94396721 -23.059310 -0.59854600E-06 0.20296117E-08 9368165.0 + 1 0.00000000 0.00 +S2 + 4 3 0.00 0.00 0.00 2.00 + 1000.0000 117374.55 2.9862956 -33.096780 -0.23254640E-02 0.18548017E-06 128593.60 + 1 0.00000000 0.00 + 3400.0000 117352.44 2.5038326 -33.047440 -0.21150245E-02 0.91660233E-07 175718.45 + 1 0.00000000 0.00 + 6000.0000 124361.09 14.518289 -35.192300 -0.59309250E-03 -0.75425933E-08 -7484105.0 + 1 0.00000000 0.00 +S3 + 4 2 0.00 0.00 0.00 3.00 + 1000.0000 126744.32 83.843568 -51.945610 -0.43385055E-02 0.66830033E-06 276938.30 + 1 0.00000000 0.00 + 6000.0000 123958.87 118.72043 -57.162420 -0.72907900E-05 0.24256683E-09 558805.00 + 1 0.00000000 0.00 +S4 + 4 2 0.00 0.00 0.00 4.00 + 900.0000 109847.44 203.90496 -71.679660 -0.90411550E-02 0.14714888E-05 505278.00 + 1 0.00000000 0.00 + 6000.0000 104526.08 272.79356 -82.050280 -0.18281010E-04 0.61980333E-09 1023588.5 + 1 0.00000000 0.00 +S5 + 4 3 0.00 0.00 0.00 5.00 + 900.0000 106276.07 170.26340 -73.990220 -0.35336475E-01 0.57687283E-05 227070.60 + 1 0.00000000 0.00 + 2800.0000 75139.885 544.89105 -129.53700 0.78790150E-02 -0.43261033E-06 3425257.0 + 1 0.00000000 0.00 + 6000.0000 114904.75 339.94576 -102.98010 0.22587700E-04 -0.79250250E-09 -7832715.0 + 1 0.00000000 0.00 +S6 + 4 3 0.00 0.00 0.00 6.00 + 1600.0000 57214.796 523.24074 -129.18380 -0.41523560E-03 -0.42713167E-06 779118.50 + 1 0.00000000 0.00 + 4200.0000 8925.7240 728.50904 -154.33630 0.20311780E-02 -0.17761350E-07 14908280. + 1 0.00000000 0.00 + 6000.0000 43158.785 657.51185 -146.39350 0.15928905E-02 -0.33460833E-07 -8046775.0 + 1 0.00000000 0.00 +S7 + 4 2 0.00 0.00 0.00 7.00 + 1500.0000 59623.003 634.18253 -152.29390 -0.31028470E-02 0.36615317E-06 940068.00 + 1 0.00000000 0.00 + 6000.0000 56671.325 666.28810 -156.95910 -0.24414170E-05 0.72853200E-10 1284129.5 + 1 0.00000000 0.00 +S8 + 4 4 0.00 0.00 0.00 8.00 + 800.0000 45619.029 695.99667 -165.19870 -0.10988600E-01 -0.13887568E-05 753634.00 + 1 0.00000000 0.00 + 1500.0000 22301.585 822.41812 -180.00910 -0.20252625E-01 0.30454300E-05 4785936.0 + 1 0.00000000 0.00 + 3900.0000 28125.336 992.47020 -207.71990 0.61396350E-02 -0.25797767E-06 -2943090.0 + 1 0.00000000 0.00 + 6000.0000 82396.411 766.11213 -179.34390 -0.25802190E-03 0.51717283E-08 -21845450. + 1 0.00000000 0.00 +IONIC_LIQ +SUBI +Ca+2:S-2 + 4 3 2.00 0.00 0.00 2.00 + 500.0000 -814554.31 222.27120 -32.627600 -0.22209100E-01 0.0000000 -267148.00 + 1 0.00000000 0.00 + 1115.0000 -810566.29 133.89940 -17.974957 -0.45330740E-01 0.66766060E-05 -460386.00 + 1 0.00000000 0.00 + 6000.0000 -831553.88 475.14820 -70.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Ca+2:Va + 4 3 1.00 0.00 0.00 0.00 + 500.0000 5844.8460 62.483800 -16.313800 -0.11104550E-01 0.0000000 -133574.00 + 1 0.00000000 0.00 + 1115.0000 7838.8560 18.297900 -8.9874787 -0.22665370E-01 0.33383030E-05 -230193.00 + 1 0.00000000 0.00 + 2000.0000 -2654.9380 188.92230 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe+2:S-2 + 4 1 0.00 2.00 0.00 2.00 + 2000.0000 -243907.604 932.35564 -156.0000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe+2:Va + 4 2 0.00 1.00 0.00 0.00 + 1811.0000 13265.870 117.57557 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 -3.67516E-21 7.00 + 6000.0000 -10838.830 291.30200 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn+2:S-2 + 4 1 0.00 0.00 2.00 2.00 + 6000.0000 -408180.00 450.12000 -94.560000 -0.88800000E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn+2:Va + 4 2 0.00 0.00 1.00 0.00 + 1519.0000 9744.6300 117.43820 -23.458200 -0.73476800E-02 0.0000000 69827.000 + 1 -4.41929E-21 7.00 + 6000.0000 -9993.9000 299.03600 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +S * 2.00 + 4 6 -0.00 -0.00 -0.00 2.00 + 388.3600 -8003.0980 155.77937 -31.008000 -0.37258000E-01 -0.49884000E-06 -227890.00 + 1 0.00000000 0.00 + 428.1500 -10570367. 236899.17 -39524.800 65.585500 -0.20442833E-01 0.52934700E+09 + 1 0.00000000 0.00 + 432.2500 -16349990. 639828.16 -115214.60 270.60900 -0.10599467 0.0000000 + 1 0.00000000 0.00 + 453.1500 -438817.60 15517.680 -2743.7000 5.6900700 -0.20276067E-02 0.0000000 + 1 0.00000000 0.00 + 717.0000 185079.74 -2672.7325 405.91600 -0.50638300 0.10376700E-03 -16404400. + 1 0.00000000 0.00 + 2000.0000 -13779.944 352.70964 -64.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 + 3 3 + Ca+2 Fe+2 Mn+2 + S-2 Va S + 2 + 2.0000 2.0000 2.00000 + -2.0000 -1.0000 0.00000 + 1 1 1 2 2 2 3 3 3 + 1 2 3 1 2 3 1 2 3 + 4 + 1 2 3 5 3 + -100000.00 20.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -50000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -25000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +ALABANDITE = MIXTURE PHASE = 2 +SUBL +Ca:S + 4 2 1.00 0.00 0.00 1.00 + 368.3000 -481228.96 112.62176 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 2000.0000 -482513.77 151.89692 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 +Fe:S + 4 1 0.00 1.00 0.00 1.00 + 6000.0000 -102138.00 -20.560000 1.7800000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn:S + 4 1 0.00 0.00 1.00 1.00 + 2000.0000 -230200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 + 2 + 1.00000 1.00000 + 3 1 + Ca Fe Mn + S + 1 2 3 + 1 1 1 + 3 + 1 2 4 1 + 46000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 4 + 1 2 3 4 1 + -20000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 4 2 + 33480.000 -7.2400000 0.0000000 0.0000000 0.0000000 0.0000000 + 3230.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 4 1 + 3800.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +BCC_A2 = MIXTURE PHASE = 2 +SUBLM +1.000000 0.280000 +Ca:Va + 4 4 1.00 0.00 0.00 0.00 + 716.0000 -7020.8520 142.97016 -28.254100 0.72326000E-02 -0.45002170E-05 60578.000 + 1 0.00000000 0.00 + 1115.0000 1640.4750 1.9996940 -6.2760000 -0.16192100E-01 0.0000000 -523000.00 + 1 0.00000000 0.00 + 3000.0000 -142331.10 1023.5490 -143.87270 0.32543127E-01 -0.17040790E-05 25353771. + 1 0.00000000 0.00 + 3001.0000 321.63000 189.43306 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe:Va +16 2 0.00 1.00 0.00 0.00 + 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -25383.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.22960300E+32 -9.00 + 1043.0000 2.2200000 +Mn:Va +16 2 0.00 0.00 1.00 0.00 + 1519.0000 -23188.830 307.70430 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.12651520E+31 -9.00 + 2000.0000 5544.5800 -4.5605000 0.0000000 0.0000000 0.0000000 0.0000000 + 1 -0.39169500E+30 -9.00 + -580.00000 -0.27000000 +S:Va + 4 2 0.00 0.00 0.00 1.00 + 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 + 2 + 1.00000 3.00000 + 4 1 + Ca Fe Mn + S + Va + 1 2 3 4 + 1 1 1 1 + 3 + 2 3 5 1 + 123.000 0.000 + 0 = end of magnetic excess parameters + 3 + 1 2 5 1 + 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 5 1 + 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 1 + -2759.0000 1.2370000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 1 + 123.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 4 5 1 + -119675.00 -18.720100 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +CBCC_A12 = MIXTURE PHASE = 2 +SUBLM +0.333333 0.280000 +Fe:Va + 4 2 0.00 1.00 0.00 0.00 + 1811.0000 5970.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -20638.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.22960310E+32 -9.00 +Mn:Va +16 2 0.00 0.00 1.00 0.00 + 1519.0000 -8115.2800 130.05900 -23.458200 -0.73476800E-02 0.0000000 69827.000 + 1 0.00000000 0.00 + 2000.0000 -28733.410 312.26480 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.16568470E+31 -9.00 + -285.00000 -0.66000000 + 2 + 1.00000 1.00000 + 2 1 + Fe Mn + Va + 1 2 + 1 1 + 0 = end of magnetic excess parameters + 3 + 1 2 3 1 + -10184.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +CUB_A13 = MIXTURE PHASE = 2 +SUBL +Fe:Va + 4 2 0.00 1.00 0.00 0.00 + 1811.0000 4970.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -21638.581 299.31255 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.22960310E+32 -9.00 +Mn:Va + 4 2 0.00 0.00 1.00 0.00 + 1519.0000 -28290.760 311.29330 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.39675700E+31 -9.00 + 2000.0000 442.65000 -0.97150000 0.0000000 0.0000000 0.0000000 0.0000000 + 1 0.23107230E+31 -9.00 + 2 + 1.00000 1.00000 + 2 1 + Fe Mn + Va + 1 2 + 1 1 + 3 + 1 2 3 1 + -11518.000 2.8190000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +FCC_A1 = MIXTURE PHASE = 2 +SUBLM +0.333333 0.280000 +Ca:Va + 4 3 1.00 0.00 0.00 0.00 + 1115.0000 -4955.0620 72.794266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 + 1 0.00000000 0.00 + 3000.0000 -107304.43 799.98207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. + 1 0.00000000 0.00 + 3001.0000 -3703.1200 192.63995 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe:Va +16 2 0.00 1.00 0.00 0.00 + 1811.0000 -236.70000 132.41600 -24.664300 -0.37575200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -27097.396 300.25256 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.27885400E+32 -9.00 + -201.00000 -2.1000000 +Mn:Va +16 2 0.00 0.00 1.00 0.00 + 1519.0000 -26070.100 309.66640 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.38619600E+31 -9.00 + 2000.0000 2663.3100 -2.5984000 0.0000000 0.0000000 0.0000000 0.0000000 + 1 0.22051130E+31 -9.00 + -1620.0000 -1.8600000 +S:Va + 4 2 0.00 0.00 0.00 1.00 + 368.3000 99771.044 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 1301.0000 98486.231 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 + 2 + 1.00000 1.00000 + 4 1 + Ca Fe Mn + S + Va + 1 2 3 4 + 1 1 1 1 + 3 + 2 3 5 2 + -2282.000 0.000 + -2068.000 0.000 + 0 = end of magnetic excess parameters + 3 + 1 2 5 1 + 120705.00 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 3 5 1 + 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 2 + -7762.0000 3.8650000 0.0000000 0.0000000 0.0000000 0.0000000 + -259.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 5 2 + -2282.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + -2068.0000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 4 5 1 + -108733.00 -18.000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +HCP_A3 = MIXTURE PHASE = 2 +SUBLM +0.333333 0.280000 +Ca:Va + 4 3 1.00 0.00 0.00 0.00 + 1115.0000 -4455.0620 73.494266 -16.313800 -0.11104550E-01 0.0000000 -133574.00 + 1 0.00000000 0.00 + 3000.0000 -106804.43 800.68207 -114.29225 0.23733814E-01 -0.12438000E-05 18245540. + 1 0.00000000 0.00 + 3001.0000 -3203.1200 193.33995 -35.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Fe:Va + 4 2 0.00 1.00 0.00 0.00 + 1811.0000 1225.7000 124.13400 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -29340.780 304.56206 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.27885400E+32 -9.00 +Mn:Va +16 2 0.00 0.00 1.00 0.00 + 1519.0000 -4439.3000 133.00700 -24.517700 -0.60000000E-02 0.0000000 69600.000 + 1 0.00000000 0.00 + 2000.0000 -27070.100 310.78940 -48.000000 0.0000000 0.0000000 0.0000000 + 1 0.38619600E+31 -9.00 + -1620.0000 -1.8600000 + 2 + 1.00000 0.50000 + 3 1 + Ca Fe Mn + Va + 1 2 3 + 1 1 1 + 0 = end of magnetic excess parameters + 3 + 1 3 4 1 + 60000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 2 3 4 2 + -5582.0000 3.8650000 0.0000000 0.0000000 0.0000000 0.0000000 + 273.00000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +PYRITE = MIXTURE PHASE = 2 +SUBL +Fe:S + 4 2 0.00 1.00 0.00 2.00 + 1811.0000 -176537.30 172.70100 -23.514300 -0.43975200E-02 -0.58927000E-07 77359.000 + 1 0.00000000 0.00 + 6000.0000 -203146.58 347.87955 -46.000000 0.0000000 0.0000000 0.0000000 + 1 0.22960300E+32 -9.00 +Mn:S + 4 2 0.00 0.00 1.00 2.00 + 368.3000 -234457.91 107.12852 -22.014000 -0.53058000E-01 0.15508666E-04 0.0000000 + 1 0.00000000 0.00 + 2000.0000 -237027.54 185.67884 -35.883678 -0.21790250E-01 0.28051160E-05 79820.000 + 1 0.00000000 0.00 + 2 + 1.00000 2.00000 + 2 1 + Fe Mn + S + 1 2 + 1 1 + 3 + 1 2 3 1 + 15000.000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 +PYRRHOTITE = MIXTURE PHASE = 2 +SUBL +Fe:S + 4 1 0.00 1.00 0.00 1.00 + 6000.0000 -107518.00 -18.190000 1.7800000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 +Mn:S + 4 1 0.00 0.00 1.00 1.00 + 6000.0000 -213200.00 239.00000 -47.280000 -0.44400000E-02 0.0000000 0.0000000 + 1 0.00000000 0.00 +Va:S + 4 2 0.00 0.00 0.00 1.00 + 368.3000 253371.04 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 6000.0000 252086.23 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 + 2 + 1.00000 1.00000 + 3 1 + Fe Mn Va + S + 1 2 3 + 1 1 1 + 3 + 1 3 4 2 + -407000.00 10.000000 0.0000000 0.0000000 0.0000000 0.0000000 + 60000.000 20.000000 0.0000000 0.0000000 0.0000000 0.0000000 + 3 + 1 2 4 1 + 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 + 0 + MONOCLINIC = COMPOUND PHASE = 1.0000 + 4 3 0.00 0.00 0.00 1.00 + 388.3600 -5725.4220 89.544275 -17.413000 -0.99393500E-02 -0.70062000E-07 1250.0000 + 1 0.00000000 0.00 + 1300.0000 -7455.0080 114.78294 -21.153140 -0.85661630E-02 0.11124840E-05 122167.00 + 1 0.00000000 0.00 + 1301.0000 -11779.415 186.69906 -32.000000 0.0000000 0.0000000 0.0000000 + 1 0.00000000 0.00 + ORTHORHOMBIC_S = COMPOUND PHASE = 1.0000 + 4 2 0.00 0.00 0.00 1.00 + 368.3000 -5228.9560 55.401762 -11.007000 -0.26529000E-01 0.77543330E-05 0.0000000 + 1 0.00000000 0.00 + 1301.0000 -6513.7690 94.676922 -17.941839 -0.10895125E-01 0.14025580E-05 39910.000 + 1 0.00000000 0.00 +################################################### diff --git a/data/HO.dat b/data/HO.dat new file mode 100644 index 00000000..e24eda1c --- /dev/null +++ b/data/HO.dat @@ -0,0 +1,120 @@ + System O-H + 2 1 9 2 + O H + 15.99940000 1.00794000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + H + 4 1 0.0 1.0 + 6000.0000 211801.65 24.500245 -20.786000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H2 + 4 4 0.0 2.0 + 1200.0000 -13779.823 -17.824781 -19.825631 -.15388637E-02 + -.23830749E-06 147589.95 + 1 779.44498 0.50 + 4100.0000 330318.97 -121.44530 -14.387460 -.10320538E-02 + 0.00000000 -10416577. + 2 -74353.404 99.00 8539.3383 0.50 + 6000.0000 5123954.0 -941.72642 42.957060 0.00000000 + 0.00000000 -.36536589E+09 + 2 -931953.90 99.00 68151.779 0.50 + 6001.0000 -43508.638 176.80798 -41.974318 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O + 4 3 1.0 0.0 + 2200.0000 242682.20 -30.020448 -19.964968 -.13194946E-03 + 0.61589319E-08 -29327.439 + 1 83.809856 0.50 + 6000.0000 -84471.471 186.78944 -38.050669 0.00000000 + 0.00000000 12120739. + 2 70811.436 99.00 -8330.8535 0.50 + 6001.0000 236685.00 -8.3771889 -22.291487 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O2 + 4 4 2.0 0.0 + 1000.0000 -5219.3324 -12.179856 -26.924057 -.84893408E-02 + 0.11276942E-05 -114664.63 + 1 -316.64663 0.50 + 4000.0000 -389938.78 638.67678 -89.681327 0.72372244E-03 + 0.00000000 9341343.0 + 2 -16506.149 0.50 95803.960 99.00 + 6000.0000 -8951197.1 2742.7612 -249.17312 0.00000000 + 0.00000000 0.59248921E+09 + 2 -139742.68 0.50 1674792.2 99.00 + 6001.0000 -42014.302 116.92408 -44.371534 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O3 + 4 3 3.0 0.0 + 1900.0000 200310.28 315.13014 -76.555764 0.46115697E-02 + -.32267167E-06 -821844.45 + 1 -15871.007 99.00 + 6000.0000 -95706.532 344.94952 -73.713624 0.00000000 + 0.00000000 9320171.5 + 2 47079.583 99.00 -6138.3410 0.50 + 6001.0000 107048.81 191.83924 -61.231023 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + OH + 4 4 1.0 1.0 + 1300.0000 15124.539 -53.228376 -20.563267 -.36262413E-02 + 0.34198989E-07 189112.08 + 1 3436.3138 99.00 + 4000.0000 349207.50 -117.24675 -20.415378 -.46215318E-03 + 0.00000000 -9626333.3 + 2 -69526.518 99.00 7577.0060 0.50 + 6000.0000 -1183915.3 523.77324 -73.005362 0.00000000 + 0.00000000 79896619. + 2 230246.83 99.00 -20920.359 0.50 + 6001.0000 6770.0965 99.135663 -39.420964 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H2O + 4 4 1.0 2.0 + 1100.0000 -255475.81 -15.282587 -25.781640 -.74748581E-02 + 0.92059316E-07 13999.660 + 1 1107.2718 99.00 + 4000.0000 152152.28 164.70757 -53.145789 -.80540038E-04 + 0.00000000 -12075583. + 2 -83128.276 99.00 5947.3700 0.50 + 6000.0000 -4469439.5 1472.4424 -155.19083 0.00000000 + 0.00000000 0.29826420E+09 + 2 778290.99 99.00 -64372.340 0.50 + 6001.0000 -302989.76 260.62247 -60.574924 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + HOO + 4 3 2.0 1.0 + 2100.0000 15697.283 255.13384 -62.913975 -.11689159E-02 + 0.00000000 -405639.23 + 2 -2663.7114 99.00 -1996.0491 0.50 + 6000.0000 1105560.9 -244.54895 -24.892588 0.00000000 + 0.00000000 -42897102. + 2 -231446.38 99.00 22310.750 0.50 + 6001.0000 -41569.824 209.48530 -60.708998 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + HOOH + 4 2 2.0 2.0 + 1500.0000 -85550.955 331.73213 -78.314851 0.26315727E-02 + -.53029881E-06 -685226.23 + 1 -14710.134 99.00 + 1501.0000 -166774.40 243.96699 -68.381500 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H2 # + 4 1 0.0 2.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O2 # + 4 1 2.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/Kang-CuFeC.dat b/data/Kang-CuFeC.dat new file mode 100644 index 00000000..f82a9791 --- /dev/null +++ b/data/Kang-CuFeC.dat @@ -0,0 +1,491 @@ + System Cu-Fe-C + 3 7 0 6 6 4 4 4 4 4 + Cu Fe C + 63.54600000 55.84500000 12.01070000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + Liquid + SUBG + 2.40000 + 3 4 + C + 4 1 0.0 0.0 1.0 + 6000.0000 100000.56 146.10000 -24.300000 -.47230000E-03 + 0.00000000 2562600.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + Fe + 4 2 0.0 1.0 0.0 + 1811.0000 13265.870 117.57557 -23.514300 -.43975200E-02 + -.58927000E-07 77359.000 + 1 -.36751551E-20 7.00 + 6000.0000 -10838.837 291.30200 -46.000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + Cu + 4 2 1.0 0.0 0.0 + 1358.0200 5194.3820 120.97516 -24.112392 -.26568400E-02 + 0.12922300E-06 52478.000 + 1 -.58393200E-20 7.00 + 3200.0000 -46.930439 173.88373 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + 3 1 + C Fe Cu + Va + 1.00000 1.00000 1.00000 + 1 2 2 + 1.00000 + 1 + 1 2 3 + 1 1 1 + 1 1 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 2 2 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 3 3 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 1 2 4 4 6.0000000 3.0000000 4.0000000 4.0000000 + 3 + G 1 2 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 -30459.520 3.1380000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 2 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 -1129.6800 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 32635.200 -4.6024000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 2 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 12552.000 -1.2552000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 1 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 2719.6000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 3556.4000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 2 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 3 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 1 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 2 0 -16317.600 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + Liquid + SUBG + 2.40000 + 3 4 + C + 4 1 0.0 0.0 1.0 + 6000.0000 100000.56 146.10000 -24.300000 -.47230000E-03 + 0.00000000 2562600.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + Fe + 4 2 0.0 1.0 0.0 + 1811.0000 13265.870 117.57557 -23.514300 -.43975200E-02 + -.58927000E-07 77359.000 + 1 -.36751551E-20 7.00 + 6000.0000 -10838.837 291.30200 -46.000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + Cu + 4 2 1.0 0.0 0.0 + 1358.0200 5194.3820 120.97516 -24.112392 -.26568400E-02 + 0.12922300E-06 52478.000 + 1 -.58393200E-20 7.00 + 3200.0000 -46.930439 173.88373 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + 3 1 + C Fe Cu + Va + 1.00000 1.00000 1.00000 + 1 2 2 + 1.00000 + 1 + 1 2 3 + 1 1 1 + 1 1 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 2 2 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 3 3 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 1 2 4 4 6.0000000 3.0000000 4.0000000 4.0000000 + 3 + G 1 2 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 -30459.520 3.1380000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 2 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 -1129.6800 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 32635.200 -4.6024000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 2 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 12552.000 -1.2552000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 1 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 2719.6000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 3556.4000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 2 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 3 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 1 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 2 0 -16317.600 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + FCC_A1 + SUBLM + 0.333333 0.280000 + Fe + 16 2 0.0 1.0 0.0 + 1811.0000 -236.70000 132.41600 -24.664300 -.37575200E-02 + -.58927000E-07 77359.001 + 1 0.00000000 0.00 + 6000.0000 -27098.266 300.25256 -46.000001 0.00000000 + 0.00000000 0.00000000 + 1 0.27885400E+32 -9.00 + -201.000 -2.10000 + Cu + 16 2 1.0 0.0 0.0 + 1358.0200 -7770.4580 130.48540 -24.112392 -.26568400E-02 + 0.12922300E-06 52478.000 + 1 0.00000000 0.00 + 6000.0000 -13542.330 183.80420 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.36464300E+30 -9.00 + 0.000000 0.000000 + FeC + 16 2 0.0 1.0 1.0 + 1811.0000 59601.944 287.26898 -48.964300 -.42298200E-02 + -.58927000E-07 2639959.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 6000.0000 32740.378 455.10554 -70.300001 -.47230000E-03 + 0.00000000 2562600.0 + 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.27885400E+32 -9.00 + 0.000000 0.000000 + CuC + 16 2 1.0 0.0 1.0 + 1358.0200 101861.24 301.21540 -48.412392 -.31291400E-02 + 0.12922300E-06 2615078.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 6000.0000 96089.369 354.53420 -55.680000 -.47230000E-03 + 0.00000000 2562600.0 + 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.36464300E+30 -9.00 + 0.000000 0.000000 + 2 + 1.00000 1.00000 + 2 2 + Fe Cu + Va C + 1 2 1 2 + 1 1 2 2 + 0 + 3 + 1 2 3 3 + 35564.000 -2.6359200 0.00000000 0.00000000 0.00000000 + 0.00000000 + -1882.8000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 251.04000 6.0668000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 3 + 1 3 4 1 + -34671.000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + FCC_A1 + SUBLM + 0.333333 0.280000 + Fe + 16 2 0.0 1.0 0.0 + 1811.0000 -236.70000 132.41600 -24.664300 -.37575200E-02 + -.58927000E-07 77359.001 + 1 0.00000000 0.00 + 6000.0000 -27098.266 300.25256 -46.000001 0.00000000 + 0.00000000 0.00000000 + 1 0.27885400E+32 -9.00 + -201.000 -2.10000 + Cu + 16 2 1.0 0.0 0.0 + 1358.0200 -7770.4580 130.48540 -24.112392 -.26568400E-02 + 0.12922300E-06 52478.000 + 1 0.00000000 0.00 + 6000.0000 -13542.330 183.80420 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.36464300E+30 -9.00 + 0.000000 0.000000 + FeC + 16 2 0.0 1.0 1.0 + 1811.0000 59601.944 287.26898 -48.964300 -.42298200E-02 + -.58927000E-07 2639959.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 6000.0000 32740.378 455.10554 -70.300001 -.47230000E-03 + 0.00000000 2562600.0 + 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.27885400E+32 -9.00 + 0.000000 0.000000 + CuC + 16 2 1.0 0.0 1.0 + 1358.0200 101861.24 301.21540 -48.412392 -.31291400E-02 + 0.12922300E-06 2615078.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 6000.0000 96089.369 354.53420 -55.680000 -.47230000E-03 + 0.00000000 2562600.0 + 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.36464300E+30 -9.00 + 0.000000 0.000000 + 2 + 1.00000 1.00000 + 2 2 + Fe Cu + Va C + 1 2 1 2 + 1 1 2 2 + 0 + 3 + 1 2 3 3 + 35564.000 -2.6359200 0.00000000 0.00000000 0.00000000 + 0.00000000 + -1882.8000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 251.04000 6.0668000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 3 + 1 3 4 1 + -34671.000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + BCC_A2 + SUBLM + 1.00000 0.400000 + Fe + 16 2 0.0 1.0 0.0 + 1811.0000 1225.7000 124.13400 -23.514300 -.43975200E-02 + -.58927000E-07 77359.001 + 1 0.00000000 0.00 + 6000.0000 -25383.581 299.31254 -46.000001 0.00000000 + 0.00000000 0.00000000 + 1 0.22960300E+32 -9.00 + 1043.00 2.22000 + FeC3 + 16 2 0.0 1.0 3.0 + 1811.0000 271170.73 711.99107 -96.414300 -.58144200E-02 + -.58927000E-07 7765159.0 + 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 + 6000.0000 244561.45 887.16962 -118.90000 -.14169000E-02 + 0.00000000 7687800.0 + 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.22960300E+32 -9.00 + 0.000000 0.000000 + Cu + 16 2 1.0 0.0 0.0 + 1357.7700 -3753.4580 129.23023 -24.112392 -.26568400E-02 + 0.12923300E-06 52478.000 + 1 0.00000000 0.00 + 6000.0000 -9525.0769 182.54888 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.36416700E+30 -9.00 + 0.000000 0.000000 + CuC3 + 16 2 1.0 0.0 3.0 + 1358.0200 67124.360 642.67540 -97.012392 -.40737400E-02 + 0.12922300E-06 7740278.0 + 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 + 6000.0000 61352.487 695.99419 -104.28000 -.14169000E-02 + 0.00000000 7687800.0 + 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.36464300E+30 -9.00 + 0.000000 0.000000 + 2 + 1.00000 3.00000 + 2 2 + Fe Cu + Va C + 1 1 2 2 + 1 2 1 2 + 3 + 1 2 3 1 + -41.400000 0.00000000 + 0 + 3 + 1 2 3 3 + 36149.760 -2.7196000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -1673.6000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 292.88000 4.6024000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 3 + 1 3 4 1 + 0.00000000 -190.00000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + BCC_A2 + SUBLM + 1.00000 0.400000 + Fe + 16 2 0.0 1.0 0.0 + 1811.0000 1225.7000 124.13400 -23.514300 -.43975200E-02 + -.58927000E-07 77359.001 + 1 0.00000000 0.00 + 6000.0000 -25383.581 299.31254 -46.000001 0.00000000 + 0.00000000 0.00000000 + 1 0.22960300E+32 -9.00 + 1043.00 2.22000 + FeC3 + 16 2 0.0 1.0 3.0 + 1811.0000 271170.73 711.99107 -96.414300 -.58144200E-02 + -.58927000E-07 7765159.0 + 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 + 6000.0000 244561.45 887.16962 -118.90000 -.14169000E-02 + 0.00000000 7687800.0 + 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.22960300E+32 -9.00 + 0.000000 0.000000 + Cu + 16 2 1.0 0.0 0.0 + 1357.7700 -3753.4580 129.23023 -24.112392 -.26568400E-02 + 0.12923300E-06 52478.000 + 1 0.00000000 0.00 + 6000.0000 -9525.0769 182.54888 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.36416700E+30 -9.00 + 0.000000 0.000000 + CuC3 + 16 2 1.0 0.0 3.0 + 1358.0200 67124.360 642.67540 -97.012392 -.40737400E-02 + 0.12922300E-06 7740278.0 + 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 + 6000.0000 61352.487 695.99419 -104.28000 -.14169000E-02 + 0.00000000 7687800.0 + 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.36464300E+30 -9.00 + 0.000000 0.000000 + 2 + 1.00000 3.00000 + 2 2 + Fe Cu + Va C + 1 1 2 2 + 1 2 1 2 + 3 + 1 2 3 1 + -41.400000 0.00000000 + 0 + 3 + 1 2 3 3 + 36149.760 -2.7196000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -1673.6000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 292.88000 4.6024000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 3 + 1 3 4 1 + 0.00000000 -190.00000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + C_GRAPHITE(s) + 4 2 0.0 0.0 1.0 + 6000.0000 -17368.441 170.73000 -24.300000 -.47230000E-03 + 0.00000000 2562600.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 6001.0000 -32728.027 218.65585 -29.832464 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Fe # + 4 1 0.0 1.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cu # + 4 1 1.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + C # + 4 1 0.0 0.0 1.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/Kaye-MoPdRuRhTc.dat b/data/Kaye-MoPdRuRhTc.dat new file mode 100644 index 00000000..ee5e0961 --- /dev/null +++ b/data/Kaye-MoPdRuRhTc.dat @@ -0,0 +1,960 @@ + System Pd-Rh-Ru-Tc-Mo + 5 11 6 5 5 2 2 5 5 5 5 5 5 10 + Pd Rh Ru + Tc Mo + 106.42000000 102.90550000 101.07000000 + 98.00000000 95.96000000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 5000.0000 634494.70 821.27396 -110.88600 0.13199500E-01 + -.81038333E-06 1103110.5 + 2 41776.100 99.00 -15257.400 0.50 + 5001.0000 562720.66 258.87138 -54.772416 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo2 + 4 2 0.0 0.0 0.0 0.0 2.0 + 3000.0000 901451.91 6.9170723 -37.271072 -.18200400E-03 + 0.00000000 122172.80 + 1 0.00000000 0.00 + 3001.0000 899976.77 15.402120 -38.335946 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc + 4 1 0.0 0.0 0.0 1.0 0.0 + 3500.0000 644325.98 -49.891077 -21.070000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 5000.0000 876243.52 -826.07042 52.257000 -.45360000E-02 + -.19000000E-07 -2374579.5 + 2 -66009.400 99.00 16512.400 0.50 + 5001.0000 613148.60 121.40013 -41.321236 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 5000.0000 458735.61 912.46468 -121.36800 0.10779500E-01 + -.43931667E-06 700813.50 + 2 38248.400 99.00 -14274.400 0.50 + 5001.0000 506059.51 87.210489 -36.596490 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd + 4 3 1.0 0.0 0.0 0.0 0.0 + 600.00000 375373.62 -29.967147 -20.766000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2700.0000 3534124.4 -16654.356 1660.3600 -.18019600 + 0.71850333E-05 -39272362. + 2 -1058487.7 99.00 296522.96 0.50 + 2701.0000 333809.17 165.23210 -43.813628 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 -6666.5077 111.57525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -26596.921 261.13363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 110113.60 -65.004001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -199401.50 99.419999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 21247.000 -2.7400000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 2 2199.0000 0.55999999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 -9562.8002 16.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -53477.068 21.738000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -197300.00 100.00000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 -6666.5077 111.57525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -26596.921 261.13363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 110113.60 -65.004001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -199401.50 99.419999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 21247.000 -2.7400000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 2 2199.0000 0.55999999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 -9562.8002 16.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -53477.068 21.738000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -197300.00 100.00000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + sigma + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + sigma + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 237.49222 115.96525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -19692.921 265.52363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 22507.430 -5.4799999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -41776.920 -7.6700000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -19730.000 10.000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 4 5 1 1 1 -47999.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 237.49222 115.96525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -19692.921 265.52363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 22507.430 -5.4799999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -41776.920 -7.6700000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -19730.000 10.000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 4 5 1 1 1 -47999.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 -6008.5077 112.20525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -25938.921 261.76363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 -8453.1519 -5.4949999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -60006.501 25.872000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 -28250.000 21.280000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 2 1 -111959.00 28.940000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -26440.000 10.445000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -89730.001 10.000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -89999.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 -6008.5077 112.20525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -25938.921 261.76363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 -8453.1519 -5.4949999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -60006.501 25.872000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 -28250.000 21.280000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 2 1 -111959.00 28.940000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -26440.000 10.445000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -89730.001 10.000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -89999.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + LiqN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 19901.492 99.695248 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -28.920920 249.25363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 -60261.039 18.390000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -84654.629 44.139999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 3 -27.780000 0.22000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20027.000 -2.7400000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 2 -2260.0000 0.55999999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 293000.00 -113.54000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 2 1 -131000.00 43.750000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -35739.320 16.369000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 5 1 2 1 -8999.9999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -52499.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + LiqN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 19901.492 99.695248 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -28.920920 249.25363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 -60261.039 18.390000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -84654.629 44.139999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 3 -27.780000 0.22000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20027.000 -2.7400000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 2 -2260.0000 0.55999999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 293000.00 -113.54000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 2 1 -131000.00 43.750000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -35739.320 16.369000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 5 1 2 1 -8999.9999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -52499.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + Tc11Mo9_solid(s) + 4 2 0.0 0.0 0.0 11.0 9.0 + 1973.0000 -300893.63 3064.5099 -545.47800 0.31805000E-03 + -.77263333E-05 3103008.5 + 1 0.00000000 0.00 + 1974.0000 -530728.52 4499.9292 -723.08785 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru3Mo5_solid(s) + 4 2 0.0 0.0 3.0 0.0 5.0 + 2300.0000 -38204.412 1198.6730 -221.01310 0.12020000E-01 + -.50932167E-05 1274275.0 + 1 0.00000000 0.00 + 2301.0000 -220279.15 2098.3994 -326.89803 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + RhMo_morh(s) + 4 2 0.0 1.0 0.0 0.0 1.0 + 1280.0000 -43609.333 298.04552 -51.672000 -.30533000E-02 + -.48050000E-06 250064.00 + 1 0.00000000 0.00 + 1281.0000 -51861.135 387.48397 -63.906701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Rh3Mo_morh3(s) + 4 2 0.0 3.0 0.0 0.0 1.0 + 2300.0000 -110963.15 543.94448 -93.294000 -.16453300E-01 + 0.27546667E-06 216122.00 + 1 0.00000000 0.00 + 2301.0000 -184218.83 1056.9923 -160.15416 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd11Mo9_s1(s) + 4 1 11.0 0.0 0.0 0.0 9.0 + 1993.0000 -359421.15 2683.0723 -501.16100 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru # + 4 1 0.0 0.0 1.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Rh # + 4 1 0.0 1.0 0.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo # + 4 1 0.0 0.0 0.0 0.0 1.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd # + 4 1 1.0 0.0 0.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc # + 4 1 0.0 0.0 0.0 1.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/Kaye-NobleMetals.dat b/data/Kaye-NobleMetals.dat new file mode 100644 index 00000000..922a1667 --- /dev/null +++ b/data/Kaye-NobleMetals.dat @@ -0,0 +1,582 @@ + System Pd-Ru-Tc-Mo + 4 9 5 4 4 4 4 4 4 4 2 8 + Pd Ru Tc + Mo + 106.42000000 101.07000000 98.00000000 + 95.96000000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + Mo + 4 2 0.0 0.0 0.0 1.0 + 5000.0000 634494.70 821.27396 -110.88600 0.13199500E-01 + -.81038333E-06 1103110.5 + 2 41776.100 99.00 -15257.400 0.50 + 5001.0000 562720.66 258.87138 -54.772416 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo2 + 4 2 0.0 0.0 0.0 2.0 + 3000.0000 901451.91 6.9170723 -37.271072 -.18200400E-03 + 0.00000000 122172.80 + 1 0.00000000 0.00 + 3001.0000 899976.77 15.402120 -38.335946 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc + 4 1 0.0 0.0 1.0 0.0 + 3500.0000 644325.98 -49.891077 -21.070000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru + 4 2 0.0 1.0 0.0 0.0 + 5000.0000 876243.52 -826.07042 52.257000 -.45360000E-02 + -.19000000E-07 -2374579.5 + 2 -66009.400 99.00 16512.400 0.50 + 5001.0000 613148.60 121.40013 -41.321236 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd + 4 3 1.0 0.0 0.0 0.0 + 600.00000 375373.62 -29.967147 -20.766000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2700.0000 3534124.4 -16654.356 1660.3600 -.18019600 + 0.71850333E-05 -39272362. + 2 -1058487.7 99.00 296522.96 0.50 + 2701.0000 333809.17 165.23210 -43.813628 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + LiqN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + sigma + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + Tc11Mo9_solid(s) + 4 2 0.0 0.0 11.0 9.0 + 1973.0000 -300893.63 3064.5099 -545.47800 0.31805000E-03 + -.77263333E-05 3103008.5 + 1 0.00000000 0.00 + 1974.0000 -530728.52 4499.9292 -723.08785 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru3Mo5_solid(s) + 4 2 0.0 3.0 0.0 5.0 + 2300.0000 -38204.412 1198.6730 -221.01310 0.12020000E-01 + -.50932167E-05 1274275.0 + 1 0.00000000 0.00 + 2301.0000 -220279.15 2098.3994 -326.89803 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd11Mo9_s1(s) + 4 1 11.0 0.0 0.0 9.0 + 1993.0000 -359421.15 2683.0723 -501.16100 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo # + 4 1 0.0 0.0 0.0 1.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd # + 4 1 1.0 0.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru # + 4 1 0.0 1.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc # + 4 1 0.0 0.0 1.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd # + 4 1 1.0 0.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/Kaye-ternaryMiscibility.dat b/data/Kaye-ternaryMiscibility.dat new file mode 100644 index 00000000..f78da7d4 --- /dev/null +++ b/data/Kaye-ternaryMiscibility.dat @@ -0,0 +1,273 @@ + System Pd-Ru-Tc-Mo + 4 4 0 4 4 4 8 + Pd Ru Tc + Mo + 106.42000000 101.07000000 98.00000000 + 95.96000000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + BCCN + QKTO + Mo 0.000000 0.000000 + 4 2 0.00000 0.00000 0.00000 1.00000 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd 0.000000 0.000000 + 4 2 1.00000 0.00000 0.00000 0.00000 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc 0.000000 0.000000 + 4 2 0.00000 0.00000 1.00000 0.00000 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru 0.000000 0.000000 + 4 2 0.00000 1.00000 0.00000 0.00000 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo 0.000000 0.000000 + 4 2 0.00000 0.00000 0.00000 1.00000 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd 0.000000 0.000000 + 4 2 1.00000 0.00000 0.00000 0.00000 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc 0.000000 0.000000 + 4 2 0.00000 0.00000 1.00000 0.00000 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru 0.000000 0.000000 + 4 2 0.00000 1.00000 0.00000 0.00000 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo 0.000000 0.000000 + 4 2 0.00000 0.00000 0.00000 1.00000 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd 0.000000 0.000000 + 4 2 1.00000 0.00000 0.00000 0.00000 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc 0.000000 0.000000 + 4 2 0.00000 0.00000 1.00000 0.00000 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru 0.000000 0.000000 + 4 2 0.00000 1.00000 0.00000 0.00000 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + Mo_solid(s) # + 4 4 0.00000 0.00000 0.00000 1.00000 + 2000.0000 5109.6922 199.27485 -32.960411 0.30970809E-02 + -.73002732E-06 -107197.84 + 1 -2976.2322 99.00 + 2896.0000 0.15576128E+09 -195773.79 17529.768 -.46486387 + 0.00000000 -.44386744E+10 + 2 -37388859. 99.00 5756902.5 0.50 + 3300.0000 17383677. -1564.2452 60.460983 0.00000000 + 0.00000000 -.10814576E+10 + 2 -3127334.3 99.00 201770.07 0.50 + 3301.0000 -9454.4427 236.59736 -37.656000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc_solid(s) # + 4 2 0.00000 0.00000 1.00000 0.00000 + 2473.0000 -6858.7200 114.74119 -21.756800 -.41840000E-02 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2473.0000 -32446.930 276.42779 -42.450864 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru_solid(s) # + 4 3 0.00000 1.00000 0.00000 0.00000 + 1600.0000 -6623.8527 119.81896 -21.961816 -.24643760E-02 + -.18549067E-06 -22802.800 + 1 0.00000000 0.00 + 2523.0000 -2372.0461 74.124987 -15.560296 -.53869000E-02 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2523.0000 -36662.514 287.04947 -42.742593 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd_solid(s) # + 4 4 1.00000 0.00000 0.00000 0.00000 + 400.00000 -7417.9131 123.63416 -23.777672 -.36965640E-02 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1400.0000 -7570.8802 128.36701 -24.572632 -.26652080E-02 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1825.0000 22409.703 -35.027276 -3.5187440 -.75981440E-02 + 0.00000000 -7121586.4 + 1 0.00000000 0.00 + 1825.0000 -18505.822 211.75857 -35.528396 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd(s) # + 4 1 1.00000 0.00000 0.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru(s) # + 4 1 0.00000 1.00000 0.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc(s) # + 4 1 0.00000 0.00000 1.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo(s) # + 4 1 0.00000 0.00000 0.00000 1.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/Liang-AlMg.dat b/data/Liang-AlMg.dat new file mode 100644 index 00000000..e5566a26 --- /dev/null +++ b/data/Liang-AlMg.dat @@ -0,0 +1,314 @@ +# System Al-Mg + 2 7 4 2 4 2 16 2 2 7 + Al Mg + 26.982 24.305 +6 1 2 3 4 5 6 +6 1 2 3 4 5 6 +GAS +IDMX +AL + 1 2 1.0 0.0 + 4300.0 3.2394758E+05 -25.1480948 -20.859 4.5665E-05 -3.942E-09 -24275.5 + 6000.0 3.42017234E+05 -54.0526114 -17.7891 6.822E-05 -1.91111667E-08 -1.47822E+07 +AL2 + 1 2 2.0 0.0 + 900.0 4.96408232E+05 35.4797382 -41.6397 2.49636E-03 -4.90507333E-07 85390.3 + 6000.0 4.97613221E+05 17.3681302 -38.85476 -2.249805E-04 -9.49003167E-09 -5287.23 +MG + 1 3 0.0 1.0 + 2900.0 1.40825883E+05 -8.26178024 -20.96302 1.331861E-04 -1.51554617E-08 5221.91 + 5400.0 1.4195902E+05 20.1923537 -25.1271 2.179723E-03 -1.502275E-07 -3.744678E+06 + 6000.0 4.58455469E+05 -794.05688 70.54811 -0.010649025 1.716475E-07 -1.996814E+08 +MG2 + 1 1 0.0 2.0 + 6000.0 2.81408793E+05 -104.38489 -20.63169 -6.14869E-05 4.25457833E-09 -1.5673325E+05 +LIQUID +RKMP +AL+3 + 4 3 1.0 0.0 + 700.0 3029.403 125.230669 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +1 7.9401E-20 7.0 + 933.6 -270.687 211.186077 -38.5844296 0.018531982 -5.764227E-06 74092.0 +1 7.9401E-20 7.0 + 6000.0 -795.709 177.409973 -31.748192 0.0 0.0 0.0 +0 +MG+2 + 4 2 0.0 1.0 + 923.0 -165.097 134.840945 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +1 -8.0176E-20 7.0 + 6000.0 -5439.869 195.326385 -34.3088 0.0 0.0 0.0 +0 + 2 +1 2 3 + -12000.0 8.566 0.0 0.0 0.0 0.0 + 1894.0 -3.0 0.0 0.0 0.0 0.0 + 2000.0 0.0 0.0 0.0 0.0 0.0 +0 +A12_ALMG +SUBL +MG:AL:AL + 4 4 24.0 5.0 + 700.0 -1.353893E+05 3906.606383 -715.7376334 -0.042802888 -2.8032281E-05 2.172958E+06 +0 + 923.0 -2.1459146E+05 5969.536175 -1056.9512014 0.447196568 -1.45309793E-04 2.172958E+06 +0 + 933.6 -2.43405685E+05 6274.739515 -1097.5703104 0.444767568 -1.38341448E-04 1.778208E+06 +1 5.19096E+28 -9.0 + 6000.0 -2.43440317E+05 5449.980403 -933.500608 0.0 0.0 0.0 +1 -2.4431376E+29 -9.0 +MG:AL:MG + 4 4 12.0 17.0 + 700.0 46166.02 3949.313379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06 +0 + 923.0 6564.94 4980.778275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06 +0 + 933.6 -91403.425 6018.469631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05 +1 1.7649264E+29 -9.0 + 6000.0 -91420.741 5606.090075 -964.227904 0.0 0.0 0.0 +1 2.838096E+28 -9.0 +MG:MG:AL + 4 4 12.0 17.0 + 700.0 -2.9073858E+05 4036.632379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06 +0 + 923.0 -3.3033966E+05 5068.097275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06 +0 + 933.6 -4.28308025E+05 6105.788631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05 +1 1.7649264E+29 -9.0 + 6000.0 -4.28325341E+05 5693.409075 -964.227904 0.0 0.0 0.0 +1 2.838096E+28 -9.0 +MG:MG:MG + 4 2 0.0 29.0 + 923.0 -1.0918326E+05 4079.339375 -759.3643678 0.0140882 -4.0416401E-05 2.28955E+06 +0 + 6000.0 -2.76305765E+05 5849.518747 -994.9552 0.0 0.0 0.0 +1 3.0107568E+29 -9.0 +3 + 5.0000 12.0000 12.0000 +1 2 2 +MG +AL MG +AL MG +1 1 1 1 +1 1 2 2 +1 2 1 2 + 4 +1 2 4 5 1 + 1.131E+05 -14.5 0.0 0.0 0.0 0.0 + 4 +1 3 4 5 1 + 1.131E+05 -14.5 0.0 0.0 0.0 0.0 +0 +BCC_A2 +RKMPM +1.000000 0.400000 +AL + 16 3 1.0 0.0 + 700.0 2106.85 132.258542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -1193.24 218.21395 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 -1194.683 183.848987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 + 0.0 0.0 +MG + 16 2 0.0 1.0 + 923.0 -5267.34 141.577875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +0 + 3000.0 -11030.185 202.618543 -34.3088 0.0 0.0 0.0 +1 1.038192E+28 -9.0 + 0.0 0.0 +0 + 2 +1 2 3 + 4971.0 -3.5 0.0 0.0 0.0 0.0 + 900.0 0.423 0.0 0.0 0.0 0.0 + 950.0 0.0 0.0 0.0 0.0 0.0 +0 +FCC +SUBL +AL:AL:AL:AL + 1 1 1.0 0.0 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:AL:AL:MG + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:AL:MG:AL + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:AL:MG:MG + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:AL:AL + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:AL:MG + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:MG:AL + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:MG:MG + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:AL:AL + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:AL:MG + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:MG:AL + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:MG:MG + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:AL:AL + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:AL:MG + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:MG:AL + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:MG:MG + 1 1 0.0 1.0 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +4 + 0.2500 0.2500 0.2500 0.2500 +2 2 2 2 +AL MG +AL MG +AL MG +AL MG +1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 +1 1 1 1 2 2 2 2 1 1 1 1 2 2 2 2 +1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 +1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 +0 +FCC_A1 +RKMPM +0.333333 0.280000 +AL + 16 3 1.0 0.0 + 700.0 -7976.15 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -11276.24 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 -11277.683 188.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 + 0.0 0.0 +MG + 16 2 0.0 1.0 + 923.0 -5767.34 142.777875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +0 + 3000.0 -11530.185 203.818543 -34.3088 0.0 0.0 0.0 +1 1.038192E+28 -9.0 + 0.0 0.0 +0 + 2 +1 2 3 + 4971.0 -3.5 0.0 0.0 0.0 0.0 + 900.0 0.423 0.0 0.0 0.0 0.0 + 950.0 0.0 0.0 0.0 0.0 0.0 +0 +HCP_A3 +RKMPM +0.333333 0.280000 +AL + 16 3 1.0 0.0 + 700.0 -2495.15 135.272542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -5795.24 221.22795 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 2900.0 -5796.683 186.862987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 + 0.0 0.0 +MG + 16 2 0.0 1.0 + 923.0 -8367.34 143.677875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +0 + 6000.0 -14130.185 204.718543 -34.3088 0.0 0.0 0.0 +1 1.038192E+28 -9.0 + 0.0 0.0 +0 + 2 +1 2 3 + 1950.0 -2.0 0.0 0.0 0.0 0.0 + 1480.0 -2.08 0.0 0.0 0.0 0.0 + 3500.0 0.0 0.0 0.0 0.0 0.0 +0 +AL8FE5 + 4 3 13.0 0.0 + 700.0 27389.05 1719.361046 -316.7735688 -0.024500606 -1.1409632E-05 9.63196E+05 +0 + 933.6 -15512.12 2836.78135 -501.5975848 0.240915766 -7.4934951E-05 9.63196E+05 +0 + 6000.0 -15530.879 2390.036831 -412.726496 0.0 0.0 0.0 +1 -1.6045432E+29 -9.0 +ALMG_BETA + 4 4 140.0 89.0 + 700.0 -2.10752926E+06 31301.796755 -5741.8707238 -0.22061648 -2.46909501E-04 1.739943E+07 +0 + 923.0 -2.56954186E+06 43335.553875 -7732.2832038 2.63771368 -9.31028321E-04 1.739943E+07 +0 + 933.6 -3.082435065E+06 48768.173327 -8455.303344 2.59447748 -8.0699178E-04 1.037288E+07 +1 9.2399088E+29 -9.0 + 6000.0 -3.082637085E+06 43957.078507 -7498.23008 0.0 0.0 0.0 +1 -8.0397872E+29 -9.0 +ALMG_EPS + 4 4 30.0 23.0 + 700.0 -4.8429872E+05 7243.559885 -1333.2704266 -0.04536646 -5.8384307E-05 4.03861E+06 +0 + 923.0 -5.8330142E+05 9822.222125 -1759.7873866 0.56713286 -2.04981197E-04 4.03861E+06 +0 + 933.6 -7.15846855E+05 11226.157489 -1946.635288 0.55595946 -1.7292681E-04 2.22276E+06 +1 2.3878416E+29 -9.0 + 6000.0 -7.15890145E+05 10195.208599 -1741.54816 0.0 0.0 0.0 +1 -1.3149504E+29 -9.0 +ALMG_ZETA + 4 4 0.525 0.475 + 700.0 -8687.96525 136.115550175 -25.230643385 -7.5869255E-04 -1.122766375E-06 76399.55 +0 + 923.0 -10420.5125 181.242139375 -32.694690185 9.96004555E-03 -3.68821195E-06 76399.55 +0 + 933.6 -13157.863875 210.236456675 -36.55350554 9.72929055E-03 -3.026219175E-06 38898.3 +1 4.931412E+27 -9.0 + 6000.0 -13158.62145 192.1948511 -32.9644808 0.0 0.0 0.0 +1 -1.548474E+27 -9.0 +DIAMOND_A4 + 4 3 1.0 0.0 + 700.0 -7976.15 167.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -11276.24 253.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 -11277.683 218.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 +ORTHORHOMBIC_A20 + 4 3 1.0 0.0 + 700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 +TETRAGONAL_U + 4 3 1.0 0.0 + 700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 +################################################### + : Phase FCC Component AL:AL:AL:MG has zero datablock. + : Phase FCC Component AL:AL:MG:AL has zero datablock. + : Phase FCC Component AL:AL:MG:MG has zero datablock. + : Phase FCC Component AL:MG:AL:AL has zero datablock. + : Phase FCC Component AL:MG:AL:MG has zero datablock. + : Phase FCC Component AL:MG:MG:AL has zero datablock. + : Phase FCC Component AL:MG:MG:MG has zero datablock. + : Phase FCC Component MG:AL:AL:MG has zero datablock. + : Phase FCC Component MG:AL:MG:AL has zero datablock. + : Phase FCC Component MG:AL:MG:MG has zero datablock. + : Phase FCC Component MG:MG:AL:MG has zero datablock. diff --git a/data/PdRuTcMo.dat b/data/PdRuTcMo.dat new file mode 100644 index 00000000..57488905 --- /dev/null +++ b/data/PdRuTcMo.dat @@ -0,0 +1,2597 @@ + System Pd-Ru-Tc-Mo + 4 42 5 4 4 4 4 4 4 4 2 4 4 4 4 + 4 4 4 2 4 4 4 4 4 4 4 2 4 4 4 + 4 4 4 4 2 4 4 4 4 4 4 4 2 4 8 + Pd Ru Tc + Mo + 106.42000000 101.07000000 98.00000000 + 95.96000000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + Mo + 4 2 0.0 0.0 0.0 1.0 + 5000.0000 634494.70 821.27396 -110.88600 0.13199500E-01 + -.81038333E-06 1103110.5 + 2 41776.100 99.00 -15257.400 0.50 + 5001.0000 562720.66 258.87138 -54.772416 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo2 + 4 2 0.0 0.0 0.0 2.0 + 3000.0000 901451.91 6.9170723 -37.271072 -.18200400E-03 + 0.00000000 122172.80 + 1 0.00000000 0.00 + 3001.0000 899976.77 15.402120 -38.335946 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc + 4 1 0.0 0.0 1.0 0.0 + 3500.0000 644325.98 -49.891077 -21.070000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru + 4 2 0.0 1.0 0.0 0.0 + 5000.0000 876243.52 -826.07042 52.257000 -.45360000E-02 + -.19000000E-07 -2374579.5 + 2 -66009.400 99.00 16512.400 0.50 + 5001.0000 613148.60 121.40013 -41.321236 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd + 4 3 1.0 0.0 0.0 0.0 + 600.00000 375373.62 -29.967147 -20.766000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2700.0000 3534124.4 -16654.356 1660.3600 -.18019600 + 0.71850333E-05 -39272362. + 2 -1058487.7 99.00 296522.96 0.50 + 2701.0000 333809.17 165.23210 -43.813628 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + LiqN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + sigma + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + LiqN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + sigma + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + LiqN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + sigma + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + LiqN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + sigma + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + LiqN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + sigma + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 +LiqN +QKTO +Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 +-.85848330E-06 267034.99 +1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 +0.00000000 0.00000000 +1 0.00000000 0.00 + 1.00000 1 +Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 +0.00000000 33773.999 +1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 +0.00000000 0.00000000 +1 0.00000000 0.00 + 1.00000 1 +Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 +0.00000000 63608.501 +1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 +0.00000000 0.00000000 +1 0.00000000 0.00 + 1.00000 1 +Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 +-.26691667E-06 -20303.500 +1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 +0.00000000 0.00000000 +1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 +0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 +0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 +0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 +0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 +0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 +0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 +0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 +0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 +0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 +0.00000000 0.00000000 + 0 + Tc11Mo9_solid(s) + 4 2 0.0 0.0 11.0 9.0 + 1973.0000 -300893.63 3064.5099 -545.47800 0.31805000E-03 + -.77263333E-05 3103008.5 + 1 0.00000000 0.00 + 1974.0000 -530728.52 4499.9292 -723.08785 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru3Mo5_solid(s) + 4 2 0.0 3.0 0.0 5.0 + 2300.0000 -38204.412 1198.6730 -221.01310 0.12020000E-01 + -.50932167E-05 1274275.0 + 1 0.00000000 0.00 + 2301.0000 -220279.15 2098.3994 -326.89803 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd11Mo9_s1(s) + 4 1 11.0 0.0 0.0 9.0 + 1993.0000 -359421.15 2683.0723 -501.16100 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo # + 4 1 0.0 0.0 0.0 1.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd # + 4 1 1.0 0.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru # + 4 1 0.0 1.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc # + 4 1 0.0 0.0 1.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd # + 4 1 1.0 0.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/Pham-CsI.dat b/data/Pham-CsI.dat new file mode 100644 index 00000000..9e5ee920 --- /dev/null +++ b/data/Pham-CsI.dat @@ -0,0 +1,211 @@ + System Cs-I + 2 2 6 3 7 + Cs I + 132.90545190 126.90447000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + I + 4 4 0.0 1.0 + 900.00000 100565.72 -41.566018 -20.786110 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2400.0000 100490.77 -40.089122 -21.022930 0.28892195E-03 + -.59225700E-07 4271.7805 + 1 0.00000000 0.00 + 6000.0000 96391.689 -37.680537 -21.000830 -.43309630E-03 + 0.15565595E-07 2477618.5 + 1 0.00000000 0.00 + 6001.0000 95900.641 -24.802041 -22.698172 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + I2 + 4 4 0.0 2.0 + 2000.0000 50783.802 -4.9855286 -38.145940 0.58930500E-03 + -.19614317E-06 45464.010 + 1 0.00000000 0.00 + 4000.0000 31804.691 32.349577 -41.673390 -.16815440E-02 + 0.15357532E-06 8481775.0 + 1 0.00000000 0.00 + 6000.0000 -34016.105 280.93855 -72.420070 0.45741580E-02 + -.81041917E-07 34270380. + 1 0.00000000 0.00 + 6001.0000 83480.287 -54.957870 -33.131318 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs + 4 5 1.0 0.0 + 1600.0000 70221.186 -34.943261 -21.012250 0.23869595E-03 + -.41704567E-07 4922.4480 + 1 0.00000000 0.00 + 3400.0000 65030.962 16.037320 -28.236640 0.41988735E-02 + -.42277100E-06 522968.50 + 1 0.00000000 0.00 + 5300.0000 366608.61 -1031.6439 100.10230 -.20285495E-01 + 0.46132900E-06 -.13338130E+09 + 1 0.00000000 0.00 + 6000.0000 21277.425 -330.32731 20.431070 -.12545005E-01 + 0.33277983E-06 0.13752290E+09 + 1 0.00000000 0.00 + 6001.0000 -51139.046 240.10702 -50.588385 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs2 + 4 6 2.0 0.0 + 700.00000 100114.05 -81.875233 -29.192100 -.15842410E-01 + 0.44110350E-05 -87527.950 + 1 0.00000000 0.00 + 1700.0000 76365.616 232.86867 -76.742260 0.26454175E-01 + -.26421833E-05 2135020.0 + 1 0.00000000 0.00 + 3000.0000 250375.53 -857.02087 68.806630 -.28077265E-01 + 0.12232853E-05 -37126965. + 1 0.00000000 0.00 + 4900.0000 -161131.90 641.49282 -115.76580 0.84194450E-02 + -.11690215E-06 0.13370865E+09 + 1 0.00000000 0.00 + 6000.0000 -155428.03 692.77374 -122.88900 0.10697520E-01 + -.21101800E-06 0.11397085E+09 + 1 0.00000000 0.00 + 6001.0000 123343.71 -69.252609 -33.766934 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI + 4 3 1.0 1.0 + 3000.0000 -163820.67 -20.551265 -37.991460 0.59672250E-04 + -.89742100E-07 25948.660 + 1 0.00000000 0.00 + 6000.0000 -4035.6905 -602.01486 33.608600 -.14046280E-01 + 0.42432033E-06 -66242550. + 1 0.00000000 0.00 + 6001.0000 -187250.70 58.705746 -46.973710 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs2I2 + 4 2 2.0 2.0 + 6000.0000 -478961.30 125.91263 -83.143280 -.31923535E-06 + 0.13437272E-10 20737.120 + 1 0.00000000 0.00 + 6001.0000 -478947.36 125.90750 -83.143056 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + LIQUID + RKMP + CS + 4 3 1.0 0.0 + 301.59000 -15282.820 429.96979 -90.521258 0.20294220 + -.12790767E-03 245245.00 + 1 0.00000000 0.00 + 6000.0000 -11462.820 211.75996 -46.727330 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 9000.0000 -2796432.8 6175.7115 -681.69185 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CSI + 4 4 1.0 1.0 + 301.59000 -333009.48 230.67513 -65.198018 0.14121565 + -.12790767E-03 -454110.50 + 1 0.00000000 0.00 + 386.70000 -329189.48 12.465302 -21.404090 -.41293860E-01 + -.40748460E-05 -517827.50 + 1 0.78016000E+22 -9.00 + 6000.0000 -348966.50 426.23571 -87.063180 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 9000.0000 -3133937.5 6390.1889 -722.02787 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + I2 + 4 2 0.0 2.0 + 386.70000 29025.879 -437.59554 50.646480 -.12345310 + 0.00000000 -1398711.0 + 1 0.00000000 0.00 + 1600.0000 -10528.157 389.94528 -80.671700 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2 + 1 2 2 + 23480.000 -11.000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -4930.0000 6.6600000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 2 + 2 3 2 + -47000.000 36.570000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -4250.0000 13.540000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + I2_s(s) + 4 2 0.0 2.0 + 386.70000 13508.679 -397.46831 50.646480 -.12345310 + 0.00000000 -1398711.0 + 1 0.00000000 0.00 + 6000.0000 -26045.357 430.07251 -80.671700 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs_bcc_a2(s) + 4 3 1.0 0.0 + 301.59000 -17373.819 436.89978 -90.521258 0.20294220 + -.12790767E-03 245245.00 + 1 0.00000000 0.00 + 6000.0000 -13553.818 218.68995 -46.727330 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -2798522.9 6182.6401 -681.69170 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI_csi_b2(s) + 4 4 1.0 1.0 + 301.59000 -358719.48 259.26513 -65.198018 0.14121565 + -.12790767E-03 -454110.50 + 1 0.00000000 0.00 + 386.70000 -354899.48 41.055299 -21.404090 -.41293860E-01 + -.40748460E-05 -517827.50 + 1 0.78016000E+22 -9.00 + 6000.0000 -374676.50 454.82571 -87.063180 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -3159645.6 6418.7759 -722.02755 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI3_csi3(s) + 4 4 1.0 3.0 + 301.59000 -359009.80 -134.92318 -14.551538 0.17762550E-01 + -.12790767E-03 -1852821.5 + 1 0.00000000 0.00 + 386.70000 -355189.80 -353.13301 29.242390 -.16474696 + -.40748460E-05 -1916538.5 + 1 0.78016000E+22 -9.00 + 6000.0000 -414520.85 888.17822 -167.73488 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -3199489.9 6852.1284 -802.69925 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI4_csi4(s) + 4 4 1.0 4.0 + 301.59000 -356054.46 -331.32984 10.771702 -.43964000E-01 + -.12790767E-03 -2552177.0 + 1 0.00000000 0.00 + 386.70000 -352234.46 -549.53967 54.565630 -.22647351 + -.40748460E-05 -2615894.0 + 1 0.78016000E+22 -9.00 + 6000.0000 -431342.53 1105.5420 -208.07073 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -3216311.6 7069.4921 -843.03510 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs # + 4 1 1.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + I # + 4 1 0.0 1.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/WAuArNeO-1.dat b/data/WAuArNeO-1.dat new file mode 100644 index 00000000..bf79996c --- /dev/null +++ b/data/WAuArNeO-1.dat @@ -0,0 +1,141 @@ + System W-Au-Ar-Ne-O + 5 2 0 5 5 + W Au Ar + Ne O + 244.00000000 238.02891000 131.29300000 + 83.79800000 15.99940000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + Quaternary + RKMP + Au + 4 5 0.0 1.0 0.0 0.0 0.0 + 900.00000 523164.92 13.712732 -32.513000 0.11265650E-01 + -.24332800E-05 151130.00 + 1 0.00000000 0.00 + 2100.0000 541065.13 -173.58373 -5.3360000 -.72361500E-02 + -.43060000E-07 -2072960.0 + 1 0.00000000 0.00 + 4500.0000 605452.66 -512.43290 38.748000 -.20807900E-01 + 0.75045000E-06 -19886375. + 1 0.00000000 0.00 + 6000.0000 -41328.166 1300.4003 -176.85600 0.11366400E-01 + -.15617833E-06 0.34654725E+09 + 1 0.00000000 0.00 + 9000.0000 463955.48 227.78843 -54.941125 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + W + 4 7 1.0 0.0 0.0 0.0 0.0 + 500.00000 342384.47 -43.007849 -20.303690 0.43619440E-02 + -.41966650E-05 -40656.380 + 1 0.00000000 0.00 + 1000.0000 348176.95 -149.56857 -3.2165710 -.17818755E-01 + 0.11442472E-05 -405372.75 + 1 0.00000000 0.00 + 2000.0000 358979.67 -233.09323 8.2162510 -.22555500E-01 + 0.14126845E-05 -2190253.5 + 1 0.00000000 0.00 + 3200.0000 251181.98 397.15274 -75.008430 0.59516800E-02 + -.41519833E-06 23940665. + 1 0.00000000 0.00 + 4700.0000 538268.52 -759.68736 69.567180 -.26257465E-01 + 0.92477950E-06 -82378450. + 1 0.00000000 0.00 + 6000.0000 -455390.69 1948.1299 -251.16400 0.19878520E-01 + -.32279683E-06 0.49645555E+09 + 1 0.00000000 0.00 + 9000.0000 312306.70 233.05002 -54.765550 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O + 4 3 0.0 0.0 0.0 0.0 1.0 + 2950.0000 243206.49 -20.751814 -21.015550 0.12687055E-03 + -.12313128E-07 -42897.090 + 1 0.00000000 0.00 + 6000.0000 252301.42 -51.975284 -17.211880 -.54135650E-03 + 0.76452067E-08 -3973170.5 + 1 0.00000000 0.00 + 9000.0000 236768.78 -8.4004223 -22.277607 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ar + 4 1 0.0 0.0 1.0 0.0 0.0 + 6000.0000 -6197.3459 -30.358311 -20.786000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ne + 4 1 0.0 0.0 0.0 1.0 0.0 + 6000.0000 -6197.3459 -24.758311 -20.786000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 4 + 1 2 3 4 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 3 4 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 3 4 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 3 4 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 3 4 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 3 4 1 + 0.12345679E+09 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 4 5 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 4 5 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 4 5 1 + 0.10000000E+11 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 2 3 4 5 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 2 3 4 5 1 + 700.00000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + Au # + 4 1 0.0 1.0 0.0 0.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + W # + 4 1 1.0 0.0 0.0 0.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O # + 4 1 0.0 0.0 0.0 0.0 1.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ar # + 4 1 0.0 0.0 1.0 0.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ne # + 4 1 0.0 0.0 0.0 1.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/WAuArNeO-2.dat b/data/WAuArNeO-2.dat new file mode 100644 index 00000000..3b51a447 --- /dev/null +++ b/data/WAuArNeO-2.dat @@ -0,0 +1,226 @@ + System W-Au-Ar-Ne-O + 5 3 0 4 5 5 + W Au Ar + Ne O + 244.00000000 238.02891000 131.29300000 + 83.79800000 15.99940000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + Delete + RKMP + Au + 4 5 0.0 1.0 0.0 0.0 0.0 + 900.00000 523164.92 13.712732 -32.513000 0.11265650E-01 + -.24332800E-05 151130.00 + 1 0.00000000 0.00 + 2100.0000 541065.13 -173.58373 -5.3360000 -.72361500E-02 + -.43060000E-07 -2072960.0 + 1 0.00000000 0.00 + 4500.0000 605452.66 -512.43290 38.748000 -.20807900E-01 + 0.75045000E-06 -19886375. + 1 0.00000000 0.00 + 6000.0000 -41328.166 1300.4003 -176.85600 0.11366400E-01 + -.15617833E-06 0.34654725E+09 + 1 0.00000000 0.00 + 9000.0000 463955.48 227.78843 -54.941125 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + W + 4 7 1.0 0.0 0.0 0.0 0.0 + 500.00000 342384.47 -43.007849 -20.303690 0.43619440E-02 + -.41966650E-05 -40656.380 + 1 0.00000000 0.00 + 1000.0000 348176.95 -149.56857 -3.2165710 -.17818755E-01 + 0.11442472E-05 -405372.75 + 1 0.00000000 0.00 + 2000.0000 358979.67 -233.09323 8.2162510 -.22555500E-01 + 0.14126845E-05 -2190253.5 + 1 0.00000000 0.00 + 3200.0000 251181.98 397.15274 -75.008430 0.59516800E-02 + -.41519833E-06 23940665. + 1 0.00000000 0.00 + 4700.0000 538268.52 -759.68736 69.567180 -.26257465E-01 + 0.92477950E-06 -82378450. + 1 0.00000000 0.00 + 6000.0000 -455390.69 1948.1299 -251.16400 0.19878520E-01 + -.32279683E-06 0.49645555E+09 + 1 0.00000000 0.00 + 9000.0000 312306.70 233.05002 -54.765550 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O + 4 3 0.0 0.0 0.0 0.0 1.0 + 2950.0000 243206.49 -20.751814 -21.015550 0.12687055E-03 + -.12313128E-07 -42897.090 + 1 0.00000000 0.00 + 6000.0000 252301.42 -51.975284 -17.211880 -.54135650E-03 + 0.76452067E-08 -3973170.5 + 1 0.00000000 0.00 + 9000.0000 236768.78 -8.4004223 -22.277607 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ar + 4 1 0.0 0.0 1.0 0.0 0.0 + 6000.0000 -6197.3459 -30.358311 -20.786000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2 + 1 2 1 + 123456.00 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 3 + 1 2 4 3 + 10000000. 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 2 + 1 3 2 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -654321.00 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 2 + 3 4 3 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 99755.000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + Quaternary + RKMP + Au + 4 5 0.0 1.0 0.0 0.0 0.0 + 900.00000 523164.92 13.712732 -32.513000 0.11265650E-01 + -.24332800E-05 151130.00 + 1 0.00000000 0.00 + 2100.0000 541065.13 -173.58373 -5.3360000 -.72361500E-02 + -.43060000E-07 -2072960.0 + 1 0.00000000 0.00 + 4500.0000 605452.66 -512.43290 38.748000 -.20807900E-01 + 0.75045000E-06 -19886375. + 1 0.00000000 0.00 + 6000.0000 -41328.166 1300.4003 -176.85600 0.11366400E-01 + -.15617833E-06 0.34654725E+09 + 1 0.00000000 0.00 + 9000.0000 463955.48 227.78843 -54.941125 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + W + 4 7 1.0 0.0 0.0 0.0 0.0 + 500.00000 342384.47 -43.007849 -20.303690 0.43619440E-02 + -.41966650E-05 -40656.380 + 1 0.00000000 0.00 + 1000.0000 348176.95 -149.56857 -3.2165710 -.17818755E-01 + 0.11442472E-05 -405372.75 + 1 0.00000000 0.00 + 2000.0000 358979.67 -233.09323 8.2162510 -.22555500E-01 + 0.14126845E-05 -2190253.5 + 1 0.00000000 0.00 + 3200.0000 251181.98 397.15274 -75.008430 0.59516800E-02 + -.41519833E-06 23940665. + 1 0.00000000 0.00 + 4700.0000 538268.52 -759.68736 69.567180 -.26257465E-01 + 0.92477950E-06 -82378450. + 1 0.00000000 0.00 + 6000.0000 -455390.69 1948.1299 -251.16400 0.19878520E-01 + -.32279683E-06 0.49645555E+09 + 1 0.00000000 0.00 + 9000.0000 312306.70 233.05002 -54.765550 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O + 4 3 0.0 0.0 0.0 0.0 1.0 + 2950.0000 243206.49 -20.751814 -21.015550 0.12687055E-03 + -.12313128E-07 -42897.090 + 1 0.00000000 0.00 + 6000.0000 252301.42 -51.975284 -17.211880 -.54135650E-03 + 0.76452067E-08 -3973170.5 + 1 0.00000000 0.00 + 9000.0000 236768.78 -8.4004223 -22.277607 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ar + 4 1 0.0 0.0 1.0 0.0 0.0 + 6000.0000 -6197.3459 -30.358311 -20.786000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ne + 4 1 0.0 0.0 0.0 1.0 0.0 + 6000.0000 -6197.3459 -24.758311 -20.786000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 4 + 1 2 3 4 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 3 4 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 3 4 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 3 4 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 3 4 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 3 4 1 + 0.12345679E+09 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 4 5 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 4 5 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 1 2 4 5 1 + 0.10000000E+11 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 2 3 4 5 1 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 4 + 2 3 4 5 1 + 700.00000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + Au # + 4 1 0.0 1.0 0.0 0.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + W # + 4 1 1.0 0.0 0.0 0.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O # + 4 1 0.0 0.0 0.0 0.0 1.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ar # + 4 1 0.0 0.0 1.0 0.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ne # + 4 1 0.0 0.0 0.0 1.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/WAuArO-1.dat b/data/WAuArO-1.dat new file mode 100644 index 00000000..0a83cd0c --- /dev/null +++ b/data/WAuArO-1.dat @@ -0,0 +1,91 @@ + System W-Au-Ar-O + 4 2 0 4 4 + W Au Ar + O + 244.00000000 238.02891000 131.29300000 + 15.99940000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + Delete + RKMP + Au + 4 5 0.0 1.0 0.0 0.0 + 900.00000 523164.92 13.712732 -32.513000 0.11265650E-01 + -.24332800E-05 151130.00 + 1 0.00000000 0.00 + 2100.0000 541065.13 -173.58373 -5.3360000 -.72361500E-02 + -.43060000E-07 -2072960.0 + 1 0.00000000 0.00 + 4500.0000 605452.66 -512.43290 38.748000 -.20807900E-01 + 0.75045000E-06 -19886375. + 1 0.00000000 0.00 + 6000.0000 -41328.166 1300.4003 -176.85600 0.11366400E-01 + -.15617833E-06 0.34654725E+09 + 1 0.00000000 0.00 + 9000.0000 463955.48 227.78843 -54.941125 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + W + 4 7 1.0 0.0 0.0 0.0 + 500.00000 342384.47 -43.007849 -20.303690 0.43619440E-02 + -.41966650E-05 -40656.380 + 1 0.00000000 0.00 + 1000.0000 348176.95 -149.56857 -3.2165710 -.17818755E-01 + 0.11442472E-05 -405372.75 + 1 0.00000000 0.00 + 2000.0000 358979.67 -233.09323 8.2162510 -.22555500E-01 + 0.14126845E-05 -2190253.5 + 1 0.00000000 0.00 + 3200.0000 251181.98 397.15274 -75.008430 0.59516800E-02 + -.41519833E-06 23940665. + 1 0.00000000 0.00 + 4700.0000 538268.52 -759.68736 69.567180 -.26257465E-01 + 0.92477950E-06 -82378450. + 1 0.00000000 0.00 + 6000.0000 -455390.69 1948.1299 -251.16400 0.19878520E-01 + -.32279683E-06 0.49645555E+09 + 1 0.00000000 0.00 + 9000.0000 312306.70 233.05002 -54.765550 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O + 4 3 0.0 0.0 0.0 1.0 + 2950.0000 243206.49 -20.751814 -21.015550 0.12687055E-03 + -.12313128E-07 -42897.090 + 1 0.00000000 0.00 + 6000.0000 252301.42 -51.975284 -17.211880 -.54135650E-03 + 0.76452067E-08 -3973170.5 + 1 0.00000000 0.00 + 9000.0000 236768.78 -8.4004223 -22.277607 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ar + 4 1 0.0 0.0 1.0 0.0 + 6000.0000 -6197.3459 -30.358311 -20.786000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2 + 1 2 1 + 123456.00 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + Au # + 4 1 0.0 1.0 0.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + W # + 4 1 1.0 0.0 0.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O # + 4 1 0.0 0.0 0.0 1.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ar # + 4 1 0.0 0.0 1.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/WAuArO-2.dat b/data/WAuArO-2.dat new file mode 100644 index 00000000..3bf6155c --- /dev/null +++ b/data/WAuArO-2.dat @@ -0,0 +1,95 @@ + System W-Au-Ar-O + 4 2 0 4 4 + W Au Ar + O + 244.00000000 238.02891000 131.29300000 + 15.99940000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + Delete + RKMP + Au + 4 5 0.0 1.0 0.0 0.0 + 900.00000 523164.92 13.712732 -32.513000 0.11265650E-01 + -.24332800E-05 151130.00 + 1 0.00000000 0.00 + 2100.0000 541065.13 -173.58373 -5.3360000 -.72361500E-02 + -.43060000E-07 -2072960.0 + 1 0.00000000 0.00 + 4500.0000 605452.66 -512.43290 38.748000 -.20807900E-01 + 0.75045000E-06 -19886375. + 1 0.00000000 0.00 + 6000.0000 -41328.166 1300.4003 -176.85600 0.11366400E-01 + -.15617833E-06 0.34654725E+09 + 1 0.00000000 0.00 + 9000.0000 463955.48 227.78843 -54.941125 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + W + 4 7 1.0 0.0 0.0 0.0 + 500.00000 342384.47 -43.007849 -20.303690 0.43619440E-02 + -.41966650E-05 -40656.380 + 1 0.00000000 0.00 + 1000.0000 348176.95 -149.56857 -3.2165710 -.17818755E-01 + 0.11442472E-05 -405372.75 + 1 0.00000000 0.00 + 2000.0000 358979.67 -233.09323 8.2162510 -.22555500E-01 + 0.14126845E-05 -2190253.5 + 1 0.00000000 0.00 + 3200.0000 251181.98 397.15274 -75.008430 0.59516800E-02 + -.41519833E-06 23940665. + 1 0.00000000 0.00 + 4700.0000 538268.52 -759.68736 69.567180 -.26257465E-01 + 0.92477950E-06 -82378450. + 1 0.00000000 0.00 + 6000.0000 -455390.69 1948.1299 -251.16400 0.19878520E-01 + -.32279683E-06 0.49645555E+09 + 1 0.00000000 0.00 + 9000.0000 312306.70 233.05002 -54.765550 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O + 4 3 0.0 0.0 0.0 1.0 + 2950.0000 243206.49 -20.751814 -21.015550 0.12687055E-03 + -.12313128E-07 -42897.090 + 1 0.00000000 0.00 + 6000.0000 252301.42 -51.975284 -17.211880 -.54135650E-03 + 0.76452067E-08 -3973170.5 + 1 0.00000000 0.00 + 9000.0000 236768.78 -8.4004223 -22.277607 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ar + 4 1 0.0 0.0 1.0 0.0 + 6000.0000 -6197.3459 -30.358311 -20.786000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 3 + 1 2 4 3 + 10000000. 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + Au # + 4 1 0.0 1.0 0.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + W # + 4 1 1.0 0.0 0.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O # + 4 1 0.0 0.0 0.0 1.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ar # + 4 1 0.0 0.0 1.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/ZrFeKClNaFOLi.dat b/data/ZrFeKClNaFOLi.dat new file mode 100644 index 00000000..ec96295e --- /dev/null +++ b/data/ZrFeKClNaFOLi.dat @@ -0,0 +1,297 @@ + System Zr-Fe-K-Cl-Na-F-O-Li + 8 2 0 15 16 + Zr Fe K + Cl Na F + O Li + 91.22400000 55.84500000 39.09830000 + 35.45300000 22.98976928 18.99840320 + 15.99940000 6.94100000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + testsoln + SUBM + LiF 0.000000 0.000000 + 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 + 0.00000 1.00000 + 6000.0000 -50000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 + LiCl 0.000000 0.000000 + 4 1 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + 0.00000 1.00000 + 6000.0000 -10000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 + NaF 0.000000 0.000000 + 4 1 0.00000 0.00000 0.00000 0.00000 1.00000 1.00000 + 0.00000 0.00000 + 6000.0000 -10000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 + NaCl 0.000000 0.000000 + 4 1 0.00000 0.00000 0.00000 1.00000 1.00000 0.00000 + 0.00000 0.00000 + 6000.0000 -50000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 + Li2O 0.000000 0.000000 + 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 1.00000 2.00000 + 6000.0000 -77000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2.00000 1.00000 + Na2O 0.000000 0.000000 + 4 1 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 + 1.00000 0.00000 + 6000.0000 -87000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2.00000 1.00000 + FeF3 0.000000 0.000000 + 4 1 0.00000 1.00000 0.00000 0.00000 0.00000 3.00000 + 0.00000 0.00000 + 6000.0000 -95000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 3.00000 + FeCl3 0.000000 0.000000 + 4 1 0.00000 1.00000 0.00000 3.00000 0.00000 0.00000 + 0.00000 0.00000 + 6000.0000 -85000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 3.00000 + Fe2O3 0.000000 0.000000 + 4 1 0.00000 2.00000 0.00000 0.00000 0.00000 0.00000 + 3.00000 0.00000 + 6000.0000 -111000.00 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2.00000 3.00000 + KF 0.000000 0.000000 + 4 1 0.00000 0.00000 1.00000 0.00000 0.00000 1.00000 + 0.00000 0.00000 + 6000.0000 -8000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 + KCl 0.000000 0.000000 + 4 1 0.00000 0.00000 1.00000 1.00000 0.00000 0.00000 + 0.00000 0.00000 + 6000.0000 -9000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 + K2O 0.000000 0.000000 + 4 1 0.00000 0.00000 2.00000 0.00000 0.00000 0.00000 + 1.00000 0.00000 + 6000.0000 -7000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2.00000 1.00000 + ZrF 0.000000 0.000000 + 4 1 1.00000 0.00000 0.00000 0.00000 0.00000 4.00000 + 0.00000 0.00000 + 6000.0000 -9000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 4.00000 + ZrCl4 0.000000 0.000000 + 4 1 1.00000 0.00000 0.00000 4.00000 0.00000 0.00000 + 0.00000 0.00000 + 6000.0000 -5500.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 4.00000 + ZrO2 0.000000 0.000000 + 4 1 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2.00000 0.00000 + 6000.0000 -8800.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 2.00000 + 5 3 + Li Na Fe + K Zr + F Cl O + 1.00000 1.00000 3.00000 1.00000 4.00000 + 1 1 2 1 2 + 1.00000 1.00000 2.00000 + 1 1 2 + 1 1 2 2 1 2 3 3 3 4 4 4 5 5 5 + 1 2 1 2 3 3 1 2 3 1 2 3 1 2 3 + 3 + 1 2 0 0 0 6 5000.0000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 3 0 2 0 8 -7000.0000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 6 7 1 1 0 1 -10000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 4 + 1 2 4 1 1 1 0 7 6000.0000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 4 + 6 7 8 1 1 1 0 4 -20000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 7 8 0 0 0 5 2000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + Li_solid(s) # + 4 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 1.00000 + 453.69000 -3853.5254 46.068939 -9.6044006 -.20498280E-01 + 0.00000000 -124058.57 + 1 0.00000000 0.00 + 1000.0000 -1525604.3 6985.0554 -704.44799 0.50410253E-01 + 0.00000000 19563982. + 2 491701.07 99.00 -129758.32 0.50 + 1001.0000 -7248.2179 157.16855 -28.000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O2(g) # + 4 4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 2.00000 0.00000 + 1000.0000 -5219.3324 -12.179856 -26.924057 -.84893408E-02 + 0.11276942E-05 -114664.63 + 1 -316.64663 0.50 + 4000.0000 -389938.78 638.67678 -89.681327 0.72372244E-03 + 0.00000000 9341343.0 + 2 -16506.149 0.50 95803.960 99.00 + 6000.0000 -8951197.1 2742.7612 -249.17312 0.00000000 + 0.00000000 0.59248921E+09 + 2 -139742.68 0.50 1674792.2 99.00 + 6000.0000 -42014.302 116.92408 -44.371534 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + F2(g) # + 4 4 0.00000 0.00000 0.00000 0.00000 0.00000 2.00000 + 0.00000 0.00000 + 1600.0000 -354.82340 222.97867 -56.401419 0.37116482E-02 + -.31811563E-06 -119091.51 + 1 -1777.8761 0.50 + 4000.0000 2556809.6 -2073.9671 142.79475 -.14325127E-02 + 0.00000000 -82061625. + 2 -580689.05 99.00 76067.590 0.50 + 6000.0000 -3352436.1 408.41455 -59.821707 0.00000000 + 0.00000000 0.24958276E+09 + 2 581650.71 99.00 -35316.873 0.50 + 6000.0000 26821.579 -29.344780 -28.913066 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Na_solid(s) # + 4 3 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 + 0.00000 0.00000 + 370.98000 -59594.506 -608.12041 83.612083 -.96523427E-01 + 0.00000000 0.00000000 + 1 16166.384 99.00 + 1000.0000 -460367.57 2193.6121 -233.40572 0.14936660E-01 + 0.00000000 5806510.7 + 2 145943.73 99.00 -38503.267 0.50 + 1001.0000 2124.2258 75.180129 -21.000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cl2(g) # + 4 4 0.00000 0.00000 0.00000 2.00000 0.00000 0.00000 + 0.00000 0.00000 + 1600.0000 12809.016 -120.39923 -20.680767 0.00000000 + 0.00000000 -158356.65 + 3 -.25474356 1.50 2365.0449 0.50 -8299.3704 99.00 + 3800.0000 13434169. -55196.104 6062.5675 0.18893144 + -.48495258E-06 -.25706483E+09 + 3 -100.31370 1.50 952147.59 0.50 -3941479.6 99.00 + 6000.0000 29413795. -19700.928 1734.5976 0.00000000 + 0.00000000 -.14098302E+10 + 3 -8.2020644 1.50 692726.84 0.50 -6110513.9 99.00 + 6000.0000 -1966.4883 27.523866 -37.570456 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + K_solid(s) # + 4 4 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 400.00000 4578938.5 21051.717 -2842.0637 1.2013187 + 0.00000000 -62368327. + 1 -1043329.6 99.00 + 1039.5000 3223.3261 230.66797 -44.375754 0.13402586E-01 + -.25389940E-05 -199697.85 + 1 -2842.2592 99.00 + 1500.0000 1190.0430 44.144047 -17.445403 -.54434916E-02 + 0.00000000 -997310.30 + 1 0.00000000 0.00 + 1501.0000 5276.2559 66.120194 -22.000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Fe_bcc(s) # + 16 2 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 1811.0000 1225.7000 124.13400 -23.514300 -.43975200E-02 + -.58926900E-07 77358.500 + 1 0.00000000 0.00 + 1812.0000 -24287.831 298.76801 -46.000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1043.00 2.22000 1.00000 0.400000 + Zr_Solid_Alpha(s) # + 4 2 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 1135.0000 -7784.8849 131.05307 -25.275675 -.11459462E-03 + -.93967667E-06 28167.161 + 1 0.00000000 0.00 + 1135.0000 -13328.979 187.23265 -32.755164 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + F(s) # + 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 + 0.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cl(s) # + 4 1 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 + 0.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Li(s) # + 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 1.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Na(s) # + 4 1 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 + 0.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Fe(s) # + 4 1 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + O(s) # + 4 1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 1.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + K(s) # + 4 1 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr(s) # + 4 1 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + 0.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 From 6f3c66d0301eeae5d3d257824d2275ee174e0e0c Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Wed, 1 May 2024 15:29:36 -0400 Subject: [PATCH 05/13] override dat used --- .gitignore | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/.gitignore b/.gitignore index 0e8938d7..9872cdec 100644 --- a/.gitignore +++ b/.gitignore @@ -10,6 +10,9 @@ test/doc/ # ignore outputs *.out *.txt +*.dat +*.DAT +*.Dat *.json *.pdf *.mod @@ -30,6 +33,7 @@ test/doc/ # ignore vscode cache .vscode/ # some of these will occasionally require manual override +data/ test/ python/ private_tests From 491c86481be0f7522842c12102d7ee3b05792080 Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Wed, 1 May 2024 15:45:17 -0400 Subject: [PATCH 06/13] added test --- run_tests | 1 + 1 file changed, 1 insertion(+) diff --git a/run_tests b/run_tests index a7377ea7..fbd9f6a9 100755 --- a/run_tests +++ b/run_tests @@ -70,3 +70,4 @@ tail -1 test12out.txt ./TestThermo87 ./TestThermo88 ./TestThermo89 +./TestThermo90 \ No newline at end of file From 1022b7c37e09a42edbc1de2f84386f1a55f00cf6 Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Thu, 2 May 2024 15:19:01 -0400 Subject: [PATCH 07/13] Large system GUI bug fix --- python/pseudoBinaryPhaseDiagramGUI.py | 8 ++++---- python/thermoGui.py | 4 ++-- 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/python/pseudoBinaryPhaseDiagramGUI.py b/python/pseudoBinaryPhaseDiagramGUI.py index cb17a504..bc66f477 100644 --- a/python/pseudoBinaryPhaseDiagramGUI.py +++ b/python/pseudoBinaryPhaseDiagramGUI.py @@ -12,7 +12,7 @@ phaseIncludeTol = 1e-8 class CalculationWindow: - def __init__(self, parent, datafile, nElements, elements, active): + def __init__(self, parent, datafile, nElements, elements, active,scrollable=True): self.parent = parent self.datafile = datafile self.nElements = nElements @@ -20,7 +20,7 @@ def __init__(self, parent, datafile, nElements, elements, active): self.active = active if self.active: self.makeLayout() - self.sgw = sg.Window(f'Phase Diagram Setup: {os.path.basename(self.datafile)}', self.layout, location = [400,0], finalize=True) + self.sgw = sg.Window(f'Phase Diagram Setup: {os.path.basename(self.datafile)}', self.layout,resizable=True,size=(600, 800),location = [400,0], finalize=True) windowList.append(self) self.children = [] self.calculation = pseudoBinaryPhaseDiagramFunctions.diagram(self.datafile, True, True) @@ -254,8 +254,8 @@ def makeLayout(self): if (self.nElements < 8): elemLayout = [sg.Column(elem1Layout),sg.Column(elem2Layout)] else: - elemLayout = [sg.Column(elem1Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, expand_y = True), - sg.Column(elem2Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, expand_y = True)] + elemLayout = [sg.Column(elem1Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, size=(200, 100),expand_y = True), + sg.Column(elem2Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, size=(200, 100), expand_y = True)] self.layout = [tempLayout, presLayout, elemLayout, diff --git a/python/thermoGui.py b/python/thermoGui.py index 7079d7cd..6c18e6cd 100644 --- a/python/thermoGui.py +++ b/python/thermoGui.py @@ -225,8 +225,8 @@ def makeLayout(self): ] else: elementsLayout = [ - sg.Column(elem1Layout,vertical_alignment='t',scrollable = True, vertical_scroll_only = True, expand_y = True), - sg.Column(elem2Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, expand_y = True,key='-composition2-',visible=False) + sg.Column(elem1Layout,vertical_alignment='t',scrollable = True, vertical_scroll_only = True, size=(200,400), expand_y = True), + sg.Column(elem2Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, size=(200,400), expand_y = True,key='-composition2-',visible=False) ] self.layout = [tempLayout, presLayout, From 98b945548c9da53fcd7a6cbcf0a082b911146e1e Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Mon, 6 May 2024 09:43:56 -0400 Subject: [PATCH 08/13] Read Me Update --- README.md | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index b2ba61d2..300d60a9 100644 --- a/README.md +++ b/README.md @@ -87,7 +87,11 @@ Now you can run your calculation: ```bash ./bin/demo ``` - +If you wish to save the output as a JSON, add the following line of code after Thermochimica is called. +```bash +call WriteJSON(.TRUE.) +``` +The output will be saved as the `outputs\thermoout.json`. ## Method 2: Input Scripts Again, we start by creating a new file, this time in the `inputs` directory, and can start by copying an existing file: ```bash @@ -97,6 +101,7 @@ Take a look at `demo.ti`, and make some changes. Note the `pressure` and `temper ```bash write json = .TRUE. ``` +The output will be saved as the `outputs\thermoout.json`. When you are done, the script can be run: ```bash ./bin/InputScriptMode inputs/demo.ti @@ -109,7 +114,7 @@ First get pip and tkinter for Python: ```bash sudo apt install python3-pip python3-tk ``` -Now pip can be used to install the required packages: +Navigate to Thermochimica folder, now pip can be used to install the required packages listed in the `python/requirements.txt` file: ```bash pip install -r python/requirements.txt ``` From 55bdadc5ee8adc36aa8952a73195dbb930ddae63 Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Mon, 6 May 2024 10:07:47 -0400 Subject: [PATCH 09/13] Name change request, date update --- .gitignore | 4 - data/Dupin-ZrH.dat | 354 ------------ data/Kang-CuFeC.dat | 491 ---------------- data/Kaye-MoPdRuRhTc.dat | 960 ------------------------------- data/Kaye-NobleMetals.dat | 582 ------------------- data/Kaye-ternaryMiscibility.dat | 273 --------- data/Liang-AlMg.dat | 314 ---------- data/Pham-CsI.dat | 211 ------- test/daily/TestThermo01.F90 | 2 +- test/daily/TestThermo03.F90 | 2 +- test/daily/TestThermo04.F90 | 2 +- test/daily/TestThermo05.F90 | 2 +- test/daily/TestThermo06.F90 | 2 +- test/daily/TestThermo07.F90 | 2 +- test/daily/TestThermo08.F90 | 2 +- test/daily/TestThermo09.F90 | 2 +- test/daily/TestThermo10.F90 | 2 +- test/daily/TestThermo11.F90 | 2 +- test/daily/TestThermo12.F90 | 2 +- test/daily/TestThermo13.F90 | 2 +- test/daily/TestThermo14.F90 | 2 +- test/daily/TestThermo30.F90 | 2 +- test/daily/TestThermo31.F90 | 2 +- test/daily/TestThermo32.F90 | 2 +- test/daily/TestThermo33.F90 | 2 +- test/daily/TestThermo40.F90 | 4 +- test/daily/TestThermo41.F90 | 4 +- test/daily/TestThermo42.F90 | 4 +- test/daily/TestThermo43.F90 | 4 +- test/daily/TestThermo44.F90 | 4 +- test/daily/TestThermo45.F90 | 4 +- test/daily/TestThermo46.F90 | 4 +- test/daily/TestThermo47.F90 | 4 +- test/daily/TestThermo48.F90 | 4 +- test/daily/TestThermo49.F90 | 4 +- test/daily/TestThermo50.F90 | 4 +- test/daily/TestThermo51.F90 | 4 +- test/daily/TestThermo52.F90 | 4 +- test/daily/TestThermo53.F90 | 4 +- test/daily/TestThermo54.F90 | 4 +- test/daily/TestThermo56.F90 | 6 +- test/daily/TestThermo57.F90 | 2 +- test/daily/TestThermo58.F90 | 2 +- test/daily/TestThermo59.F90 | 2 +- test/daily/TestThermo60.F90 | 2 +- test/daily/TestThermo61.F90 | 2 +- test/daily/TestThermo65.F90 | 4 +- test/daily/TestThermo72.F90 | 2 +- test/daily/TestThermo73.F90 | 2 +- test/daily/TestThermo74.F90 | 2 +- test/daily/TestThermo75.F90 | 2 +- test/daily/TestThermo76.F90 | 2 +- test/daily/TestThermo80.F90 | 2 +- test/daily/TestThermo81.F90 | 2 +- test/daily/TestThermo82.F90 | 2 +- test/daily/TestThermo83.F90 | 2 +- test/daily/TestThermo84.F90 | 2 +- test/daily/TestThermo85.F90 | 2 +- test/daily/TestThermo86.F90 | 2 +- test/daily/TestThermo87.F90 | 2 +- test/daily/TestThermo88.F90 | 2 +- test/daily/TestThermo89.F90 | 2 +- test/daily/TestThermo90.F90 | 86 +++ 63 files changed, 158 insertions(+), 3261 deletions(-) delete mode 100644 data/Dupin-ZrH.dat delete mode 100644 data/Kang-CuFeC.dat delete mode 100644 data/Kaye-MoPdRuRhTc.dat delete mode 100644 data/Kaye-NobleMetals.dat delete mode 100644 data/Kaye-ternaryMiscibility.dat delete mode 100644 data/Liang-AlMg.dat delete mode 100644 data/Pham-CsI.dat create mode 100644 test/daily/TestThermo90.F90 diff --git a/.gitignore b/.gitignore index 9872cdec..68c27d3c 100644 --- a/.gitignore +++ b/.gitignore @@ -10,9 +10,6 @@ test/doc/ # ignore outputs *.out *.txt -*.dat -*.DAT -*.Dat *.json *.pdf *.mod @@ -34,6 +31,5 @@ test/doc/ .vscode/ # some of these will occasionally require manual override data/ -test/ python/ private_tests diff --git a/data/Dupin-ZrH.dat b/data/Dupin-ZrH.dat deleted file mode 100644 index d5f7e2e8..00000000 --- a/data/Dupin-ZrH.dat +++ /dev/null @@ -1,354 +0,0 @@ - System Zr-H - 2 7 5 2 2 2 2 2 2 11 - Zr H - 91.22400000 1.00794000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - gas_ideal - IDMX - H - 4 1 0.0 1.0 - 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - H2 - 4 4 0.0 2.0 - 1000.0000 -9522.9741 78.527388 -31.357070 0.27589925E-02 - -.74639067E-06 56582.300 - 1 0.00000000 0.00 - 2100.0000 180.10866 -15.612826 -17.848570 -.58416800E-02 - 0.31461867E-06 -1280036.0 - 1 0.00000000 0.00 - 6000.0000 -18840.166 92.312025 -32.050820 -.10728235E-02 - 0.11428178E-07 3561002.5 - 1 0.00000000 0.00 - 6001.0000 -45213.865 179.58187 -42.258382 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr - 4 1 1.0 0.0 - 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr2 - 4 1 2.0 0.0 - 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - HZr - 4 1 1.0 1.0 - 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - BCC_A2 - SUBLM - 1.00000 0.400000 - ZR:H - 16 4 1.0 3.0 - 1000.0000 22740.944 243.44013 -71.197405 -.23942125E-03 - -.11195860E-05 119844.45 - 1 0.00000000 0.00 - 2100.0000 37295.568 102.22981 -50.934655 -.13140430E-01 - 0.47192800E-06 -1885083.0 - 1 0.00000000 0.00 - 2128.0000 8765.1559 264.11709 -72.238030 -.59871453E-02 - 0.17142267E-07 5376474.8 - 1 0.00000000 0.00 - 6000.0000 -9493.1693 401.19219 -90.220230 -.16092353E-02 - 0.17142267E-07 5341503.8 - 1 -.13428960E+32 -9.00 - 0.000000 0.000000 - ZR:VA - 16 2 1.0 0.0 - 2128.0000 -525.53900 124.94570 -25.607406 -.34008400E-03 - -.97290000E-08 25233.000 - 1 -.76143000E-10 4.00 - 6000.0000 -30705.956 264.28418 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 0.12760580E+33 -9.00 - 0.000000 0.000000 - 2 - 1.00000 3.00000 - 1 2 - ZR - H VA - 1 1 - 1 2 - 0 - 3 - 1 2 3 2 - -474971.00 359.00000 0.00000000 0.00000000 0.00000000 - 0.00000000 - -267893.00 200.00000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - ZR2H - SUBL - ZR:H - 4 4 2.0 1.0 - 1000.0000 -66381.677 332.16179 -64.002135 -.73763238E-02 - -.37319533E-06 98233.150 - 1 0.00000000 0.00 - 2100.0000 -61530.136 285.09169 -57.247885 -.11676660E-01 - 0.15730933E-06 -570076.00 - 1 0.00000000 0.00 - 2128.0000 -71040.273 339.05411 -64.349010 -.92922318E-02 - 0.57140892E-08 1850443.3 - 1 0.00000000 0.00 - 6000.0000 -107556.92 613.20432 -100.31341 -.53641175E-03 - 0.57140892E-08 1780501.3 - 1 -.26857920E+32 -9.00 - ZR:VA - 4 2 2.0 0.0 - 2128.0000 -15655.189 251.29810 -48.323600 -.87558200E-02 - 0.00000000 69942.000 - 1 0.00000000 0.00 - 6000.0000 -52171.840 525.44831 -84.288000 0.00000000 - 0.00000000 0.00000000 - 1 -.26857920E+32 -9.00 - 2 - 2.00000 1.00000 - 1 2 - ZR - H VA - 1 1 - 1 2 - 0 - ZRH - SUBL - ZR:H - 4 4 1.0 1.0 - 1000.0000 -58554.082 206.51274 -39.840335 -.29984137E-02 - -.37319533E-06 63262.150 - 1 0.00000000 0.00 - 2100.0000 -53702.541 159.44264 -33.086085 -.72987500E-02 - 0.15730933E-06 -605047.00 - 1 0.00000000 0.00 - 2128.0000 -63212.678 213.40506 -40.187210 -.49143218E-02 - 0.57140892E-08 1815472.3 - 1 0.00000000 0.00 - 6000.0000 -81471.003 350.48017 -58.169410 -.53641175E-03 - 0.57140892E-08 1780501.3 - 1 -.13428960E+32 -9.00 - ZR:VA - 4 2 1.0 0.0 - 2128.0000 -7827.5947 125.64905 -24.161800 -.43779100E-02 - 0.00000000 34971.000 - 1 0.00000000 0.00 - 6000.0000 -26085.920 262.72415 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 -.13428960E+32 -9.00 - 2 - 1.00000 1.00000 - 1 2 - ZR - H VA - 1 1 - 1 2 - 0 - ZRH2_DELTA - SUBL - ZR:H - 4 4 1.0 2.0 - 1000.0000 -187840.57 412.37644 -64.988870 -.16189175E-02 - -.74639067E-06 91553.300 - 1 0.00000000 0.00 - 2100.0000 -178137.49 318.23622 -51.480370 -.10219590E-01 - 0.31461867E-06 -1245065.0 - 1 0.00000000 0.00 - 2128.0000 -197157.76 426.16107 -65.682620 -.54507335E-02 - 0.11428178E-07 3595973.5 - 1 0.00000000 0.00 - 6000.0000 -215416.09 563.23618 -83.664820 -.10728235E-02 - 0.11428178E-07 3561002.5 - 1 -.13428960E+32 -9.00 - ZR:VA - 4 2 1.0 0.0 - 2128.0000 -227.59500 124.74905 -24.161800 -.43779100E-02 - 0.00000000 34971.000 - 1 0.00000000 0.00 - 6000.0000 -18485.920 261.82415 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 -.13428960E+32 -9.00 - 2 - 1.00000 2.00000 - 1 2 - ZR - H VA - 1 1 - 1 2 - 3 - 1 2 3 2 - 14385.000 -6.0000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - -106445.00 87.300000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - ZRH2_EPSILON - SUBL - ZR:H - 4 4 1.0 2.0 - 1000.0000 -185565.57 314.67644 -51.652870 -.16189175E-02 - -.74639067E-06 91553.300 - 1 0.00000000 0.00 - 2100.0000 -175862.49 220.53622 -38.144370 -.10219590E-01 - 0.31461867E-06 -1245065.0 - 1 0.00000000 0.00 - 2128.0000 -194882.76 328.46107 -52.346620 -.54507335E-02 - 0.11428178E-07 3595973.5 - 1 0.00000000 0.00 - 6000.0000 -213141.09 465.53618 -70.328820 -.10728235E-02 - 0.11428178E-07 3561002.5 - 1 -.13428960E+32 -9.00 - ZR:VA - 4 2 1.0 0.0 - 2128.0000 772.40500 124.74905 -24.161800 -.43779100E-02 - 0.00000000 34971.000 - 1 0.00000000 0.00 - 6000.0000 -17485.920 261.82415 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 -.13428960E+32 -9.00 - 2 - 1.00000 2.00000 - 1 2 - ZR - H VA - 1 1 - 1 2 - 3 - 1 2 3 1 - 19900.000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - ZRH_GAMMA - SUBL - ZR:H - 4 4 1.0 1.0 - 1000.0000 -96696.582 220.16274 -37.907335 -.29984137E-02 - -.37319533E-06 63262.150 - 1 0.00000000 0.00 - 2100.0000 -91845.041 173.09264 -31.153085 -.72987500E-02 - 0.15730933E-06 -605047.00 - 1 0.00000000 0.00 - 2128.0000 -101355.18 227.05506 -38.254210 -.49143218E-02 - 0.57140892E-08 1815472.3 - 1 0.00000000 0.00 - 6000.0000 -119613.50 364.13017 -56.236410 -.53641175E-03 - 0.57140892E-08 1780501.3 - 1 -.13428960E+32 -9.00 - ZR:VA - 4 2 1.0 0.0 - 2128.0000 772.40500 124.74905 -24.161800 -.43779100E-02 - 0.00000000 34971.000 - 1 0.00000000 0.00 - 6000.0000 -17485.920 261.82415 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 -.13428960E+32 -9.00 - 2 - 1.00000 1.00000 - 1 2 - ZR - H VA - 1 1 - 1 2 - 0 - Zr_liquid(s) - 4 2 1.0 0.0 - 2128.0000 10320.095 116.56824 -24.161800 -.43779100E-02 - 0.00000000 34971.000 - 1 0.16275000E-21 7.00 - 6000.0000 -8281.2648 253.81260 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr_cbcc_a12(s2) - 4 3 1.0 0.0 - 2128.0000 -3225.3950 125.64905 -24.161800 -.43779100E-02 - 0.00000000 34971.000 - 1 0.00000000 0.00 - 6000.0000 -21483.721 262.72415 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 -.13428960E+32 -9.00 - 6001.0000 -21483.853 262.72435 -42.144020 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr_cub_a13(s3) - 4 3 1.0 0.0 - 2128.0000 -296.39499 125.64905 -24.161800 -.43779100E-02 - 0.00000000 34971.000 - 1 0.00000000 0.00 - 6000.0000 -18554.721 262.72415 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 -.13428960E+32 -9.00 - 6001.0000 -18554.853 262.72435 -42.144020 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr_fcc_a1(s4) - 4 3 1.0 0.0 - 2128.0000 -227.59499 124.74905 -24.161800 -.43779100E-02 - 0.00000000 34971.000 - 1 0.00000000 0.00 - 6000.0000 -18485.921 261.82415 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 -.13428960E+32 -9.00 - 6001.0000 -18486.053 261.82435 -42.144020 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr_hcp_a3(s5) - 4 3 1.0 0.0 - 2128.0000 -7827.5947 125.64905 -24.161800 -.43779100E-02 - 0.00000000 34971.000 - 1 0.00000000 0.00 - 6000.0000 -26085.920 262.72415 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 -.13428960E+32 -9.00 - 6001.0000 -26086.053 262.72435 -42.144020 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr_omega(s6) - 4 3 1.0 0.0 - 2128.0000 -8878.0820 144.43223 -26.855600 -.27994460E-02 - 0.00000000 38376.000 - 1 0.00000000 0.00 - 6000.0000 -29500.521 265.29086 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 0.71744500E+32 -9.00 - 6001.0000 -29499.811 265.28982 -42.143893 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr_orthorhombic_a20(s7) - 4 3 1.0 0.0 - 2128.0000 4474.4611 124.94570 -25.607406 -.34008400E-03 - -.97290000E-08 25233.000 - 1 -.76143000E-10 4.00 - 6000.0000 -25705.952 264.28417 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 0.12760580E+33 -9.00 - 6001.0000 -25704.689 264.28232 -42.143810 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr_tetragonal_u(s8) - 4 3 1.0 0.0 - 2128.0000 4474.4611 124.94570 -25.607406 -.34008400E-03 - -.97290000E-08 25233.000 - 1 -.76143000E-10 4.00 - 6000.0000 -25705.952 264.28417 -42.144000 0.00000000 - 0.00000000 0.00000000 - 1 0.12760580E+33 -9.00 - 6001.0000 -25704.689 264.28232 -42.143810 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr3_laves_c15(s) - 4 1 3.0 0.0 - 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Zr # - 4 1 1.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - H # - 4 1 0.0 1.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/Kang-CuFeC.dat b/data/Kang-CuFeC.dat deleted file mode 100644 index f82a9791..00000000 --- a/data/Kang-CuFeC.dat +++ /dev/null @@ -1,491 +0,0 @@ - System Cu-Fe-C - 3 7 0 6 6 4 4 4 4 4 - Cu Fe C - 63.54600000 55.84500000 12.01070000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - Liquid - SUBG - 2.40000 - 3 4 - C - 4 1 0.0 0.0 1.0 - 6000.0000 100000.56 146.10000 -24.300000 -.47230000E-03 - 0.00000000 2562600.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - Fe - 4 2 0.0 1.0 0.0 - 1811.0000 13265.870 117.57557 -23.514300 -.43975200E-02 - -.58927000E-07 77359.000 - 1 -.36751551E-20 7.00 - 6000.0000 -10838.837 291.30200 -46.000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - Cu - 4 2 1.0 0.0 0.0 - 1358.0200 5194.3820 120.97516 -24.112392 -.26568400E-02 - 0.12922300E-06 52478.000 - 1 -.58393200E-20 7.00 - 3200.0000 -46.930439 173.88373 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - 3 1 - C Fe Cu - Va - 1.00000 1.00000 1.00000 - 1 2 2 - 1.00000 - 1 - 1 2 3 - 1 1 1 - 1 1 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 2 2 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 3 3 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 1 2 4 4 6.0000000 3.0000000 4.0000000 4.0000000 - 3 - G 1 2 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 -30459.520 3.1380000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 2 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 -1129.6800 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 32635.200 -4.6024000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 2 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 12552.000 -1.2552000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 1 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 2719.6000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 3556.4000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 2 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 3 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 1 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 2 0 -16317.600 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - Liquid - SUBG - 2.40000 - 3 4 - C - 4 1 0.0 0.0 1.0 - 6000.0000 100000.56 146.10000 -24.300000 -.47230000E-03 - 0.00000000 2562600.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - Fe - 4 2 0.0 1.0 0.0 - 1811.0000 13265.870 117.57557 -23.514300 -.43975200E-02 - -.58927000E-07 77359.000 - 1 -.36751551E-20 7.00 - 6000.0000 -10838.837 291.30200 -46.000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - Cu - 4 2 1.0 0.0 0.0 - 1358.0200 5194.3820 120.97516 -24.112392 -.26568400E-02 - 0.12922300E-06 52478.000 - 1 -.58393200E-20 7.00 - 3200.0000 -46.930439 173.88373 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1.00000 0.000000 0.000000 0.000000 - 3 1 - C Fe Cu - Va - 1.00000 1.00000 1.00000 - 1 2 2 - 1.00000 - 1 - 1 2 3 - 1 1 1 - 1 1 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 2 2 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 3 3 4 4 6.0000000 6.0000000 6.0000000 6.0000000 - 1 2 4 4 6.0000000 3.0000000 4.0000000 4.0000000 - 3 - G 1 2 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 -30459.520 3.1380000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 2 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 -1129.6800 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 32635.200 -4.6024000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 2 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 12552.000 -1.2552000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 1 0 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 2719.6000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 1 0 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0 0 3556.4000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 2 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 3 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 2 3 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 1 0 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - G 1 3 4 4 0 0 1 0 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 - 2 0 -16317.600 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - FCC_A1 - SUBLM - 0.333333 0.280000 - Fe - 16 2 0.0 1.0 0.0 - 1811.0000 -236.70000 132.41600 -24.664300 -.37575200E-02 - -.58927000E-07 77359.001 - 1 0.00000000 0.00 - 6000.0000 -27098.266 300.25256 -46.000001 0.00000000 - 0.00000000 0.00000000 - 1 0.27885400E+32 -9.00 - -201.000 -2.10000 - Cu - 16 2 1.0 0.0 0.0 - 1358.0200 -7770.4580 130.48540 -24.112392 -.26568400E-02 - 0.12922300E-06 52478.000 - 1 0.00000000 0.00 - 6000.0000 -13542.330 183.80420 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.36464300E+30 -9.00 - 0.000000 0.000000 - FeC - 16 2 0.0 1.0 1.0 - 1811.0000 59601.944 287.26898 -48.964300 -.42298200E-02 - -.58927000E-07 2639959.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 6000.0000 32740.378 455.10554 -70.300001 -.47230000E-03 - 0.00000000 2562600.0 - 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.27885400E+32 -9.00 - 0.000000 0.000000 - CuC - 16 2 1.0 0.0 1.0 - 1358.0200 101861.24 301.21540 -48.412392 -.31291400E-02 - 0.12922300E-06 2615078.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 6000.0000 96089.369 354.53420 -55.680000 -.47230000E-03 - 0.00000000 2562600.0 - 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.36464300E+30 -9.00 - 0.000000 0.000000 - 2 - 1.00000 1.00000 - 2 2 - Fe Cu - Va C - 1 2 1 2 - 1 1 2 2 - 0 - 3 - 1 2 3 3 - 35564.000 -2.6359200 0.00000000 0.00000000 0.00000000 - 0.00000000 - -1882.8000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 251.04000 6.0668000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 3 - 1 3 4 1 - -34671.000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - FCC_A1 - SUBLM - 0.333333 0.280000 - Fe - 16 2 0.0 1.0 0.0 - 1811.0000 -236.70000 132.41600 -24.664300 -.37575200E-02 - -.58927000E-07 77359.001 - 1 0.00000000 0.00 - 6000.0000 -27098.266 300.25256 -46.000001 0.00000000 - 0.00000000 0.00000000 - 1 0.27885400E+32 -9.00 - -201.000 -2.10000 - Cu - 16 2 1.0 0.0 0.0 - 1358.0200 -7770.4580 130.48540 -24.112392 -.26568400E-02 - 0.12922300E-06 52478.000 - 1 0.00000000 0.00 - 6000.0000 -13542.330 183.80420 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.36464300E+30 -9.00 - 0.000000 0.000000 - FeC - 16 2 0.0 1.0 1.0 - 1811.0000 59601.944 287.26898 -48.964300 -.42298200E-02 - -.58927000E-07 2639959.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 6000.0000 32740.378 455.10554 -70.300001 -.47230000E-03 - 0.00000000 2562600.0 - 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.27885400E+32 -9.00 - 0.000000 0.000000 - CuC - 16 2 1.0 0.0 1.0 - 1358.0200 101861.24 301.21540 -48.412392 -.31291400E-02 - 0.12922300E-06 2615078.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 6000.0000 96089.369 354.53420 -55.680000 -.47230000E-03 - 0.00000000 2562600.0 - 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.36464300E+30 -9.00 - 0.000000 0.000000 - 2 - 1.00000 1.00000 - 2 2 - Fe Cu - Va C - 1 2 1 2 - 1 1 2 2 - 0 - 3 - 1 2 3 3 - 35564.000 -2.6359200 0.00000000 0.00000000 0.00000000 - 0.00000000 - -1882.8000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 251.04000 6.0668000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 3 - 1 3 4 1 - -34671.000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - BCC_A2 - SUBLM - 1.00000 0.400000 - Fe - 16 2 0.0 1.0 0.0 - 1811.0000 1225.7000 124.13400 -23.514300 -.43975200E-02 - -.58927000E-07 77359.001 - 1 0.00000000 0.00 - 6000.0000 -25383.581 299.31254 -46.000001 0.00000000 - 0.00000000 0.00000000 - 1 0.22960300E+32 -9.00 - 1043.00 2.22000 - FeC3 - 16 2 0.0 1.0 3.0 - 1811.0000 271170.73 711.99107 -96.414300 -.58144200E-02 - -.58927000E-07 7765159.0 - 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 - 6000.0000 244561.45 887.16962 -118.90000 -.14169000E-02 - 0.00000000 7687800.0 - 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.22960300E+32 -9.00 - 0.000000 0.000000 - Cu - 16 2 1.0 0.0 0.0 - 1357.7700 -3753.4580 129.23023 -24.112392 -.26568400E-02 - 0.12923300E-06 52478.000 - 1 0.00000000 0.00 - 6000.0000 -9525.0769 182.54888 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.36416700E+30 -9.00 - 0.000000 0.000000 - CuC3 - 16 2 1.0 0.0 3.0 - 1358.0200 67124.360 642.67540 -97.012392 -.40737400E-02 - 0.12922300E-06 7740278.0 - 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 - 6000.0000 61352.487 695.99419 -104.28000 -.14169000E-02 - 0.00000000 7687800.0 - 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.36464300E+30 -9.00 - 0.000000 0.000000 - 2 - 1.00000 3.00000 - 2 2 - Fe Cu - Va C - 1 1 2 2 - 1 2 1 2 - 3 - 1 2 3 1 - -41.400000 0.00000000 - 0 - 3 - 1 2 3 3 - 36149.760 -2.7196000 0.00000000 0.00000000 0.00000000 - 0.00000000 - -1673.6000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 292.88000 4.6024000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 3 - 1 3 4 1 - 0.00000000 -190.00000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - BCC_A2 - SUBLM - 1.00000 0.400000 - Fe - 16 2 0.0 1.0 0.0 - 1811.0000 1225.7000 124.13400 -23.514300 -.43975200E-02 - -.58927000E-07 77359.001 - 1 0.00000000 0.00 - 6000.0000 -25383.581 299.31254 -46.000001 0.00000000 - 0.00000000 0.00000000 - 1 0.22960300E+32 -9.00 - 1043.00 2.22000 - FeC3 - 16 2 0.0 1.0 3.0 - 1811.0000 271170.73 711.99107 -96.414300 -.58144200E-02 - -.58927000E-07 7765159.0 - 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 - 6000.0000 244561.45 887.16962 -118.90000 -.14169000E-02 - 0.00000000 7687800.0 - 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.22960300E+32 -9.00 - 0.000000 0.000000 - Cu - 16 2 1.0 0.0 0.0 - 1357.7700 -3753.4580 129.23023 -24.112392 -.26568400E-02 - 0.12923300E-06 52478.000 - 1 0.00000000 0.00 - 6000.0000 -9525.0769 182.54888 -31.380000 0.00000000 - 0.00000000 0.00000000 - 1 0.36416700E+30 -9.00 - 0.000000 0.000000 - CuC3 - 16 2 1.0 0.0 3.0 - 1358.0200 67124.360 642.67540 -97.012392 -.40737400E-02 - 0.12922300E-06 7740278.0 - 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 - 6000.0000 61352.487 695.99419 -104.28000 -.14169000E-02 - 0.00000000 7687800.0 - 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.36464300E+30 -9.00 - 0.000000 0.000000 - 2 - 1.00000 3.00000 - 2 2 - Fe Cu - Va C - 1 1 2 2 - 1 2 1 2 - 3 - 1 2 3 1 - -41.400000 0.00000000 - 0 - 3 - 1 2 3 3 - 36149.760 -2.7196000 0.00000000 0.00000000 0.00000000 - 0.00000000 - -1673.6000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 292.88000 4.6024000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 3 - 1 3 4 1 - 0.00000000 -190.00000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - C_GRAPHITE(s) - 4 2 0.0 0.0 1.0 - 6000.0000 -17368.441 170.73000 -24.300000 -.47230000E-03 - 0.00000000 2562600.0 - 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 - 6001.0000 -32728.027 218.65585 -29.832464 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Fe # - 4 1 0.0 1.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Cu # - 4 1 1.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - C # - 4 1 0.0 0.0 1.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/Kaye-MoPdRuRhTc.dat b/data/Kaye-MoPdRuRhTc.dat deleted file mode 100644 index ee5e0961..00000000 --- a/data/Kaye-MoPdRuRhTc.dat +++ /dev/null @@ -1,960 +0,0 @@ - System Pd-Rh-Ru-Tc-Mo - 5 11 6 5 5 2 2 5 5 5 5 5 5 10 - Pd Rh Ru - Tc Mo - 106.42000000 102.90550000 101.07000000 - 98.00000000 95.96000000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - gas_ideal - IDMX - Mo - 4 2 0.0 0.0 0.0 0.0 1.0 - 5000.0000 634494.70 821.27396 -110.88600 0.13199500E-01 - -.81038333E-06 1103110.5 - 2 41776.100 99.00 -15257.400 0.50 - 5001.0000 562720.66 258.87138 -54.772416 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Mo2 - 4 2 0.0 0.0 0.0 0.0 2.0 - 3000.0000 901451.91 6.9170723 -37.271072 -.18200400E-03 - 0.00000000 122172.80 - 1 0.00000000 0.00 - 3001.0000 899976.77 15.402120 -38.335946 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc - 4 1 0.0 0.0 0.0 1.0 0.0 - 3500.0000 644325.98 -49.891077 -21.070000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru - 4 2 0.0 0.0 1.0 0.0 0.0 - 5000.0000 876243.52 -826.07042 52.257000 -.45360000E-02 - -.19000000E-07 -2374579.5 - 2 -66009.400 99.00 16512.400 0.50 - 5001.0000 613148.60 121.40013 -41.321236 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Rh - 4 2 0.0 1.0 0.0 0.0 0.0 - 5000.0000 458735.61 912.46468 -121.36800 0.10779500E-01 - -.43931667E-06 700813.50 - 2 38248.400 99.00 -14274.400 0.50 - 5001.0000 506059.51 87.210489 -36.596490 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd - 4 3 1.0 0.0 0.0 0.0 0.0 - 600.00000 375373.62 -29.967147 -20.766000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2700.0000 3534124.4 -16654.356 1660.3600 -.18019600 - 0.71850333E-05 -39272362. - 2 -1058487.7 99.00 296522.96 0.50 - 2701.0000 333809.17 165.23210 -43.813628 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Rh - 4 2 0.0 1.0 0.0 0.0 0.0 - 3000.0000 -6666.5077 111.57525 -20.811000 -.67000001E-02 - 0.37798333E-06 -16971.000 - 1 0.00000000 0.00 - 3970.0000 -26596.921 261.13363 -40.747000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 1 110113.60 -65.004001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 2 -199401.50 99.419999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 1 21247.000 -2.7400000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 2 2199.0000 0.55999999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 3 5 1 1 -9562.8002 16.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 4 5 1 1 -53477.068 21.738000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 5 1 1 1 -197300.00 100.00000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 2 4 5 1 1 1 -40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Rh - 4 2 0.0 1.0 0.0 0.0 0.0 - 3000.0000 -6666.5077 111.57525 -20.811000 -.67000001E-02 - 0.37798333E-06 -16971.000 - 1 0.00000000 0.00 - 3970.0000 -26596.921 261.13363 -40.747000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 1 110113.60 -65.004001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 2 -199401.50 99.419999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 1 21247.000 -2.7400000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 2 2199.0000 0.55999999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 3 5 1 1 -9562.8002 16.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 4 5 1 1 -53477.068 21.738000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 5 1 1 1 -197300.00 100.00000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 2 4 5 1 1 1 -40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - sigma - QKTO - Mo - 4 2 0.0 0.0 0.0 0.0 1.0 - 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 0.0 1.0 0.0 - 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - sigma - QKTO - Mo - 4 2 0.0 0.0 0.0 0.0 1.0 - 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 0.0 1.0 0.0 - 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Rh - 4 2 0.0 1.0 0.0 0.0 0.0 - 3000.0000 237.49222 115.96525 -20.811000 -.67000001E-02 - 0.37798333E-06 -16971.000 - 1 0.00000000 0.00 - 3970.0000 -19692.921 265.52363 -40.747000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 1 22507.430 -5.4799999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 2 -41776.920 -7.6700000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 5 1 1 1 -19730.000 10.000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 4 5 1 1 1 -47999.999 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Rh - 4 2 0.0 1.0 0.0 0.0 0.0 - 3000.0000 237.49222 115.96525 -20.811000 -.67000001E-02 - 0.37798333E-06 -16971.000 - 1 0.00000000 0.00 - 3970.0000 -19692.921 265.52363 -40.747000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 1 22507.430 -5.4799999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 2 -41776.920 -7.6700000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 5 1 1 1 -19730.000 10.000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 4 5 1 1 1 -47999.999 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Rh - 4 2 0.0 1.0 0.0 0.0 0.0 - 3000.0000 -6008.5077 112.20525 -20.811000 -.67000001E-02 - 0.37798333E-06 -16971.000 - 1 0.00000000 0.00 - 3970.0000 -25938.921 261.76363 -40.747000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 1 -8453.1519 -5.4949999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 2 -60006.501 25.872000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 3 5 1 1 -28250.000 21.280000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 3 5 2 1 -111959.00 28.940000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 4 5 1 1 -26440.000 10.445000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 5 1 1 1 -89730.001 10.000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 2 4 5 1 1 1 -89999.999 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Rh - 4 2 0.0 1.0 0.0 0.0 0.0 - 3000.0000 -6008.5077 112.20525 -20.811000 -.67000001E-02 - 0.37798333E-06 -16971.000 - 1 0.00000000 0.00 - 3970.0000 -25938.921 261.76363 -40.747000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 1 -8453.1519 -5.4949999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 2 -60006.501 25.872000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 3 5 1 1 -28250.000 21.280000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 3 5 2 1 -111959.00 28.940000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 4 5 1 1 -26440.000 10.445000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 5 1 1 1 -89730.001 10.000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 2 4 5 1 1 1 -89999.999 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - LiqN - QKTO - Mo - 4 2 0.0 0.0 0.0 0.0 1.0 - 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 0.0 - 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 0.0 1.0 0.0 - 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 0.0 1.0 0.0 0.0 - 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Rh - 4 2 0.0 1.0 0.0 0.0 0.0 - 3000.0000 19901.492 99.695248 -20.811000 -.67000001E-02 - 0.37798333E-06 -16971.000 - 1 0.00000000 0.00 - 3970.0000 -28.920920 249.25363 -40.747000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 1 -60261.039 18.390000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 2 -84654.629 44.139999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 3 -27.780000 0.22000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 1 20027.000 -2.7400000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 2 -2260.0000 0.55999999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 3 5 1 1 293000.00 -113.54000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 3 5 2 1 -131000.00 43.750000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 4 5 1 1 -35739.320 16.369000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 5 1 2 1 -8999.9999 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 2 4 5 1 1 1 -52499.999 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - LiqN - QKTO - Mo - 4 2 0.0 0.0 0.0 0.0 1.0 - 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 0.0 - 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 0.0 1.0 0.0 - 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 0.0 1.0 0.0 0.0 - 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Rh - 4 2 0.0 1.0 0.0 0.0 0.0 - 3000.0000 19901.492 99.695248 -20.811000 -.67000001E-02 - 0.37798333E-06 -16971.000 - 1 0.00000000 0.00 - 3970.0000 -28.920920 249.25363 -40.747000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 1 -60261.039 18.390000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 2 -84654.629 44.139999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 5 1 3 -27.780000 0.22000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 1 20027.000 -2.7400000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 5 1 2 -2260.0000 0.55999999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 3 5 1 1 293000.00 -113.54000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 3 5 2 1 -131000.00 43.750000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 4 5 1 1 -35739.320 16.369000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 5 1 2 1 -8999.9999 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 2 4 5 1 1 1 -52499.999 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - Tc11Mo9_solid(s) - 4 2 0.0 0.0 0.0 11.0 9.0 - 1973.0000 -300893.63 3064.5099 -545.47800 0.31805000E-03 - -.77263333E-05 3103008.5 - 1 0.00000000 0.00 - 1974.0000 -530728.52 4499.9292 -723.08785 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru3Mo5_solid(s) - 4 2 0.0 0.0 3.0 0.0 5.0 - 2300.0000 -38204.412 1198.6730 -221.01310 0.12020000E-01 - -.50932167E-05 1274275.0 - 1 0.00000000 0.00 - 2301.0000 -220279.15 2098.3994 -326.89803 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - RhMo_morh(s) - 4 2 0.0 1.0 0.0 0.0 1.0 - 1280.0000 -43609.333 298.04552 -51.672000 -.30533000E-02 - -.48050000E-06 250064.00 - 1 0.00000000 0.00 - 1281.0000 -51861.135 387.48397 -63.906701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Rh3Mo_morh3(s) - 4 2 0.0 3.0 0.0 0.0 1.0 - 2300.0000 -110963.15 543.94448 -93.294000 -.16453300E-01 - 0.27546667E-06 216122.00 - 1 0.00000000 0.00 - 2301.0000 -184218.83 1056.9923 -160.15416 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd11Mo9_s1(s) - 4 1 11.0 0.0 0.0 0.0 9.0 - 1993.0000 -359421.15 2683.0723 -501.16100 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru # - 4 1 0.0 0.0 1.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Rh # - 4 1 0.0 1.0 0.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Mo # - 4 1 0.0 0.0 0.0 0.0 1.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd # - 4 1 1.0 0.0 0.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc # - 4 1 0.0 0.0 0.0 1.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/Kaye-NobleMetals.dat b/data/Kaye-NobleMetals.dat deleted file mode 100644 index 922a1667..00000000 --- a/data/Kaye-NobleMetals.dat +++ /dev/null @@ -1,582 +0,0 @@ - System Pd-Ru-Tc-Mo - 4 9 5 4 4 4 4 4 4 4 2 8 - Pd Ru Tc - Mo - 106.42000000 101.07000000 98.00000000 - 95.96000000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - gas_ideal - IDMX - Mo - 4 2 0.0 0.0 0.0 1.0 - 5000.0000 634494.70 821.27396 -110.88600 0.13199500E-01 - -.81038333E-06 1103110.5 - 2 41776.100 99.00 -15257.400 0.50 - 5001.0000 562720.66 258.87138 -54.772416 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Mo2 - 4 2 0.0 0.0 0.0 2.0 - 3000.0000 901451.91 6.9170723 -37.271072 -.18200400E-03 - 0.00000000 122172.80 - 1 0.00000000 0.00 - 3001.0000 899976.77 15.402120 -38.335946 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc - 4 1 0.0 0.0 1.0 0.0 - 3500.0000 644325.98 -49.891077 -21.070000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru - 4 2 0.0 1.0 0.0 0.0 - 5000.0000 876243.52 -826.07042 52.257000 -.45360000E-02 - -.19000000E-07 -2374579.5 - 2 -66009.400 99.00 16512.400 0.50 - 5001.0000 613148.60 121.40013 -41.321236 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd - 4 3 1.0 0.0 0.0 0.0 - 600.00000 375373.62 -29.967147 -20.766000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2700.0000 3534124.4 -16654.356 1660.3600 -.18019600 - 0.71850333E-05 -39272362. - 2 -1058487.7 99.00 296522.96 0.50 - 2701.0000 333809.17 165.23210 -43.813628 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - FCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - HCPN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 3 - 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - LiqN - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd - 4 2 1.0 0.0 0.0 0.0 - 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru - 4 2 0.0 1.0 0.0 0.0 - 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - sigma - QKTO - Mo - 4 2 0.0 0.0 0.0 1.0 - 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc - 4 2 0.0 0.0 1.0 0.0 - 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 - 0.00000000 0.00000000 - 0 - Tc11Mo9_solid(s) - 4 2 0.0 0.0 11.0 9.0 - 1973.0000 -300893.63 3064.5099 -545.47800 0.31805000E-03 - -.77263333E-05 3103008.5 - 1 0.00000000 0.00 - 1974.0000 -530728.52 4499.9292 -723.08785 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru3Mo5_solid(s) - 4 2 0.0 3.0 0.0 5.0 - 2300.0000 -38204.412 1198.6730 -221.01310 0.12020000E-01 - -.50932167E-05 1274275.0 - 1 0.00000000 0.00 - 2301.0000 -220279.15 2098.3994 -326.89803 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd11Mo9_s1(s) - 4 1 11.0 0.0 0.0 9.0 - 1993.0000 -359421.15 2683.0723 -501.16100 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Mo # - 4 1 0.0 0.0 0.0 1.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd # - 4 1 1.0 0.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru # - 4 1 0.0 1.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc # - 4 1 0.0 0.0 1.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd # - 4 1 1.0 0.0 0.0 0.0 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/Kaye-ternaryMiscibility.dat b/data/Kaye-ternaryMiscibility.dat deleted file mode 100644 index f78da7d4..00000000 --- a/data/Kaye-ternaryMiscibility.dat +++ /dev/null @@ -1,273 +0,0 @@ - System Pd-Ru-Tc-Mo - 4 4 0 4 4 4 8 - Pd Ru Tc - Mo - 106.42000000 101.07000000 98.00000000 - 95.96000000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - BCCN - QKTO - Mo 0.000000 0.000000 - 4 2 0.00000 0.00000 0.00000 1.00000 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd 0.000000 0.000000 - 4 2 1.00000 0.00000 0.00000 0.00000 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc 0.000000 0.000000 - 4 2 0.00000 0.00000 1.00000 0.00000 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru 0.000000 0.000000 - 4 2 0.00000 1.00000 0.00000 0.00000 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo 0.000000 0.000000 - 4 2 0.00000 0.00000 0.00000 1.00000 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd 0.000000 0.000000 - 4 2 1.00000 0.00000 0.00000 0.00000 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc 0.000000 0.000000 - 4 2 0.00000 0.00000 1.00000 0.00000 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru 0.000000 0.000000 - 4 2 0.00000 1.00000 0.00000 0.00000 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - BCCN - QKTO - Mo 0.000000 0.000000 - 4 2 0.00000 0.00000 0.00000 1.00000 - 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 - -.85848330E-06 267034.99 - 1 0.00000000 0.00 - 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Pd 0.000000 0.000000 - 4 2 1.00000 0.00000 0.00000 0.00000 - 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 - 0.00000000 33773.999 - 1 0.00000000 0.00 - 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Tc 0.000000 0.000000 - 4 2 0.00000 0.00000 1.00000 0.00000 - 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 - 0.00000000 63608.501 - 1 0.00000000 0.00 - 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - Ru 0.000000 0.000000 - 4 2 0.00000 1.00000 0.00000 0.00000 - 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 - -.26691667E-06 -20303.500 - 1 0.00000000 0.00 - 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1.00000 1 - 2 - 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 2 - 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 3 - 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 - 0.00000000 0.00000000 0.00000000 - 0 - Mo_solid(s) # - 4 4 0.00000 0.00000 0.00000 1.00000 - 2000.0000 5109.6922 199.27485 -32.960411 0.30970809E-02 - -.73002732E-06 -107197.84 - 1 -2976.2322 99.00 - 2896.0000 0.15576128E+09 -195773.79 17529.768 -.46486387 - 0.00000000 -.44386744E+10 - 2 -37388859. 99.00 5756902.5 0.50 - 3300.0000 17383677. -1564.2452 60.460983 0.00000000 - 0.00000000 -.10814576E+10 - 2 -3127334.3 99.00 201770.07 0.50 - 3301.0000 -9454.4427 236.59736 -37.656000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc_solid(s) # - 4 2 0.00000 0.00000 1.00000 0.00000 - 2473.0000 -6858.7200 114.74119 -21.756800 -.41840000E-02 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2473.0000 -32446.930 276.42779 -42.450864 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru_solid(s) # - 4 3 0.00000 1.00000 0.00000 0.00000 - 1600.0000 -6623.8527 119.81896 -21.961816 -.24643760E-02 - -.18549067E-06 -22802.800 - 1 0.00000000 0.00 - 2523.0000 -2372.0461 74.124987 -15.560296 -.53869000E-02 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2523.0000 -36662.514 287.04947 -42.742593 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd_solid(s) # - 4 4 1.00000 0.00000 0.00000 0.00000 - 400.00000 -7417.9131 123.63416 -23.777672 -.36965640E-02 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1400.0000 -7570.8802 128.36701 -24.572632 -.26652080E-02 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 1825.0000 22409.703 -35.027276 -3.5187440 -.75981440E-02 - 0.00000000 -7121586.4 - 1 0.00000000 0.00 - 1825.0000 -18505.822 211.75857 -35.528396 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Pd(s) # - 4 1 1.00000 0.00000 0.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Ru(s) # - 4 1 0.00000 1.00000 0.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Tc(s) # - 4 1 0.00000 0.00000 1.00000 0.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Mo(s) # - 4 1 0.00000 0.00000 0.00000 1.00000 - 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/data/Liang-AlMg.dat b/data/Liang-AlMg.dat deleted file mode 100644 index e5566a26..00000000 --- a/data/Liang-AlMg.dat +++ /dev/null @@ -1,314 +0,0 @@ -# System Al-Mg - 2 7 4 2 4 2 16 2 2 7 - Al Mg - 26.982 24.305 -6 1 2 3 4 5 6 -6 1 2 3 4 5 6 -GAS -IDMX -AL - 1 2 1.0 0.0 - 4300.0 3.2394758E+05 -25.1480948 -20.859 4.5665E-05 -3.942E-09 -24275.5 - 6000.0 3.42017234E+05 -54.0526114 -17.7891 6.822E-05 -1.91111667E-08 -1.47822E+07 -AL2 - 1 2 2.0 0.0 - 900.0 4.96408232E+05 35.4797382 -41.6397 2.49636E-03 -4.90507333E-07 85390.3 - 6000.0 4.97613221E+05 17.3681302 -38.85476 -2.249805E-04 -9.49003167E-09 -5287.23 -MG - 1 3 0.0 1.0 - 2900.0 1.40825883E+05 -8.26178024 -20.96302 1.331861E-04 -1.51554617E-08 5221.91 - 5400.0 1.4195902E+05 20.1923537 -25.1271 2.179723E-03 -1.502275E-07 -3.744678E+06 - 6000.0 4.58455469E+05 -794.05688 70.54811 -0.010649025 1.716475E-07 -1.996814E+08 -MG2 - 1 1 0.0 2.0 - 6000.0 2.81408793E+05 -104.38489 -20.63169 -6.14869E-05 4.25457833E-09 -1.5673325E+05 -LIQUID -RKMP -AL+3 - 4 3 1.0 0.0 - 700.0 3029.403 125.230669 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 -1 7.9401E-20 7.0 - 933.6 -270.687 211.186077 -38.5844296 0.018531982 -5.764227E-06 74092.0 -1 7.9401E-20 7.0 - 6000.0 -795.709 177.409973 -31.748192 0.0 0.0 0.0 -0 -MG+2 - 4 2 0.0 1.0 - 923.0 -165.097 134.840945 -26.1849782 4.858E-04 -1.393669E-06 78950.0 -1 -8.0176E-20 7.0 - 6000.0 -5439.869 195.326385 -34.3088 0.0 0.0 0.0 -0 - 2 -1 2 3 - -12000.0 8.566 0.0 0.0 0.0 0.0 - 1894.0 -3.0 0.0 0.0 0.0 0.0 - 2000.0 0.0 0.0 0.0 0.0 0.0 -0 -A12_ALMG -SUBL -MG:AL:AL - 4 4 24.0 5.0 - 700.0 -1.353893E+05 3906.606383 -715.7376334 -0.042802888 -2.8032281E-05 2.172958E+06 -0 - 923.0 -2.1459146E+05 5969.536175 -1056.9512014 0.447196568 -1.45309793E-04 2.172958E+06 -0 - 933.6 -2.43405685E+05 6274.739515 -1097.5703104 0.444767568 -1.38341448E-04 1.778208E+06 -1 5.19096E+28 -9.0 - 6000.0 -2.43440317E+05 5449.980403 -933.500608 0.0 0.0 0.0 -1 -2.4431376E+29 -9.0 -MG:AL:MG - 4 4 12.0 17.0 - 700.0 46166.02 3949.313379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06 -0 - 923.0 6564.94 4980.778275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06 -0 - 933.6 -91403.425 6018.469631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05 -1 1.7649264E+29 -9.0 - 6000.0 -91420.741 5606.090075 -964.227904 0.0 0.0 0.0 -1 2.838096E+28 -9.0 -MG:MG:AL - 4 4 12.0 17.0 - 700.0 -2.9073858E+05 4036.632379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06 -0 - 923.0 -3.3033966E+05 5068.097275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06 -0 - 933.6 -4.28308025E+05 6105.788631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05 -1 1.7649264E+29 -9.0 - 6000.0 -4.28325341E+05 5693.409075 -964.227904 0.0 0.0 0.0 -1 2.838096E+28 -9.0 -MG:MG:MG - 4 2 0.0 29.0 - 923.0 -1.0918326E+05 4079.339375 -759.3643678 0.0140882 -4.0416401E-05 2.28955E+06 -0 - 6000.0 -2.76305765E+05 5849.518747 -994.9552 0.0 0.0 0.0 -1 3.0107568E+29 -9.0 -3 - 5.0000 12.0000 12.0000 -1 2 2 -MG -AL MG -AL MG -1 1 1 1 -1 1 2 2 -1 2 1 2 - 4 -1 2 4 5 1 - 1.131E+05 -14.5 0.0 0.0 0.0 0.0 - 4 -1 3 4 5 1 - 1.131E+05 -14.5 0.0 0.0 0.0 0.0 -0 -BCC_A2 -RKMPM -1.000000 0.400000 -AL - 16 3 1.0 0.0 - 700.0 2106.85 132.258542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 -0 - 933.6 -1193.24 218.21395 -38.5844296 0.018531982 -5.764227E-06 74092.0 -0 - 6000.0 -1194.683 183.848987 -31.748192 0.0 0.0 0.0 -1 -1.234264E+28 -9.0 - 0.0 0.0 -MG - 16 2 0.0 1.0 - 923.0 -5267.34 141.577875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 -0 - 3000.0 -11030.185 202.618543 -34.3088 0.0 0.0 0.0 -1 1.038192E+28 -9.0 - 0.0 0.0 -0 - 2 -1 2 3 - 4971.0 -3.5 0.0 0.0 0.0 0.0 - 900.0 0.423 0.0 0.0 0.0 0.0 - 950.0 0.0 0.0 0.0 0.0 0.0 -0 -FCC -SUBL -AL:AL:AL:AL - 1 1 1.0 0.0 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -AL:AL:AL:MG - 1 1 0.75 0.25 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -AL:AL:MG:AL - 1 1 0.75 0.25 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -AL:AL:MG:MG - 1 1 0.5 0.5 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -AL:MG:AL:AL - 1 1 0.75 0.25 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -AL:MG:AL:MG - 1 1 0.5 0.5 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -AL:MG:MG:AL - 1 1 0.5 0.5 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -AL:MG:MG:MG - 1 1 0.25 0.75 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -MG:AL:AL:AL - 1 1 0.75 0.25 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -MG:AL:AL:MG - 1 1 0.5 0.5 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -MG:AL:MG:AL - 1 1 0.5 0.5 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -MG:AL:MG:MG - 1 1 0.25 0.75 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -MG:MG:AL:AL - 1 1 0.5 0.5 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -MG:MG:AL:MG - 1 1 0.25 0.75 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -MG:MG:MG:AL - 1 1 0.25 0.75 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -MG:MG:MG:MG - 1 1 0.0 1.0 - 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 -4 - 0.2500 0.2500 0.2500 0.2500 -2 2 2 2 -AL MG -AL MG -AL MG -AL MG -1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 -1 1 1 1 2 2 2 2 1 1 1 1 2 2 2 2 -1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 -1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 -0 -FCC_A1 -RKMPM -0.333333 0.280000 -AL - 16 3 1.0 0.0 - 700.0 -7976.15 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 -0 - 933.6 -11276.24 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 -0 - 6000.0 -11277.683 188.661987 -31.748192 0.0 0.0 0.0 -1 -1.234264E+28 -9.0 - 0.0 0.0 -MG - 16 2 0.0 1.0 - 923.0 -5767.34 142.777875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 -0 - 3000.0 -11530.185 203.818543 -34.3088 0.0 0.0 0.0 -1 1.038192E+28 -9.0 - 0.0 0.0 -0 - 2 -1 2 3 - 4971.0 -3.5 0.0 0.0 0.0 0.0 - 900.0 0.423 0.0 0.0 0.0 0.0 - 950.0 0.0 0.0 0.0 0.0 0.0 -0 -HCP_A3 -RKMPM -0.333333 0.280000 -AL - 16 3 1.0 0.0 - 700.0 -2495.15 135.272542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 -0 - 933.6 -5795.24 221.22795 -38.5844296 0.018531982 -5.764227E-06 74092.0 -0 - 2900.0 -5796.683 186.862987 -31.748192 0.0 0.0 0.0 -1 -1.234264E+28 -9.0 - 0.0 0.0 -MG - 16 2 0.0 1.0 - 923.0 -8367.34 143.677875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 -0 - 6000.0 -14130.185 204.718543 -34.3088 0.0 0.0 0.0 -1 1.038192E+28 -9.0 - 0.0 0.0 -0 - 2 -1 2 3 - 1950.0 -2.0 0.0 0.0 0.0 0.0 - 1480.0 -2.08 0.0 0.0 0.0 0.0 - 3500.0 0.0 0.0 0.0 0.0 0.0 -0 -AL8FE5 - 4 3 13.0 0.0 - 700.0 27389.05 1719.361046 -316.7735688 -0.024500606 -1.1409632E-05 9.63196E+05 -0 - 933.6 -15512.12 2836.78135 -501.5975848 0.240915766 -7.4934951E-05 9.63196E+05 -0 - 6000.0 -15530.879 2390.036831 -412.726496 0.0 0.0 0.0 -1 -1.6045432E+29 -9.0 -ALMG_BETA - 4 4 140.0 89.0 - 700.0 -2.10752926E+06 31301.796755 -5741.8707238 -0.22061648 -2.46909501E-04 1.739943E+07 -0 - 923.0 -2.56954186E+06 43335.553875 -7732.2832038 2.63771368 -9.31028321E-04 1.739943E+07 -0 - 933.6 -3.082435065E+06 48768.173327 -8455.303344 2.59447748 -8.0699178E-04 1.037288E+07 -1 9.2399088E+29 -9.0 - 6000.0 -3.082637085E+06 43957.078507 -7498.23008 0.0 0.0 0.0 -1 -8.0397872E+29 -9.0 -ALMG_EPS - 4 4 30.0 23.0 - 700.0 -4.8429872E+05 7243.559885 -1333.2704266 -0.04536646 -5.8384307E-05 4.03861E+06 -0 - 923.0 -5.8330142E+05 9822.222125 -1759.7873866 0.56713286 -2.04981197E-04 4.03861E+06 -0 - 933.6 -7.15846855E+05 11226.157489 -1946.635288 0.55595946 -1.7292681E-04 2.22276E+06 -1 2.3878416E+29 -9.0 - 6000.0 -7.15890145E+05 10195.208599 -1741.54816 0.0 0.0 0.0 -1 -1.3149504E+29 -9.0 -ALMG_ZETA - 4 4 0.525 0.475 - 700.0 -8687.96525 136.115550175 -25.230643385 -7.5869255E-04 -1.122766375E-06 76399.55 -0 - 923.0 -10420.5125 181.242139375 -32.694690185 9.96004555E-03 -3.68821195E-06 76399.55 -0 - 933.6 -13157.863875 210.236456675 -36.55350554 9.72929055E-03 -3.026219175E-06 38898.3 -1 4.931412E+27 -9.0 - 6000.0 -13158.62145 192.1948511 -32.9644808 0.0 0.0 0.0 -1 -1.548474E+27 -9.0 -DIAMOND_A4 - 4 3 1.0 0.0 - 700.0 -7976.15 167.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 -0 - 933.6 -11276.24 253.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 -0 - 6000.0 -11277.683 218.661987 -31.748192 0.0 0.0 0.0 -1 -1.234264E+28 -9.0 -ORTHORHOMBIC_A20 - 4 3 1.0 0.0 - 700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 -0 - 933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 -0 - 6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0 -1 -1.234264E+28 -9.0 -TETRAGONAL_U - 4 3 1.0 0.0 - 700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 -0 - 933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 -0 - 6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0 -1 -1.234264E+28 -9.0 -################################################### - : Phase FCC Component AL:AL:AL:MG has zero datablock. - : Phase FCC Component AL:AL:MG:AL has zero datablock. - : Phase FCC Component AL:AL:MG:MG has zero datablock. - : Phase FCC Component AL:MG:AL:AL has zero datablock. - : Phase FCC Component AL:MG:AL:MG has zero datablock. - : Phase FCC Component AL:MG:MG:AL has zero datablock. - : Phase FCC Component AL:MG:MG:MG has zero datablock. - : Phase FCC Component MG:AL:AL:MG has zero datablock. - : Phase FCC Component MG:AL:MG:AL has zero datablock. - : Phase FCC Component MG:AL:MG:MG has zero datablock. - : Phase FCC Component MG:MG:AL:MG has zero datablock. diff --git a/data/Pham-CsI.dat b/data/Pham-CsI.dat deleted file mode 100644 index 9e5ee920..00000000 --- a/data/Pham-CsI.dat +++ /dev/null @@ -1,211 +0,0 @@ - System Cs-I - 2 2 6 3 7 - Cs I - 132.90545190 126.90447000 - 6 1 2 3 4 5 6 - 6 1 2 3 4 5 6 - gas_ideal - IDMX - I - 4 4 0.0 1.0 - 900.00000 100565.72 -41.566018 -20.786110 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2400.0000 100490.77 -40.089122 -21.022930 0.28892195E-03 - -.59225700E-07 4271.7805 - 1 0.00000000 0.00 - 6000.0000 96391.689 -37.680537 -21.000830 -.43309630E-03 - 0.15565595E-07 2477618.5 - 1 0.00000000 0.00 - 6001.0000 95900.641 -24.802041 -22.698172 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - I2 - 4 4 0.0 2.0 - 2000.0000 50783.802 -4.9855286 -38.145940 0.58930500E-03 - -.19614317E-06 45464.010 - 1 0.00000000 0.00 - 4000.0000 31804.691 32.349577 -41.673390 -.16815440E-02 - 0.15357532E-06 8481775.0 - 1 0.00000000 0.00 - 6000.0000 -34016.105 280.93855 -72.420070 0.45741580E-02 - -.81041917E-07 34270380. - 1 0.00000000 0.00 - 6001.0000 83480.287 -54.957870 -33.131318 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Cs - 4 5 1.0 0.0 - 1600.0000 70221.186 -34.943261 -21.012250 0.23869595E-03 - -.41704567E-07 4922.4480 - 1 0.00000000 0.00 - 3400.0000 65030.962 16.037320 -28.236640 0.41988735E-02 - -.42277100E-06 522968.50 - 1 0.00000000 0.00 - 5300.0000 366608.61 -1031.6439 100.10230 -.20285495E-01 - 0.46132900E-06 -.13338130E+09 - 1 0.00000000 0.00 - 6000.0000 21277.425 -330.32731 20.431070 -.12545005E-01 - 0.33277983E-06 0.13752290E+09 - 1 0.00000000 0.00 - 6001.0000 -51139.046 240.10702 -50.588385 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Cs2 - 4 6 2.0 0.0 - 700.00000 100114.05 -81.875233 -29.192100 -.15842410E-01 - 0.44110350E-05 -87527.950 - 1 0.00000000 0.00 - 1700.0000 76365.616 232.86867 -76.742260 0.26454175E-01 - -.26421833E-05 2135020.0 - 1 0.00000000 0.00 - 3000.0000 250375.53 -857.02087 68.806630 -.28077265E-01 - 0.12232853E-05 -37126965. - 1 0.00000000 0.00 - 4900.0000 -161131.90 641.49282 -115.76580 0.84194450E-02 - -.11690215E-06 0.13370865E+09 - 1 0.00000000 0.00 - 6000.0000 -155428.03 692.77374 -122.88900 0.10697520E-01 - -.21101800E-06 0.11397085E+09 - 1 0.00000000 0.00 - 6001.0000 123343.71 -69.252609 -33.766934 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - CsI - 4 3 1.0 1.0 - 3000.0000 -163820.67 -20.551265 -37.991460 0.59672250E-04 - -.89742100E-07 25948.660 - 1 0.00000000 0.00 - 6000.0000 -4035.6905 -602.01486 33.608600 -.14046280E-01 - 0.42432033E-06 -66242550. - 1 0.00000000 0.00 - 6001.0000 -187250.70 58.705746 -46.973710 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Cs2I2 - 4 2 2.0 2.0 - 6000.0000 -478961.30 125.91263 -83.143280 -.31923535E-06 - 0.13437272E-10 20737.120 - 1 0.00000000 0.00 - 6001.0000 -478947.36 125.90750 -83.143056 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - LIQUID - RKMP - CS - 4 3 1.0 0.0 - 301.59000 -15282.820 429.96979 -90.521258 0.20294220 - -.12790767E-03 245245.00 - 1 0.00000000 0.00 - 6000.0000 -11462.820 211.75996 -46.727330 0.20432690E-01 - -.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - 9000.0000 -2796432.8 6175.7115 -681.69185 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - CSI - 4 4 1.0 1.0 - 301.59000 -333009.48 230.67513 -65.198018 0.14121565 - -.12790767E-03 -454110.50 - 1 0.00000000 0.00 - 386.70000 -329189.48 12.465302 -21.404090 -.41293860E-01 - -.40748460E-05 -517827.50 - 1 0.78016000E+22 -9.00 - 6000.0000 -348966.50 426.23571 -87.063180 0.20432690E-01 - -.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - 9000.0000 -3133937.5 6390.1889 -722.02787 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - I2 - 4 2 0.0 2.0 - 386.70000 29025.879 -437.59554 50.646480 -.12345310 - 0.00000000 -1398711.0 - 1 0.00000000 0.00 - 1600.0000 -10528.157 389.94528 -80.671700 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - 2 - 1 2 2 - 23480.000 -11.000000 0.00000000 0.00000000 0.00000000 - 0.00000000 - -4930.0000 6.6600000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 2 - 2 3 2 - -47000.000 36.570000 0.00000000 0.00000000 0.00000000 - 0.00000000 - -4250.0000 13.540000 0.00000000 0.00000000 0.00000000 - 0.00000000 - 0 - I2_s(s) - 4 2 0.0 2.0 - 386.70000 13508.679 -397.46831 50.646480 -.12345310 - 0.00000000 -1398711.0 - 1 0.00000000 0.00 - 6000.0000 -26045.357 430.07251 -80.671700 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Cs_bcc_a2(s) - 4 3 1.0 0.0 - 301.59000 -17373.819 436.89978 -90.521258 0.20294220 - -.12790767E-03 245245.00 - 1 0.00000000 0.00 - 6000.0000 -13553.818 218.68995 -46.727330 0.20432690E-01 - -.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - 6001.0000 -2798522.9 6182.6401 -681.69170 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - CsI_csi_b2(s) - 4 4 1.0 1.0 - 301.59000 -358719.48 259.26513 -65.198018 0.14121565 - -.12790767E-03 -454110.50 - 1 0.00000000 0.00 - 386.70000 -354899.48 41.055299 -21.404090 -.41293860E-01 - -.40748460E-05 -517827.50 - 1 0.78016000E+22 -9.00 - 6000.0000 -374676.50 454.82571 -87.063180 0.20432690E-01 - -.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - 6001.0000 -3159645.6 6418.7759 -722.02755 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - CsI3_csi3(s) - 4 4 1.0 3.0 - 301.59000 -359009.80 -134.92318 -14.551538 0.17762550E-01 - -.12790767E-03 -1852821.5 - 1 0.00000000 0.00 - 386.70000 -355189.80 -353.13301 29.242390 -.16474696 - -.40748460E-05 -1916538.5 - 1 0.78016000E+22 -9.00 - 6000.0000 -414520.85 888.17822 -167.73488 0.20432690E-01 - -.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - 6001.0000 -3199489.9 6852.1284 -802.69925 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - CsI4_csi4(s) - 4 4 1.0 4.0 - 301.59000 -356054.46 -331.32984 10.771702 -.43964000E-01 - -.12790767E-03 -2552177.0 - 1 0.00000000 0.00 - 386.70000 -352234.46 -549.53967 54.565630 -.22647351 - -.40748460E-05 -2615894.0 - 1 0.78016000E+22 -9.00 - 6000.0000 -431342.53 1105.5420 -208.07073 0.20432690E-01 - -.40748460E-05 181528.00 - 1 0.78016000E+22 -9.00 - 6001.0000 -3216311.6 7069.4921 -843.03510 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - Cs # - 4 1 1.0 0.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 - I # - 4 1 0.0 1.0 - 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 - 0.00000000 0.00000000 - 1 0.00000000 0.00 diff --git a/test/daily/TestThermo01.F90 b/test/daily/TestThermo01.F90 index 4ba19043..7f2280ed 100644 --- a/test/daily/TestThermo01.F90 +++ b/test/daily/TestThermo01.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database - ! 23/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo03.F90 b/test/daily/TestThermo03.F90 index f50ce859..a55b5d02 100644 --- a/test/daily/TestThermo03.F90 +++ b/test/daily/TestThermo03.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo04.F90 b/test/daily/TestThermo04.F90 index 489be24a..f81a861d 100644 --- a/test/daily/TestThermo04.F90 +++ b/test/daily/TestThermo04.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo05.F90 b/test/daily/TestThermo05.F90 index 9857c562..1c9ac84a 100644 --- a/test/daily/TestThermo05.F90 +++ b/test/daily/TestThermo05.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo06.F90 b/test/daily/TestThermo06.F90 index c4f3c3b6..cf3d3a83 100644 --- a/test/daily/TestThermo06.F90 +++ b/test/daily/TestThermo06.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 05/07/2018 B.W.N. Fitzpatrick Modified purpose of code (to see if unspecified mass exists gracefully) - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo07.F90 b/test/daily/TestThermo07.F90 index 86ed8a01..8e789c6b 100644 --- a/test/daily/TestThermo07.F90 +++ b/test/daily/TestThermo07.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo08.F90 b/test/daily/TestThermo08.F90 index 323cab92..44838867 100644 --- a/test/daily/TestThermo08.F90 +++ b/test/daily/TestThermo08.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo09.F90 b/test/daily/TestThermo09.F90 index 9241bf6e..91975bf9 100644 --- a/test/daily/TestThermo09.F90 +++ b/test/daily/TestThermo09.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo10.F90 b/test/daily/TestThermo10.F90 index 8241d20a..62d32350 100644 --- a/test/daily/TestThermo10.F90 +++ b/test/daily/TestThermo10.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 28/11/2018 M. Poschmann Created new test with C-O database - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo11.F90 b/test/daily/TestThermo11.F90 index 0c2035fb..de8d3ba1 100644 --- a/test/daily/TestThermo11.F90 +++ b/test/daily/TestThermo11.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo12.F90 b/test/daily/TestThermo12.F90 index bd5a0ebd..1ca9a515 100644 --- a/test/daily/TestThermo12.F90 +++ b/test/daily/TestThermo12.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo13.F90 b/test/daily/TestThermo13.F90 index 347145fd..0fe9818e 100644 --- a/test/daily/TestThermo13.F90 +++ b/test/daily/TestThermo13.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 02/07/2012 M.H.A. Piro Original code ! 11/07/2018 B.W.N. Fitzpatrick Changed to a C-O database - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo14.F90 b/test/daily/TestThermo14.F90 index 41c90a12..f4a77706 100644 --- a/test/daily/TestThermo14.F90 +++ b/test/daily/TestThermo14.F90 @@ -15,7 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 02/15/2019 M. Poschmann Original - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo30.F90 b/test/daily/TestThermo30.F90 index ecb5e9a0..187d96a4 100644 --- a/test/daily/TestThermo30.F90 +++ b/test/daily/TestThermo30.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 31/08/2018 B.W.N. Fitzpatrick Change system to fictive RKMP model - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo31.F90 b/test/daily/TestThermo31.F90 index f8025a59..6bf75f44 100644 --- a/test/daily/TestThermo31.F90 +++ b/test/daily/TestThermo31.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Change to a fictive database - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo32.F90 b/test/daily/TestThermo32.F90 index 03def2dc..f83aa3c4 100644 --- a/test/daily/TestThermo32.F90 +++ b/test/daily/TestThermo32.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use a fictive system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo33.F90 b/test/daily/TestThermo33.F90 index 565d61d6..37426c9f 100644 --- a/test/daily/TestThermo33.F90 +++ b/test/daily/TestThermo33.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use a fictive system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo40.F90 b/test/daily/TestThermo40.F90 index 20eef065..a1597414 100644 --- a/test/daily/TestThermo40.F90 +++ b/test/daily/TestThermo40.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo40 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo41.F90 b/test/daily/TestThermo41.F90 index 989f4f55..23b5b27e 100644 --- a/test/daily/TestThermo41.F90 +++ b/test/daily/TestThermo41.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo41 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo42.F90 b/test/daily/TestThermo42.F90 index f88ccb82..d9f229bc 100644 --- a/test/daily/TestThermo42.F90 +++ b/test/daily/TestThermo42.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo42 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: diff --git a/test/daily/TestThermo43.F90 b/test/daily/TestThermo43.F90 index f45d778f..01fac0e1 100644 --- a/test/daily/TestThermo43.F90 +++ b/test/daily/TestThermo43.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo43 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo44.F90 b/test/daily/TestThermo44.F90 index f9e8bc43..453b8c4d 100644 --- a/test/daily/TestThermo44.F90 +++ b/test/daily/TestThermo44.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo44 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo45.F90 b/test/daily/TestThermo45.F90 index c4600d45..6529d2b9 100644 --- a/test/daily/TestThermo45.F90 +++ b/test/daily/TestThermo45.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo45 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo46.F90 b/test/daily/TestThermo46.F90 index 47023408..ed9be1c5 100644 --- a/test/daily/TestThermo46.F90 +++ b/test/daily/TestThermo46.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! Purpose: ! ======== !> \details The purpose of this application test is to ensure that Thermochimica computes the correct @@ -38,7 +38,7 @@ program TestThermo46 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo47.F90 b/test/daily/TestThermo47.F90 index ee4fae34..6b11a025 100644 --- a/test/daily/TestThermo47.F90 +++ b/test/daily/TestThermo47.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo47 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo48.F90 b/test/daily/TestThermo48.F90 index de43320a..f6a8ff3c 100644 --- a/test/daily/TestThermo48.F90 +++ b/test/daily/TestThermo48.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo48 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo49.F90 b/test/daily/TestThermo49.F90 index adbc69da..be903621 100644 --- a/test/daily/TestThermo49.F90 +++ b/test/daily/TestThermo49.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo49 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo50.F90 b/test/daily/TestThermo50.F90 index 9d2ce474..57fc2fe4 100644 --- a/test/daily/TestThermo50.F90 +++ b/test/daily/TestThermo50.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo50 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo51.F90 b/test/daily/TestThermo51.F90 index f6d02806..da3b2312 100644 --- a/test/daily/TestThermo51.F90 +++ b/test/daily/TestThermo51.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo51 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo52.F90 b/test/daily/TestThermo52.F90 index bc0542e8..9353c789 100644 --- a/test/daily/TestThermo52.F90 +++ b/test/daily/TestThermo52.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo52 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo53.F90 b/test/daily/TestThermo53.F90 index 8a00976a..f9247a4a 100644 --- a/test/daily/TestThermo53.F90 +++ b/test/daily/TestThermo53.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo53 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo54.F90 b/test/daily/TestThermo54.F90 index 7dc3e399..9b6fc159 100644 --- a/test/daily/TestThermo54.F90 +++ b/test/daily/TestThermo54.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 08/31/2018 B.W.N. Fitzpatrick Modification to use Kaye's Pd-Ru-Tc-Mo system - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo54 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-NobleMetals.dat' + cThermoFileName = DATA_DIRECTORY // 'NobleMetals-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo56.F90 b/test/daily/TestThermo56.F90 index 3432212f..a7c6a147 100644 --- a/test/daily/TestThermo56.F90 +++ b/test/daily/TestThermo56.F90 @@ -14,8 +14,8 @@ ! ========== ! Date Programmer Description of change ! ---- ---------- --------------------- - ! 06/30/2020 M. Poschmann Original code - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 06/30/2020 M. Poschmann Original code + ! 06/05/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -42,7 +42,7 @@ program TestThermo56 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kang-CuFeC.dat' + cThermoFileName = DATA_DIRECTORY // 'CuFeC-Kang.dat' ! Specify values: dTemperature = 1400D0 diff --git a/test/daily/TestThermo57.F90 b/test/daily/TestThermo57.F90 index 1b2d28f8..37c9ea91 100644 --- a/test/daily/TestThermo57.F90 +++ b/test/daily/TestThermo57.F90 @@ -15,7 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo58.F90 b/test/daily/TestThermo58.F90 index 35d86e79..b8ae2993 100644 --- a/test/daily/TestThermo58.F90 +++ b/test/daily/TestThermo58.F90 @@ -15,7 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo59.F90 b/test/daily/TestThermo59.F90 index 5e96af68..071f512e 100644 --- a/test/daily/TestThermo59.F90 +++ b/test/daily/TestThermo59.F90 @@ -15,7 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo60.F90 b/test/daily/TestThermo60.F90 index b7fdaafd..9a436322 100644 --- a/test/daily/TestThermo60.F90 +++ b/test/daily/TestThermo60.F90 @@ -15,7 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 08/10/2020 M. Poschmann Original code - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo61.F90 b/test/daily/TestThermo61.F90 index 87d68df0..b0f22ec0 100644 --- a/test/daily/TestThermo61.F90 +++ b/test/daily/TestThermo61.F90 @@ -15,7 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 24/06/2021 M. Poschmann Original code - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo65.F90 b/test/daily/TestThermo65.F90 index cb269f02..24552318 100644 --- a/test/daily/TestThermo65.F90 +++ b/test/daily/TestThermo65.F90 @@ -15,7 +15,7 @@ ! Date Programmer Description of change ! ---- ---------- --------------------- ! 10/01/2021 M. Poschmann Original code - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 05/06/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== @@ -39,7 +39,7 @@ program TestThermo65 cInputUnitTemperature = 'K' cInputUnitPressure = 'atm' cInputUnitMass = 'moles' - cThermoFileName = DATA_DIRECTORY // 'Kaye-ternaryMiscibility.dat' + cThermoFileName = DATA_DIRECTORY // 'ternaryMiscibility-Kaye.dat' ! Specify values: dPressure = 1D0 diff --git a/test/daily/TestThermo72.F90 b/test/daily/TestThermo72.F90 index 31daf947..ce2f44c8 100644 --- a/test/daily/TestThermo72.F90 +++ b/test/daily/TestThermo72.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 01/10/2022 B.A.T. Breeden Modification to use Dupin's Zirc Data base with SUBI - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo73.F90 b/test/daily/TestThermo73.F90 index ad8ae08f..e5c9aa0d 100644 --- a/test/daily/TestThermo73.F90 +++ b/test/daily/TestThermo73.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 01/10/2022 B.A.T. Breeden Modification to use Dupin's Zirc Data base with SUBI - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo74.F90 b/test/daily/TestThermo74.F90 index 1b73d65f..11c3082a 100644 --- a/test/daily/TestThermo74.F90 +++ b/test/daily/TestThermo74.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 01/10/2022 B.A.T. Breeden Modification to use Dupin's Zirc Data base with SUBI - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo75.F90 b/test/daily/TestThermo75.F90 index bd2801c2..60ceba66 100644 --- a/test/daily/TestThermo75.F90 +++ b/test/daily/TestThermo75.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 02/24/2022 B.A.T. Breeden SUBI Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo76.F90 b/test/daily/TestThermo76.F90 index 0d0f0569..9e4cdb23 100644 --- a/test/daily/TestThermo76.F90 +++ b/test/daily/TestThermo76.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 02/24/2022 B.A.T. Breeden SUBI Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo80.F90 b/test/daily/TestThermo80.F90 index 8f5e867a..43a6b9e5 100644 --- a/test/daily/TestThermo80.F90 +++ b/test/daily/TestThermo80.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo81.F90 b/test/daily/TestThermo81.F90 index d6022f80..4011797c 100644 --- a/test/daily/TestThermo81.F90 +++ b/test/daily/TestThermo81.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo82.F90 b/test/daily/TestThermo82.F90 index f258a566..5cf4e783 100644 --- a/test/daily/TestThermo82.F90 +++ b/test/daily/TestThermo82.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo83.F90 b/test/daily/TestThermo83.F90 index 84f9c888..eeb6dbbb 100644 --- a/test/daily/TestThermo83.F90 +++ b/test/daily/TestThermo83.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo84.F90 b/test/daily/TestThermo84.F90 index 74b408e8..05297423 100644 --- a/test/daily/TestThermo84.F90 +++ b/test/daily/TestThermo84.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo85.F90 b/test/daily/TestThermo85.F90 index ab2340c9..60680c76 100644 --- a/test/daily/TestThermo85.F90 +++ b/test/daily/TestThermo85.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/04/2022 M. Poschmann SUBM Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo86.F90 b/test/daily/TestThermo86.F90 index dcb606ed..3f3aa34f 100644 --- a/test/daily/TestThermo86.F90 +++ b/test/daily/TestThermo86.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/08/2022 M. Poschmann SUBM Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo87.F90 b/test/daily/TestThermo87.F90 index 37e696f1..8a2f75cb 100644 --- a/test/daily/TestThermo87.F90 +++ b/test/daily/TestThermo87.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/08/2022 M. Poschmann SUBM Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo88.F90 b/test/daily/TestThermo88.F90 index 6e7ab06b..79e4f40c 100644 --- a/test/daily/TestThermo88.F90 +++ b/test/daily/TestThermo88.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/11/2022 M. Poschmann SUBM Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo89.F90 b/test/daily/TestThermo89.F90 index 49d823ab..de32342d 100644 --- a/test/daily/TestThermo89.F90 +++ b/test/daily/TestThermo89.F90 @@ -16,7 +16,7 @@ ! ---- ---------- --------------------- ! 05/14/2013 M.H.A. Piro Original code ! 11/11/2022 M. Poschmann SUBM Test Case - ! 17/04/2024 A.E.F. Fitzsimmons Naming convention change + ! 04/17/2024 A.E.F. Fitzsimmons Naming convention change ! ! Purpose: ! ======== diff --git a/test/daily/TestThermo90.F90 b/test/daily/TestThermo90.F90 new file mode 100644 index 00000000..95e077f9 --- /dev/null +++ b/test/daily/TestThermo90.F90 @@ -0,0 +1,86 @@ + + !------------------------------------------------------------------------------------------------------------- + ! + !> \file TestThermo89.F90 + !> \brief SUBM worst case scenario. + !> \author M.H.A. Piro, M. Poschmann + ! + ! DISCLAIMER + ! ========== + ! All of the programming herein is original unless otherwise specified. Details of contributions to the + ! programming are given below. + ! + ! Revisions: + ! ========== + ! Date Programmer Description of change + ! ---- ---------- --------------------- + ! 05/14/2013 M.H.A. Piro Original code + ! 11/11/2022 M. Poschmann SUBM Test Case + ! 04/17/2024 A.E.F Fitzsimmons CsI data bug test + ! 05/06/2024 A.E.F Fitzsimmons Naming convention update + ! + ! Purpose: + ! ======== + !> \details The purpose of this application test is to ensure that Thermochimica computes the correct + !! results of CsI at low pressure. This test is consistent with the test in the tutorial manual. + ! + !------------------------------------------------------------------------------------------------------------- + +program TestThermo90 + + USE ModuleThermoIO + USE ModuleThermo + + implicit none + + real(8) :: gibbscheck + logical :: s1pass + + + ! Specify units: + cInputUnitTemperature = 'C' + cInputUnitPressure = 'atm' + cInputUnitMass = 'moles' + cThermoFileName = DATA_DIRECTORY // 'CsI-Pham.dat' + + ! Specify values: + dTemperature = 400 + dPressure = 1D-5 + + dElementMass(53) = 1D0 ! I + dElementMass(55) = 1D0 ! cs + + + gibbscheck = -4.41869D05 + + ! Parse the ChemSage data-file: + call ParseCSDataFile(cThermoFileName) + + ! Call Thermochimica: + call Thermochimica + + ! Check results: + s1pass = .FALSE. + + ! Check results: + if (INFOThermo == 0) then + if ((DABS((dGibbsEnergySys - (gibbscheck))/(gibbscheck)) < 1D-3)) then + s1pass = .TRUE. + end if + end if + + if (s1pass) then + ! The test passed: + print *, 'TestThermo90: PASS' + ! Reset Thermochimica: + call ResetThermo + call EXIT(0) + else + ! The test failed. + print *, 'TestThermo90: FAIL <---' + ! Reset Thermochimica: + call ResetThermo + call EXIT(1) + end if + +end program TestThermo90 From 91c6bb4df0ceeb8ff20f18227ea1ee5eb86136b9 Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Mon, 6 May 2024 10:08:51 -0400 Subject: [PATCH 10/13] Name change request, date update --- .gitignore | 1 - data/AlMg-Liang.dat | 314 ++++++++++ data/CsI-Pham.dat | 211 +++++++ data/CuFeC-Kang.dat | 491 ++++++++++++++++ data/MoPdRuRhTc-Kaye.dat | 960 +++++++++++++++++++++++++++++++ data/NobleMetals-Kaye.dat | 582 +++++++++++++++++++ data/ZrH-Dupin.dat | 354 ++++++++++++ data/ternaryMiscibility-Kaye.dat | 273 +++++++++ 8 files changed, 3185 insertions(+), 1 deletion(-) create mode 100644 data/AlMg-Liang.dat create mode 100644 data/CsI-Pham.dat create mode 100644 data/CuFeC-Kang.dat create mode 100644 data/MoPdRuRhTc-Kaye.dat create mode 100644 data/NobleMetals-Kaye.dat create mode 100644 data/ZrH-Dupin.dat create mode 100644 data/ternaryMiscibility-Kaye.dat diff --git a/.gitignore b/.gitignore index 68c27d3c..d7910509 100644 --- a/.gitignore +++ b/.gitignore @@ -30,6 +30,5 @@ test/doc/ # ignore vscode cache .vscode/ # some of these will occasionally require manual override -data/ python/ private_tests diff --git a/data/AlMg-Liang.dat b/data/AlMg-Liang.dat new file mode 100644 index 00000000..e5566a26 --- /dev/null +++ b/data/AlMg-Liang.dat @@ -0,0 +1,314 @@ +# System Al-Mg + 2 7 4 2 4 2 16 2 2 7 + Al Mg + 26.982 24.305 +6 1 2 3 4 5 6 +6 1 2 3 4 5 6 +GAS +IDMX +AL + 1 2 1.0 0.0 + 4300.0 3.2394758E+05 -25.1480948 -20.859 4.5665E-05 -3.942E-09 -24275.5 + 6000.0 3.42017234E+05 -54.0526114 -17.7891 6.822E-05 -1.91111667E-08 -1.47822E+07 +AL2 + 1 2 2.0 0.0 + 900.0 4.96408232E+05 35.4797382 -41.6397 2.49636E-03 -4.90507333E-07 85390.3 + 6000.0 4.97613221E+05 17.3681302 -38.85476 -2.249805E-04 -9.49003167E-09 -5287.23 +MG + 1 3 0.0 1.0 + 2900.0 1.40825883E+05 -8.26178024 -20.96302 1.331861E-04 -1.51554617E-08 5221.91 + 5400.0 1.4195902E+05 20.1923537 -25.1271 2.179723E-03 -1.502275E-07 -3.744678E+06 + 6000.0 4.58455469E+05 -794.05688 70.54811 -0.010649025 1.716475E-07 -1.996814E+08 +MG2 + 1 1 0.0 2.0 + 6000.0 2.81408793E+05 -104.38489 -20.63169 -6.14869E-05 4.25457833E-09 -1.5673325E+05 +LIQUID +RKMP +AL+3 + 4 3 1.0 0.0 + 700.0 3029.403 125.230669 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +1 7.9401E-20 7.0 + 933.6 -270.687 211.186077 -38.5844296 0.018531982 -5.764227E-06 74092.0 +1 7.9401E-20 7.0 + 6000.0 -795.709 177.409973 -31.748192 0.0 0.0 0.0 +0 +MG+2 + 4 2 0.0 1.0 + 923.0 -165.097 134.840945 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +1 -8.0176E-20 7.0 + 6000.0 -5439.869 195.326385 -34.3088 0.0 0.0 0.0 +0 + 2 +1 2 3 + -12000.0 8.566 0.0 0.0 0.0 0.0 + 1894.0 -3.0 0.0 0.0 0.0 0.0 + 2000.0 0.0 0.0 0.0 0.0 0.0 +0 +A12_ALMG +SUBL +MG:AL:AL + 4 4 24.0 5.0 + 700.0 -1.353893E+05 3906.606383 -715.7376334 -0.042802888 -2.8032281E-05 2.172958E+06 +0 + 923.0 -2.1459146E+05 5969.536175 -1056.9512014 0.447196568 -1.45309793E-04 2.172958E+06 +0 + 933.6 -2.43405685E+05 6274.739515 -1097.5703104 0.444767568 -1.38341448E-04 1.778208E+06 +1 5.19096E+28 -9.0 + 6000.0 -2.43440317E+05 5449.980403 -933.500608 0.0 0.0 0.0 +1 -2.4431376E+29 -9.0 +MG:AL:MG + 4 4 12.0 17.0 + 700.0 46166.02 3949.313379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06 +0 + 923.0 6564.94 4980.778275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06 +0 + 933.6 -91403.425 6018.469631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05 +1 1.7649264E+29 -9.0 + 6000.0 -91420.741 5606.090075 -964.227904 0.0 0.0 0.0 +1 2.838096E+28 -9.0 +MG:MG:AL + 4 4 12.0 17.0 + 700.0 -2.9073858E+05 4036.632379 -737.5510006 -0.014357344 -3.4224341E-05 2.231254E+06 +0 + 923.0 -3.3033966E+05 5068.097275 -908.1577846 0.230642384 -9.2863097E-05 2.231254E+06 +0 + 933.6 -4.28308025E+05 6105.788631 -1046.2627552 0.222383784 -6.9170724E-05 8.89104E+05 +1 1.7649264E+29 -9.0 + 6000.0 -4.28325341E+05 5693.409075 -964.227904 0.0 0.0 0.0 +1 2.838096E+28 -9.0 +MG:MG:MG + 4 2 0.0 29.0 + 923.0 -1.0918326E+05 4079.339375 -759.3643678 0.0140882 -4.0416401E-05 2.28955E+06 +0 + 6000.0 -2.76305765E+05 5849.518747 -994.9552 0.0 0.0 0.0 +1 3.0107568E+29 -9.0 +3 + 5.0000 12.0000 12.0000 +1 2 2 +MG +AL MG +AL MG +1 1 1 1 +1 1 2 2 +1 2 1 2 + 4 +1 2 4 5 1 + 1.131E+05 -14.5 0.0 0.0 0.0 0.0 + 4 +1 3 4 5 1 + 1.131E+05 -14.5 0.0 0.0 0.0 0.0 +0 +BCC_A2 +RKMPM +1.000000 0.400000 +AL + 16 3 1.0 0.0 + 700.0 2106.85 132.258542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -1193.24 218.21395 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 -1194.683 183.848987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 + 0.0 0.0 +MG + 16 2 0.0 1.0 + 923.0 -5267.34 141.577875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +0 + 3000.0 -11030.185 202.618543 -34.3088 0.0 0.0 0.0 +1 1.038192E+28 -9.0 + 0.0 0.0 +0 + 2 +1 2 3 + 4971.0 -3.5 0.0 0.0 0.0 0.0 + 900.0 0.423 0.0 0.0 0.0 0.0 + 950.0 0.0 0.0 0.0 0.0 0.0 +0 +FCC +SUBL +AL:AL:AL:AL + 1 1 1.0 0.0 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:AL:AL:MG + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:AL:MG:AL + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:AL:MG:MG + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:AL:AL + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:AL:MG + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:MG:AL + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +AL:MG:MG:MG + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:AL:AL + 1 1 0.75 0.25 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:AL:MG + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:MG:AL + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:AL:MG:MG + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:AL:AL + 1 1 0.5 0.5 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:AL:MG + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:MG:AL + 1 1 0.25 0.75 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +MG:MG:MG:MG + 1 1 0.0 1.0 + 6000.0 0.0 0.0 0.0 0.0 0.0 0.0 +4 + 0.2500 0.2500 0.2500 0.2500 +2 2 2 2 +AL MG +AL MG +AL MG +AL MG +1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 +1 1 1 1 2 2 2 2 1 1 1 1 2 2 2 2 +1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 +1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 +0 +FCC_A1 +RKMPM +0.333333 0.280000 +AL + 16 3 1.0 0.0 + 700.0 -7976.15 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -11276.24 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 -11277.683 188.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 + 0.0 0.0 +MG + 16 2 0.0 1.0 + 923.0 -5767.34 142.777875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +0 + 3000.0 -11530.185 203.818543 -34.3088 0.0 0.0 0.0 +1 1.038192E+28 -9.0 + 0.0 0.0 +0 + 2 +1 2 3 + 4971.0 -3.5 0.0 0.0 0.0 0.0 + 900.0 0.423 0.0 0.0 0.0 0.0 + 950.0 0.0 0.0 0.0 0.0 0.0 +0 +HCP_A3 +RKMPM +0.333333 0.280000 +AL + 16 3 1.0 0.0 + 700.0 -2495.15 135.272542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -5795.24 221.22795 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 2900.0 -5796.683 186.862987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 + 0.0 0.0 +MG + 16 2 0.0 1.0 + 923.0 -8367.34 143.677875 -26.1849782 4.858E-04 -1.393669E-06 78950.0 +0 + 6000.0 -14130.185 204.718543 -34.3088 0.0 0.0 0.0 +1 1.038192E+28 -9.0 + 0.0 0.0 +0 + 2 +1 2 3 + 1950.0 -2.0 0.0 0.0 0.0 0.0 + 1480.0 -2.08 0.0 0.0 0.0 0.0 + 3500.0 0.0 0.0 0.0 0.0 0.0 +0 +AL8FE5 + 4 3 13.0 0.0 + 700.0 27389.05 1719.361046 -316.7735688 -0.024500606 -1.1409632E-05 9.63196E+05 +0 + 933.6 -15512.12 2836.78135 -501.5975848 0.240915766 -7.4934951E-05 9.63196E+05 +0 + 6000.0 -15530.879 2390.036831 -412.726496 0.0 0.0 0.0 +1 -1.6045432E+29 -9.0 +ALMG_BETA + 4 4 140.0 89.0 + 700.0 -2.10752926E+06 31301.796755 -5741.8707238 -0.22061648 -2.46909501E-04 1.739943E+07 +0 + 923.0 -2.56954186E+06 43335.553875 -7732.2832038 2.63771368 -9.31028321E-04 1.739943E+07 +0 + 933.6 -3.082435065E+06 48768.173327 -8455.303344 2.59447748 -8.0699178E-04 1.037288E+07 +1 9.2399088E+29 -9.0 + 6000.0 -3.082637085E+06 43957.078507 -7498.23008 0.0 0.0 0.0 +1 -8.0397872E+29 -9.0 +ALMG_EPS + 4 4 30.0 23.0 + 700.0 -4.8429872E+05 7243.559885 -1333.2704266 -0.04536646 -5.8384307E-05 4.03861E+06 +0 + 923.0 -5.8330142E+05 9822.222125 -1759.7873866 0.56713286 -2.04981197E-04 4.03861E+06 +0 + 933.6 -7.15846855E+05 11226.157489 -1946.635288 0.55595946 -1.7292681E-04 2.22276E+06 +1 2.3878416E+29 -9.0 + 6000.0 -7.15890145E+05 10195.208599 -1741.54816 0.0 0.0 0.0 +1 -1.3149504E+29 -9.0 +ALMG_ZETA + 4 4 0.525 0.475 + 700.0 -8687.96525 136.115550175 -25.230643385 -7.5869255E-04 -1.122766375E-06 76399.55 +0 + 923.0 -10420.5125 181.242139375 -32.694690185 9.96004555E-03 -3.68821195E-06 76399.55 +0 + 933.6 -13157.863875 210.236456675 -36.55350554 9.72929055E-03 -3.026219175E-06 38898.3 +1 4.931412E+27 -9.0 + 6000.0 -13158.62145 192.1948511 -32.9644808 0.0 0.0 0.0 +1 -1.548474E+27 -9.0 +DIAMOND_A4 + 4 3 1.0 0.0 + 700.0 -7976.15 167.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 -11276.24 253.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 -11277.683 218.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 +ORTHORHOMBIC_A20 + 4 3 1.0 0.0 + 700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 +TETRAGONAL_U + 4 3 1.0 0.0 + 700.0 7023.85 137.071542 -24.3671976 -1.884662E-03 -8.77664E-07 74092.0 +0 + 933.6 3723.76 223.02695 -38.5844296 0.018531982 -5.764227E-06 74092.0 +0 + 6000.0 3722.317 188.661987 -31.748192 0.0 0.0 0.0 +1 -1.234264E+28 -9.0 +################################################### + : Phase FCC Component AL:AL:AL:MG has zero datablock. + : Phase FCC Component AL:AL:MG:AL has zero datablock. + : Phase FCC Component AL:AL:MG:MG has zero datablock. + : Phase FCC Component AL:MG:AL:AL has zero datablock. + : Phase FCC Component AL:MG:AL:MG has zero datablock. + : Phase FCC Component AL:MG:MG:AL has zero datablock. + : Phase FCC Component AL:MG:MG:MG has zero datablock. + : Phase FCC Component MG:AL:AL:MG has zero datablock. + : Phase FCC Component MG:AL:MG:AL has zero datablock. + : Phase FCC Component MG:AL:MG:MG has zero datablock. + : Phase FCC Component MG:MG:AL:MG has zero datablock. diff --git a/data/CsI-Pham.dat b/data/CsI-Pham.dat new file mode 100644 index 00000000..9e5ee920 --- /dev/null +++ b/data/CsI-Pham.dat @@ -0,0 +1,211 @@ + System Cs-I + 2 2 6 3 7 + Cs I + 132.90545190 126.90447000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + I + 4 4 0.0 1.0 + 900.00000 100565.72 -41.566018 -20.786110 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2400.0000 100490.77 -40.089122 -21.022930 0.28892195E-03 + -.59225700E-07 4271.7805 + 1 0.00000000 0.00 + 6000.0000 96391.689 -37.680537 -21.000830 -.43309630E-03 + 0.15565595E-07 2477618.5 + 1 0.00000000 0.00 + 6001.0000 95900.641 -24.802041 -22.698172 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + I2 + 4 4 0.0 2.0 + 2000.0000 50783.802 -4.9855286 -38.145940 0.58930500E-03 + -.19614317E-06 45464.010 + 1 0.00000000 0.00 + 4000.0000 31804.691 32.349577 -41.673390 -.16815440E-02 + 0.15357532E-06 8481775.0 + 1 0.00000000 0.00 + 6000.0000 -34016.105 280.93855 -72.420070 0.45741580E-02 + -.81041917E-07 34270380. + 1 0.00000000 0.00 + 6001.0000 83480.287 -54.957870 -33.131318 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs + 4 5 1.0 0.0 + 1600.0000 70221.186 -34.943261 -21.012250 0.23869595E-03 + -.41704567E-07 4922.4480 + 1 0.00000000 0.00 + 3400.0000 65030.962 16.037320 -28.236640 0.41988735E-02 + -.42277100E-06 522968.50 + 1 0.00000000 0.00 + 5300.0000 366608.61 -1031.6439 100.10230 -.20285495E-01 + 0.46132900E-06 -.13338130E+09 + 1 0.00000000 0.00 + 6000.0000 21277.425 -330.32731 20.431070 -.12545005E-01 + 0.33277983E-06 0.13752290E+09 + 1 0.00000000 0.00 + 6001.0000 -51139.046 240.10702 -50.588385 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs2 + 4 6 2.0 0.0 + 700.00000 100114.05 -81.875233 -29.192100 -.15842410E-01 + 0.44110350E-05 -87527.950 + 1 0.00000000 0.00 + 1700.0000 76365.616 232.86867 -76.742260 0.26454175E-01 + -.26421833E-05 2135020.0 + 1 0.00000000 0.00 + 3000.0000 250375.53 -857.02087 68.806630 -.28077265E-01 + 0.12232853E-05 -37126965. + 1 0.00000000 0.00 + 4900.0000 -161131.90 641.49282 -115.76580 0.84194450E-02 + -.11690215E-06 0.13370865E+09 + 1 0.00000000 0.00 + 6000.0000 -155428.03 692.77374 -122.88900 0.10697520E-01 + -.21101800E-06 0.11397085E+09 + 1 0.00000000 0.00 + 6001.0000 123343.71 -69.252609 -33.766934 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI + 4 3 1.0 1.0 + 3000.0000 -163820.67 -20.551265 -37.991460 0.59672250E-04 + -.89742100E-07 25948.660 + 1 0.00000000 0.00 + 6000.0000 -4035.6905 -602.01486 33.608600 -.14046280E-01 + 0.42432033E-06 -66242550. + 1 0.00000000 0.00 + 6001.0000 -187250.70 58.705746 -46.973710 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs2I2 + 4 2 2.0 2.0 + 6000.0000 -478961.30 125.91263 -83.143280 -.31923535E-06 + 0.13437272E-10 20737.120 + 1 0.00000000 0.00 + 6001.0000 -478947.36 125.90750 -83.143056 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + LIQUID + RKMP + CS + 4 3 1.0 0.0 + 301.59000 -15282.820 429.96979 -90.521258 0.20294220 + -.12790767E-03 245245.00 + 1 0.00000000 0.00 + 6000.0000 -11462.820 211.75996 -46.727330 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 9000.0000 -2796432.8 6175.7115 -681.69185 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CSI + 4 4 1.0 1.0 + 301.59000 -333009.48 230.67513 -65.198018 0.14121565 + -.12790767E-03 -454110.50 + 1 0.00000000 0.00 + 386.70000 -329189.48 12.465302 -21.404090 -.41293860E-01 + -.40748460E-05 -517827.50 + 1 0.78016000E+22 -9.00 + 6000.0000 -348966.50 426.23571 -87.063180 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 9000.0000 -3133937.5 6390.1889 -722.02787 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + I2 + 4 2 0.0 2.0 + 386.70000 29025.879 -437.59554 50.646480 -.12345310 + 0.00000000 -1398711.0 + 1 0.00000000 0.00 + 1600.0000 -10528.157 389.94528 -80.671700 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2 + 1 2 2 + 23480.000 -11.000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -4930.0000 6.6600000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 2 + 2 3 2 + -47000.000 36.570000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -4250.0000 13.540000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + I2_s(s) + 4 2 0.0 2.0 + 386.70000 13508.679 -397.46831 50.646480 -.12345310 + 0.00000000 -1398711.0 + 1 0.00000000 0.00 + 6000.0000 -26045.357 430.07251 -80.671700 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs_bcc_a2(s) + 4 3 1.0 0.0 + 301.59000 -17373.819 436.89978 -90.521258 0.20294220 + -.12790767E-03 245245.00 + 1 0.00000000 0.00 + 6000.0000 -13553.818 218.68995 -46.727330 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -2798522.9 6182.6401 -681.69170 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI_csi_b2(s) + 4 4 1.0 1.0 + 301.59000 -358719.48 259.26513 -65.198018 0.14121565 + -.12790767E-03 -454110.50 + 1 0.00000000 0.00 + 386.70000 -354899.48 41.055299 -21.404090 -.41293860E-01 + -.40748460E-05 -517827.50 + 1 0.78016000E+22 -9.00 + 6000.0000 -374676.50 454.82571 -87.063180 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -3159645.6 6418.7759 -722.02755 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI3_csi3(s) + 4 4 1.0 3.0 + 301.59000 -359009.80 -134.92318 -14.551538 0.17762550E-01 + -.12790767E-03 -1852821.5 + 1 0.00000000 0.00 + 386.70000 -355189.80 -353.13301 29.242390 -.16474696 + -.40748460E-05 -1916538.5 + 1 0.78016000E+22 -9.00 + 6000.0000 -414520.85 888.17822 -167.73488 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -3199489.9 6852.1284 -802.69925 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + CsI4_csi4(s) + 4 4 1.0 4.0 + 301.59000 -356054.46 -331.32984 10.771702 -.43964000E-01 + -.12790767E-03 -2552177.0 + 1 0.00000000 0.00 + 386.70000 -352234.46 -549.53967 54.565630 -.22647351 + -.40748460E-05 -2615894.0 + 1 0.78016000E+22 -9.00 + 6000.0000 -431342.53 1105.5420 -208.07073 0.20432690E-01 + -.40748460E-05 181528.00 + 1 0.78016000E+22 -9.00 + 6001.0000 -3216311.6 7069.4921 -843.03510 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cs # + 4 1 1.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + I # + 4 1 0.0 1.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/CuFeC-Kang.dat b/data/CuFeC-Kang.dat new file mode 100644 index 00000000..f82a9791 --- /dev/null +++ b/data/CuFeC-Kang.dat @@ -0,0 +1,491 @@ + System Cu-Fe-C + 3 7 0 6 6 4 4 4 4 4 + Cu Fe C + 63.54600000 55.84500000 12.01070000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + Liquid + SUBG + 2.40000 + 3 4 + C + 4 1 0.0 0.0 1.0 + 6000.0000 100000.56 146.10000 -24.300000 -.47230000E-03 + 0.00000000 2562600.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + Fe + 4 2 0.0 1.0 0.0 + 1811.0000 13265.870 117.57557 -23.514300 -.43975200E-02 + -.58927000E-07 77359.000 + 1 -.36751551E-20 7.00 + 6000.0000 -10838.837 291.30200 -46.000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + Cu + 4 2 1.0 0.0 0.0 + 1358.0200 5194.3820 120.97516 -24.112392 -.26568400E-02 + 0.12922300E-06 52478.000 + 1 -.58393200E-20 7.00 + 3200.0000 -46.930439 173.88373 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + 3 1 + C Fe Cu + Va + 1.00000 1.00000 1.00000 + 1 2 2 + 1.00000 + 1 + 1 2 3 + 1 1 1 + 1 1 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 2 2 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 3 3 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 1 2 4 4 6.0000000 3.0000000 4.0000000 4.0000000 + 3 + G 1 2 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 -30459.520 3.1380000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 2 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 -1129.6800 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 32635.200 -4.6024000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 2 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 12552.000 -1.2552000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 1 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 2719.6000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 3556.4000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 2 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 3 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 1 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 2 0 -16317.600 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + Liquid + SUBG + 2.40000 + 3 4 + C + 4 1 0.0 0.0 1.0 + 6000.0000 100000.56 146.10000 -24.300000 -.47230000E-03 + 0.00000000 2562600.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + Fe + 4 2 0.0 1.0 0.0 + 1811.0000 13265.870 117.57557 -23.514300 -.43975200E-02 + -.58927000E-07 77359.000 + 1 -.36751551E-20 7.00 + 6000.0000 -10838.837 291.30200 -46.000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + Cu + 4 2 1.0 0.0 0.0 + 1358.0200 5194.3820 120.97516 -24.112392 -.26568400E-02 + 0.12922300E-06 52478.000 + 1 -.58393200E-20 7.00 + 3200.0000 -46.930439 173.88373 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1.00000 0.000000 0.000000 0.000000 + 3 1 + C Fe Cu + Va + 1.00000 1.00000 1.00000 + 1 2 2 + 1.00000 + 1 + 1 2 3 + 1 1 1 + 1 1 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 2 2 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 3 3 4 4 6.0000000 6.0000000 6.0000000 6.0000000 + 1 2 4 4 6.0000000 3.0000000 4.0000000 4.0000000 + 3 + G 1 2 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 -30459.520 3.1380000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 2 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 -1129.6800 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 32635.200 -4.6024000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 2 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 12552.000 -1.2552000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 1 0 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 2719.6000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 1 0 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0 0 3556.4000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 2 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 3 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 2 3 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 1 0 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + G 1 3 4 4 0 0 1 0 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 0.00000000 0.00 0.00000000 0.00 0.00000000 0.00 + 2 0 -16317.600 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + FCC_A1 + SUBLM + 0.333333 0.280000 + Fe + 16 2 0.0 1.0 0.0 + 1811.0000 -236.70000 132.41600 -24.664300 -.37575200E-02 + -.58927000E-07 77359.001 + 1 0.00000000 0.00 + 6000.0000 -27098.266 300.25256 -46.000001 0.00000000 + 0.00000000 0.00000000 + 1 0.27885400E+32 -9.00 + -201.000 -2.10000 + Cu + 16 2 1.0 0.0 0.0 + 1358.0200 -7770.4580 130.48540 -24.112392 -.26568400E-02 + 0.12922300E-06 52478.000 + 1 0.00000000 0.00 + 6000.0000 -13542.330 183.80420 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.36464300E+30 -9.00 + 0.000000 0.000000 + FeC + 16 2 0.0 1.0 1.0 + 1811.0000 59601.944 287.26898 -48.964300 -.42298200E-02 + -.58927000E-07 2639959.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 6000.0000 32740.378 455.10554 -70.300001 -.47230000E-03 + 0.00000000 2562600.0 + 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.27885400E+32 -9.00 + 0.000000 0.000000 + CuC + 16 2 1.0 0.0 1.0 + 1358.0200 101861.24 301.21540 -48.412392 -.31291400E-02 + 0.12922300E-06 2615078.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 6000.0000 96089.369 354.53420 -55.680000 -.47230000E-03 + 0.00000000 2562600.0 + 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.36464300E+30 -9.00 + 0.000000 0.000000 + 2 + 1.00000 1.00000 + 2 2 + Fe Cu + Va C + 1 2 1 2 + 1 1 2 2 + 0 + 3 + 1 2 3 3 + 35564.000 -2.6359200 0.00000000 0.00000000 0.00000000 + 0.00000000 + -1882.8000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 251.04000 6.0668000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 3 + 1 3 4 1 + -34671.000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + FCC_A1 + SUBLM + 0.333333 0.280000 + Fe + 16 2 0.0 1.0 0.0 + 1811.0000 -236.70000 132.41600 -24.664300 -.37575200E-02 + -.58927000E-07 77359.001 + 1 0.00000000 0.00 + 6000.0000 -27098.266 300.25256 -46.000001 0.00000000 + 0.00000000 0.00000000 + 1 0.27885400E+32 -9.00 + -201.000 -2.10000 + Cu + 16 2 1.0 0.0 0.0 + 1358.0200 -7770.4580 130.48540 -24.112392 -.26568400E-02 + 0.12922300E-06 52478.000 + 1 0.00000000 0.00 + 6000.0000 -13542.330 183.80420 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.36464300E+30 -9.00 + 0.000000 0.000000 + FeC + 16 2 0.0 1.0 1.0 + 1811.0000 59601.944 287.26898 -48.964300 -.42298200E-02 + -.58927000E-07 2639959.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 6000.0000 32740.378 455.10554 -70.300001 -.47230000E-03 + 0.00000000 2562600.0 + 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.27885400E+32 -9.00 + 0.000000 0.000000 + CuC + 16 2 1.0 0.0 1.0 + 1358.0200 101861.24 301.21540 -48.412392 -.31291400E-02 + 0.12922300E-06 2615078.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 6000.0000 96089.369 354.53420 -55.680000 -.47230000E-03 + 0.00000000 2562600.0 + 3 -.26430000E+09 -2.00 0.12000000E+11 -3.00 0.36464300E+30 -9.00 + 0.000000 0.000000 + 2 + 1.00000 1.00000 + 2 2 + Fe Cu + Va C + 1 2 1 2 + 1 1 2 2 + 0 + 3 + 1 2 3 3 + 35564.000 -2.6359200 0.00000000 0.00000000 0.00000000 + 0.00000000 + -1882.8000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 251.04000 6.0668000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 3 + 1 3 4 1 + -34671.000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + BCC_A2 + SUBLM + 1.00000 0.400000 + Fe + 16 2 0.0 1.0 0.0 + 1811.0000 1225.7000 124.13400 -23.514300 -.43975200E-02 + -.58927000E-07 77359.001 + 1 0.00000000 0.00 + 6000.0000 -25383.581 299.31254 -46.000001 0.00000000 + 0.00000000 0.00000000 + 1 0.22960300E+32 -9.00 + 1043.00 2.22000 + FeC3 + 16 2 0.0 1.0 3.0 + 1811.0000 271170.73 711.99107 -96.414300 -.58144200E-02 + -.58927000E-07 7765159.0 + 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 + 6000.0000 244561.45 887.16962 -118.90000 -.14169000E-02 + 0.00000000 7687800.0 + 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.22960300E+32 -9.00 + 0.000000 0.000000 + Cu + 16 2 1.0 0.0 0.0 + 1357.7700 -3753.4580 129.23023 -24.112392 -.26568400E-02 + 0.12923300E-06 52478.000 + 1 0.00000000 0.00 + 6000.0000 -9525.0769 182.54888 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.36416700E+30 -9.00 + 0.000000 0.000000 + CuC3 + 16 2 1.0 0.0 3.0 + 1358.0200 67124.360 642.67540 -97.012392 -.40737400E-02 + 0.12922300E-06 7740278.0 + 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 + 6000.0000 61352.487 695.99419 -104.28000 -.14169000E-02 + 0.00000000 7687800.0 + 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.36464300E+30 -9.00 + 0.000000 0.000000 + 2 + 1.00000 3.00000 + 2 2 + Fe Cu + Va C + 1 1 2 2 + 1 2 1 2 + 3 + 1 2 3 1 + -41.400000 0.00000000 + 0 + 3 + 1 2 3 3 + 36149.760 -2.7196000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -1673.6000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 292.88000 4.6024000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 3 + 1 3 4 1 + 0.00000000 -190.00000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + BCC_A2 + SUBLM + 1.00000 0.400000 + Fe + 16 2 0.0 1.0 0.0 + 1811.0000 1225.7000 124.13400 -23.514300 -.43975200E-02 + -.58927000E-07 77359.001 + 1 0.00000000 0.00 + 6000.0000 -25383.581 299.31254 -46.000001 0.00000000 + 0.00000000 0.00000000 + 1 0.22960300E+32 -9.00 + 1043.00 2.22000 + FeC3 + 16 2 0.0 1.0 3.0 + 1811.0000 271170.73 711.99107 -96.414300 -.58144200E-02 + -.58927000E-07 7765159.0 + 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 + 6000.0000 244561.45 887.16962 -118.90000 -.14169000E-02 + 0.00000000 7687800.0 + 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.22960300E+32 -9.00 + 0.000000 0.000000 + Cu + 16 2 1.0 0.0 0.0 + 1357.7700 -3753.4580 129.23023 -24.112392 -.26568400E-02 + 0.12923300E-06 52478.000 + 1 0.00000000 0.00 + 6000.0000 -9525.0769 182.54888 -31.380000 0.00000000 + 0.00000000 0.00000000 + 1 0.36416700E+30 -9.00 + 0.000000 0.000000 + CuC3 + 16 2 1.0 0.0 3.0 + 1358.0200 67124.360 642.67540 -97.012392 -.40737400E-02 + 0.12922300E-06 7740278.0 + 2 -.79290000E+09 -2.00 0.36000000E+11 -3.00 + 6000.0000 61352.487 695.99419 -104.28000 -.14169000E-02 + 0.00000000 7687800.0 + 3 -.79290000E+09 -2.00 0.36000000E+11 -3.00 0.36464300E+30 -9.00 + 0.000000 0.000000 + 2 + 1.00000 3.00000 + 2 2 + Fe Cu + Va C + 1 1 2 2 + 1 2 1 2 + 3 + 1 2 3 1 + -41.400000 0.00000000 + 0 + 3 + 1 2 3 3 + 36149.760 -2.7196000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -1673.6000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 292.88000 4.6024000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 3 + 1 3 4 1 + 0.00000000 -190.00000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + C_GRAPHITE(s) + 4 2 0.0 0.0 1.0 + 6000.0000 -17368.441 170.73000 -24.300000 -.47230000E-03 + 0.00000000 2562600.0 + 2 -.26430000E+09 -2.00 0.12000000E+11 -3.00 + 6001.0000 -32728.027 218.65585 -29.832464 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Fe # + 4 1 0.0 1.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Cu # + 4 1 1.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + C # + 4 1 0.0 0.0 1.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/MoPdRuRhTc-Kaye.dat b/data/MoPdRuRhTc-Kaye.dat new file mode 100644 index 00000000..ee5e0961 --- /dev/null +++ b/data/MoPdRuRhTc-Kaye.dat @@ -0,0 +1,960 @@ + System Pd-Rh-Ru-Tc-Mo + 5 11 6 5 5 2 2 5 5 5 5 5 5 10 + Pd Rh Ru + Tc Mo + 106.42000000 102.90550000 101.07000000 + 98.00000000 95.96000000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 5000.0000 634494.70 821.27396 -110.88600 0.13199500E-01 + -.81038333E-06 1103110.5 + 2 41776.100 99.00 -15257.400 0.50 + 5001.0000 562720.66 258.87138 -54.772416 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo2 + 4 2 0.0 0.0 0.0 0.0 2.0 + 3000.0000 901451.91 6.9170723 -37.271072 -.18200400E-03 + 0.00000000 122172.80 + 1 0.00000000 0.00 + 3001.0000 899976.77 15.402120 -38.335946 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc + 4 1 0.0 0.0 0.0 1.0 0.0 + 3500.0000 644325.98 -49.891077 -21.070000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 5000.0000 876243.52 -826.07042 52.257000 -.45360000E-02 + -.19000000E-07 -2374579.5 + 2 -66009.400 99.00 16512.400 0.50 + 5001.0000 613148.60 121.40013 -41.321236 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 5000.0000 458735.61 912.46468 -121.36800 0.10779500E-01 + -.43931667E-06 700813.50 + 2 38248.400 99.00 -14274.400 0.50 + 5001.0000 506059.51 87.210489 -36.596490 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd + 4 3 1.0 0.0 0.0 0.0 0.0 + 600.00000 375373.62 -29.967147 -20.766000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2700.0000 3534124.4 -16654.356 1660.3600 -.18019600 + 0.71850333E-05 -39272362. + 2 -1058487.7 99.00 296522.96 0.50 + 2701.0000 333809.17 165.23210 -43.813628 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 -6666.5077 111.57525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -26596.921 261.13363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 110113.60 -65.004001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -199401.50 99.419999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 21247.000 -2.7400000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 2 2199.0000 0.55999999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 -9562.8002 16.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -53477.068 21.738000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -197300.00 100.00000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 -6666.5077 111.57525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -26596.921 261.13363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 110113.60 -65.004001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -199401.50 99.419999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 21247.000 -2.7400000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 2 2199.0000 0.55999999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 -9562.8002 16.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -53477.068 21.738000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -197300.00 100.00000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + sigma + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + sigma + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 237.49222 115.96525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -19692.921 265.52363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 22507.430 -5.4799999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -41776.920 -7.6700000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -19730.000 10.000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 4 5 1 1 1 -47999.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 237.49222 115.96525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -19692.921 265.52363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 22507.430 -5.4799999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -41776.920 -7.6700000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -19730.000 10.000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 4 5 1 1 1 -47999.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 -6008.5077 112.20525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -25938.921 261.76363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 -8453.1519 -5.4949999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -60006.501 25.872000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 -28250.000 21.280000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 2 1 -111959.00 28.940000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -26440.000 10.445000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -89730.001 10.000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -89999.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 -6008.5077 112.20525 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -25938.921 261.76363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 -8453.1519 -5.4949999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -60006.501 25.872000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20920.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 -28250.000 21.280000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 2 1 -111959.00 28.940000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -26440.000 10.445000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 5 1 1 1 -89730.001 10.000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -89999.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + LiqN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 19901.492 99.695248 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -28.920920 249.25363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 -60261.039 18.390000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -84654.629 44.139999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 3 -27.780000 0.22000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20027.000 -2.7400000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 2 -2260.0000 0.55999999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 293000.00 -113.54000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 2 1 -131000.00 43.750000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -35739.320 16.369000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 5 1 2 1 -8999.9999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -52499.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + LiqN + QKTO + Mo + 4 2 0.0 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Rh + 4 2 0.0 1.0 0.0 0.0 0.0 + 3000.0000 19901.492 99.695248 -20.811000 -.67000001E-02 + 0.37798333E-06 -16971.000 + 1 0.00000000 0.00 + 3970.0000 -28.920920 249.25363 -40.747000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 1 -60261.039 18.390000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 2 -84654.629 44.139999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 5 1 3 -27.780000 0.22000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 1 20027.000 -2.7400000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 5 1 2 -2260.0000 0.55999999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 1 1 293000.00 -113.54000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 3 5 2 1 -131000.00 43.750000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 4 5 1 1 -35739.320 16.369000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 5 1 2 1 -8999.9999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 2 4 5 1 1 1 -52499.999 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + Tc11Mo9_solid(s) + 4 2 0.0 0.0 0.0 11.0 9.0 + 1973.0000 -300893.63 3064.5099 -545.47800 0.31805000E-03 + -.77263333E-05 3103008.5 + 1 0.00000000 0.00 + 1974.0000 -530728.52 4499.9292 -723.08785 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru3Mo5_solid(s) + 4 2 0.0 0.0 3.0 0.0 5.0 + 2300.0000 -38204.412 1198.6730 -221.01310 0.12020000E-01 + -.50932167E-05 1274275.0 + 1 0.00000000 0.00 + 2301.0000 -220279.15 2098.3994 -326.89803 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + RhMo_morh(s) + 4 2 0.0 1.0 0.0 0.0 1.0 + 1280.0000 -43609.333 298.04552 -51.672000 -.30533000E-02 + -.48050000E-06 250064.00 + 1 0.00000000 0.00 + 1281.0000 -51861.135 387.48397 -63.906701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Rh3Mo_morh3(s) + 4 2 0.0 3.0 0.0 0.0 1.0 + 2300.0000 -110963.15 543.94448 -93.294000 -.16453300E-01 + 0.27546667E-06 216122.00 + 1 0.00000000 0.00 + 2301.0000 -184218.83 1056.9923 -160.15416 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd11Mo9_s1(s) + 4 1 11.0 0.0 0.0 0.0 9.0 + 1993.0000 -359421.15 2683.0723 -501.16100 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru # + 4 1 0.0 0.0 1.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Rh # + 4 1 0.0 1.0 0.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo # + 4 1 0.0 0.0 0.0 0.0 1.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd # + 4 1 1.0 0.0 0.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc # + 4 1 0.0 0.0 0.0 1.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/NobleMetals-Kaye.dat b/data/NobleMetals-Kaye.dat new file mode 100644 index 00000000..922a1667 --- /dev/null +++ b/data/NobleMetals-Kaye.dat @@ -0,0 +1,582 @@ + System Pd-Ru-Tc-Mo + 4 9 5 4 4 4 4 4 4 4 2 8 + Pd Ru Tc + Mo + 106.42000000 101.07000000 98.00000000 + 95.96000000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + Mo + 4 2 0.0 0.0 0.0 1.0 + 5000.0000 634494.70 821.27396 -110.88600 0.13199500E-01 + -.81038333E-06 1103110.5 + 2 41776.100 99.00 -15257.400 0.50 + 5001.0000 562720.66 258.87138 -54.772416 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo2 + 4 2 0.0 0.0 0.0 2.0 + 3000.0000 901451.91 6.9170723 -37.271072 -.18200400E-03 + 0.00000000 122172.80 + 1 0.00000000 0.00 + 3001.0000 899976.77 15.402120 -38.335946 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc + 4 1 0.0 0.0 1.0 0.0 + 3500.0000 644325.98 -49.891077 -21.070000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru + 4 2 0.0 1.0 0.0 0.0 + 5000.0000 876243.52 -826.07042 52.257000 -.45360000E-02 + -.19000000E-07 -2374579.5 + 2 -66009.400 99.00 16512.400 0.50 + 5001.0000 613148.60 121.40013 -41.321236 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd + 4 3 1.0 0.0 0.0 0.0 + 600.00000 375373.62 -29.967147 -20.766000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2700.0000 3534124.4 -16654.356 1660.3600 -.18019600 + 0.71850333E-05 -39272362. + 2 -1058487.7 99.00 296522.96 0.50 + 2701.0000 333809.17 165.23210 -43.813628 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + FCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 4486.1753 179.77632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -55055.002 398.37429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -7930.4632 131.80919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -32367.274 262.41150 -41.341709 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -4656.0185 132.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -65448.400 358.32754 -51.150127 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 10878.211 115.61391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -36622.180 337.79030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 71076.499 -50.589999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -100416.80 27.840000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 15000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -500.00001 12.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -5049.0349 17.590000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -115507.00 8.9999999 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + HCPN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 836.17546 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -58705.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 -3750.4635 137.66919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -28187.251 268.27142 -41.341701 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 -7946.0186 132.02064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -68738.482 357.76771 -51.150145 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 -6691.7892 121.47391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -54192.181 343.65030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 11387.000 -16.810000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 656.46002 -53.330000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 59649.999 -20.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 27437.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 -5962.7000 -12.920000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 2 4295.9998 27.130000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 78173.998 -50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 -169180.00 80.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 -1524.8180 14.933000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 -15000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 3 + 1 2 4 2 1 1 -130000.00 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + LiqN + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 30689.175 164.84632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28852.003 383.44429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd + 4 2 1.0 0.0 0.0 0.0 + 3000.0000 8549.5366 122.78919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0000 -15887.262 253.39146 -41.341705 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 25343.982 118.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -35448.368 344.32747 -51.150120 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru + 4 2 0.0 1.0 0.0 0.0 + 3000.0000 31897.211 106.67391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 4423.0000 -15603.180 328.85030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 366904.60 -193.12000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -478772.99 216.85000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -4904.0999 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 21680.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 -46276.998 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 26370.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 2 1 -62169.002 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 187564.00 -63.660999 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 2 1 -62169.282 6.6400001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + sigma + QKTO + Mo + 4 2 0.0 0.0 0.0 1.0 + 3000.0000 31121.015 179.45952 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 4919.0000 -28420.163 398.05749 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc + 4 2 0.0 0.0 1.0 0.0 + 4538.0000 5343.9820 132.08064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0000 -55448.527 357.82780 -51.150155 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 -28106.000 -10.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 -150380.00 50.000001 0.00000000 0.00000000 + 0.00000000 0.00000000 + 0 + Tc11Mo9_solid(s) + 4 2 0.0 0.0 11.0 9.0 + 1973.0000 -300893.63 3064.5099 -545.47800 0.31805000E-03 + -.77263333E-05 3103008.5 + 1 0.00000000 0.00 + 1974.0000 -530728.52 4499.9292 -723.08785 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru3Mo5_solid(s) + 4 2 0.0 3.0 0.0 5.0 + 2300.0000 -38204.412 1198.6730 -221.01310 0.12020000E-01 + -.50932167E-05 1274275.0 + 1 0.00000000 0.00 + 2301.0000 -220279.15 2098.3994 -326.89803 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd11Mo9_s1(s) + 4 1 11.0 0.0 0.0 9.0 + 1993.0000 -359421.15 2683.0723 -501.16100 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo # + 4 1 0.0 0.0 0.0 1.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd # + 4 1 1.0 0.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru # + 4 1 0.0 1.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc # + 4 1 0.0 0.0 1.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd # + 4 1 1.0 0.0 0.0 0.0 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/ZrH-Dupin.dat b/data/ZrH-Dupin.dat new file mode 100644 index 00000000..d5f7e2e8 --- /dev/null +++ b/data/ZrH-Dupin.dat @@ -0,0 +1,354 @@ + System Zr-H + 2 7 5 2 2 2 2 2 2 11 + Zr H + 91.22400000 1.00794000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + gas_ideal + IDMX + H + 4 1 0.0 1.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H2 + 4 4 0.0 2.0 + 1000.0000 -9522.9741 78.527388 -31.357070 0.27589925E-02 + -.74639067E-06 56582.300 + 1 0.00000000 0.00 + 2100.0000 180.10866 -15.612826 -17.848570 -.58416800E-02 + 0.31461867E-06 -1280036.0 + 1 0.00000000 0.00 + 6000.0000 -18840.166 92.312025 -32.050820 -.10728235E-02 + 0.11428178E-07 3561002.5 + 1 0.00000000 0.00 + 6001.0000 -45213.865 179.58187 -42.258382 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr + 4 1 1.0 0.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr2 + 4 1 2.0 0.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + HZr + 4 1 1.0 1.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + BCC_A2 + SUBLM + 1.00000 0.400000 + ZR:H + 16 4 1.0 3.0 + 1000.0000 22740.944 243.44013 -71.197405 -.23942125E-03 + -.11195860E-05 119844.45 + 1 0.00000000 0.00 + 2100.0000 37295.568 102.22981 -50.934655 -.13140430E-01 + 0.47192800E-06 -1885083.0 + 1 0.00000000 0.00 + 2128.0000 8765.1559 264.11709 -72.238030 -.59871453E-02 + 0.17142267E-07 5376474.8 + 1 0.00000000 0.00 + 6000.0000 -9493.1693 401.19219 -90.220230 -.16092353E-02 + 0.17142267E-07 5341503.8 + 1 -.13428960E+32 -9.00 + 0.000000 0.000000 + ZR:VA + 16 2 1.0 0.0 + 2128.0000 -525.53900 124.94570 -25.607406 -.34008400E-03 + -.97290000E-08 25233.000 + 1 -.76143000E-10 4.00 + 6000.0000 -30705.956 264.28418 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.12760580E+33 -9.00 + 0.000000 0.000000 + 2 + 1.00000 3.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + 3 + 1 2 3 2 + -474971.00 359.00000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -267893.00 200.00000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + ZR2H + SUBL + ZR:H + 4 4 2.0 1.0 + 1000.0000 -66381.677 332.16179 -64.002135 -.73763238E-02 + -.37319533E-06 98233.150 + 1 0.00000000 0.00 + 2100.0000 -61530.136 285.09169 -57.247885 -.11676660E-01 + 0.15730933E-06 -570076.00 + 1 0.00000000 0.00 + 2128.0000 -71040.273 339.05411 -64.349010 -.92922318E-02 + 0.57140892E-08 1850443.3 + 1 0.00000000 0.00 + 6000.0000 -107556.92 613.20432 -100.31341 -.53641175E-03 + 0.57140892E-08 1780501.3 + 1 -.26857920E+32 -9.00 + ZR:VA + 4 2 2.0 0.0 + 2128.0000 -15655.189 251.29810 -48.323600 -.87558200E-02 + 0.00000000 69942.000 + 1 0.00000000 0.00 + 6000.0000 -52171.840 525.44831 -84.288000 0.00000000 + 0.00000000 0.00000000 + 1 -.26857920E+32 -9.00 + 2 + 2.00000 1.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + ZRH + SUBL + ZR:H + 4 4 1.0 1.0 + 1000.0000 -58554.082 206.51274 -39.840335 -.29984137E-02 + -.37319533E-06 63262.150 + 1 0.00000000 0.00 + 2100.0000 -53702.541 159.44264 -33.086085 -.72987500E-02 + 0.15730933E-06 -605047.00 + 1 0.00000000 0.00 + 2128.0000 -63212.678 213.40506 -40.187210 -.49143218E-02 + 0.57140892E-08 1815472.3 + 1 0.00000000 0.00 + 6000.0000 -81471.003 350.48017 -58.169410 -.53641175E-03 + 0.57140892E-08 1780501.3 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 -7827.5947 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -26085.920 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 1.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + ZRH2_DELTA + SUBL + ZR:H + 4 4 1.0 2.0 + 1000.0000 -187840.57 412.37644 -64.988870 -.16189175E-02 + -.74639067E-06 91553.300 + 1 0.00000000 0.00 + 2100.0000 -178137.49 318.23622 -51.480370 -.10219590E-01 + 0.31461867E-06 -1245065.0 + 1 0.00000000 0.00 + 2128.0000 -197157.76 426.16107 -65.682620 -.54507335E-02 + 0.11428178E-07 3595973.5 + 1 0.00000000 0.00 + 6000.0000 -215416.09 563.23618 -83.664820 -.10728235E-02 + 0.11428178E-07 3561002.5 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 -227.59500 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -18485.920 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 2.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 3 + 1 2 3 2 + 14385.000 -6.0000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + -106445.00 87.300000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + ZRH2_EPSILON + SUBL + ZR:H + 4 4 1.0 2.0 + 1000.0000 -185565.57 314.67644 -51.652870 -.16189175E-02 + -.74639067E-06 91553.300 + 1 0.00000000 0.00 + 2100.0000 -175862.49 220.53622 -38.144370 -.10219590E-01 + 0.31461867E-06 -1245065.0 + 1 0.00000000 0.00 + 2128.0000 -194882.76 328.46107 -52.346620 -.54507335E-02 + 0.11428178E-07 3595973.5 + 1 0.00000000 0.00 + 6000.0000 -213141.09 465.53618 -70.328820 -.10728235E-02 + 0.11428178E-07 3561002.5 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 772.40500 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -17485.920 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 2.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 3 + 1 2 3 1 + 19900.000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 + 0 + ZRH_GAMMA + SUBL + ZR:H + 4 4 1.0 1.0 + 1000.0000 -96696.582 220.16274 -37.907335 -.29984137E-02 + -.37319533E-06 63262.150 + 1 0.00000000 0.00 + 2100.0000 -91845.041 173.09264 -31.153085 -.72987500E-02 + 0.15730933E-06 -605047.00 + 1 0.00000000 0.00 + 2128.0000 -101355.18 227.05506 -38.254210 -.49143218E-02 + 0.57140892E-08 1815472.3 + 1 0.00000000 0.00 + 6000.0000 -119613.50 364.13017 -56.236410 -.53641175E-03 + 0.57140892E-08 1780501.3 + 1 -.13428960E+32 -9.00 + ZR:VA + 4 2 1.0 0.0 + 2128.0000 772.40500 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -17485.920 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 2 + 1.00000 1.00000 + 1 2 + ZR + H VA + 1 1 + 1 2 + 0 + Zr_liquid(s) + 4 2 1.0 0.0 + 2128.0000 10320.095 116.56824 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.16275000E-21 7.00 + 6000.0000 -8281.2648 253.81260 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_cbcc_a12(s2) + 4 3 1.0 0.0 + 2128.0000 -3225.3950 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -21483.721 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -21483.853 262.72435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_cub_a13(s3) + 4 3 1.0 0.0 + 2128.0000 -296.39499 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -18554.721 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -18554.853 262.72435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_fcc_a1(s4) + 4 3 1.0 0.0 + 2128.0000 -227.59499 124.74905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -18485.921 261.82415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -18486.053 261.82435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_hcp_a3(s5) + 4 3 1.0 0.0 + 2128.0000 -7827.5947 125.64905 -24.161800 -.43779100E-02 + 0.00000000 34971.000 + 1 0.00000000 0.00 + 6000.0000 -26085.920 262.72415 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 -.13428960E+32 -9.00 + 6001.0000 -26086.053 262.72435 -42.144020 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_omega(s6) + 4 3 1.0 0.0 + 2128.0000 -8878.0820 144.43223 -26.855600 -.27994460E-02 + 0.00000000 38376.000 + 1 0.00000000 0.00 + 6000.0000 -29500.521 265.29086 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.71744500E+32 -9.00 + 6001.0000 -29499.811 265.28982 -42.143893 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_orthorhombic_a20(s7) + 4 3 1.0 0.0 + 2128.0000 4474.4611 124.94570 -25.607406 -.34008400E-03 + -.97290000E-08 25233.000 + 1 -.76143000E-10 4.00 + 6000.0000 -25705.952 264.28417 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.12760580E+33 -9.00 + 6001.0000 -25704.689 264.28232 -42.143810 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr_tetragonal_u(s8) + 4 3 1.0 0.0 + 2128.0000 4474.4611 124.94570 -25.607406 -.34008400E-03 + -.97290000E-08 25233.000 + 1 -.76143000E-10 4.00 + 6000.0000 -25705.952 264.28417 -42.144000 0.00000000 + 0.00000000 0.00000000 + 1 0.12760580E+33 -9.00 + 6001.0000 -25704.689 264.28232 -42.143810 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr3_laves_c15(s) + 4 1 3.0 0.0 + 6000.0000 -.29815000E-09 0.66975967E-11 -.10000000E-11 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Zr # + 4 1 1.0 0.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + H # + 4 1 0.0 1.0 + 6000.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 diff --git a/data/ternaryMiscibility-Kaye.dat b/data/ternaryMiscibility-Kaye.dat new file mode 100644 index 00000000..f78da7d4 --- /dev/null +++ b/data/ternaryMiscibility-Kaye.dat @@ -0,0 +1,273 @@ + System Pd-Ru-Tc-Mo + 4 4 0 4 4 4 8 + Pd Ru Tc + Mo + 106.42000000 101.07000000 98.00000000 + 95.96000000 + 6 1 2 3 4 5 6 + 6 1 2 3 4 5 6 + BCCN + QKTO + Mo 0.000000 0.000000 + 4 2 0.00000 0.00000 0.00000 1.00000 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd 0.000000 0.000000 + 4 2 1.00000 0.00000 0.00000 0.00000 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc 0.000000 0.000000 + 4 2 0.00000 0.00000 1.00000 0.00000 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru 0.000000 0.000000 + 4 2 0.00000 1.00000 0.00000 0.00000 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo 0.000000 0.000000 + 4 2 0.00000 0.00000 0.00000 1.00000 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd 0.000000 0.000000 + 4 2 1.00000 0.00000 0.00000 0.00000 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc 0.000000 0.000000 + 4 2 0.00000 0.00000 1.00000 0.00000 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru 0.000000 0.000000 + 4 2 0.00000 1.00000 0.00000 0.00000 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + BCCN + QKTO + Mo 0.000000 0.000000 + 4 2 0.00000 0.00000 0.00000 1.00000 + 3000.0000 -10713.825 179.14632 -30.861000 0.36466999E-02 + -.85848330E-06 267034.99 + 1 0.00000000 0.00 + 9000.0001 -70255.002 397.74429 -55.280000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Pd 0.000000 0.000000 + 4 2 1.00000 0.00000 0.00000 0.00000 + 3000.0000 -3750.4635 135.15919 -25.028000 -.27202000E-02 + 0.00000000 33773.999 + 1 0.00000000 0.00 + 9000.0001 -28187.266 265.76147 -41.341706 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Tc 0.000000 0.000000 + 4 2 0.00000 0.00000 1.00000 0.00000 + 4538.0000 -2656.0184 130.58064 -24.339000 -.29547500E-02 + 0.00000000 63608.501 + 1 0.00000000 0.00 + 9000.0001 -63448.464 356.32767 -51.150141 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + Ru 0.000000 0.000000 + 4 2 0.00000 1.00000 0.00000 0.00000 + 3000.0000 1477.2111 119.18391 -22.236000 -.20718500E-02 + -.26691667E-06 -20303.500 + 1 0.00000000 0.00 + 9000.0001 -46023.180 341.36030 -49.085002 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1.00000 1 + 2 + 1 2 1 1 40328.630 -73.490002 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 2 1 2 1220269.0 -159.92000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 1 -3882.8000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 3 1 2 -21442.000 11.000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 1 33863.000 -18.335000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 1 4 1 2 730.47000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 3 1 1 2000.0000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 2 + 2 4 1 1 20000.000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 3 + 1 2 4 1 1 1 40000.000 0.00000000 0.00000000 + 0.00000000 0.00000000 0.00000000 + 0 + Mo_solid(s) # + 4 4 0.00000 0.00000 0.00000 1.00000 + 2000.0000 5109.6922 199.27485 -32.960411 0.30970809E-02 + -.73002732E-06 -107197.84 + 1 -2976.2322 99.00 + 2896.0000 0.15576128E+09 -195773.79 17529.768 -.46486387 + 0.00000000 -.44386744E+10 + 2 -37388859. 99.00 5756902.5 0.50 + 3300.0000 17383677. -1564.2452 60.460983 0.00000000 + 0.00000000 -.10814576E+10 + 2 -3127334.3 99.00 201770.07 0.50 + 3301.0000 -9454.4427 236.59736 -37.656000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc_solid(s) # + 4 2 0.00000 0.00000 1.00000 0.00000 + 2473.0000 -6858.7200 114.74119 -21.756800 -.41840000E-02 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2473.0000 -32446.930 276.42779 -42.450864 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru_solid(s) # + 4 3 0.00000 1.00000 0.00000 0.00000 + 1600.0000 -6623.8527 119.81896 -21.961816 -.24643760E-02 + -.18549067E-06 -22802.800 + 1 0.00000000 0.00 + 2523.0000 -2372.0461 74.124987 -15.560296 -.53869000E-02 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 2523.0000 -36662.514 287.04947 -42.742593 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd_solid(s) # + 4 4 1.00000 0.00000 0.00000 0.00000 + 400.00000 -7417.9131 123.63416 -23.777672 -.36965640E-02 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1400.0000 -7570.8802 128.36701 -24.572632 -.26652080E-02 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + 1825.0000 22409.703 -35.027276 -3.5187440 -.75981440E-02 + 0.00000000 -7121586.4 + 1 0.00000000 0.00 + 1825.0000 -18505.822 211.75857 -35.528396 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Pd(s) # + 4 1 1.00000 0.00000 0.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Ru(s) # + 4 1 0.00000 1.00000 0.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Tc(s) # + 4 1 0.00000 0.00000 1.00000 0.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 + Mo(s) # + 4 1 0.00000 0.00000 0.00000 1.00000 + 6001.0000 0.00000000 0.00000000 0.00000000 0.00000000 + 0.00000000 0.00000000 + 1 0.00000000 0.00 From a0b97992ab79e7b745a5ab33b7305404b87a6bd1 Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Mon, 6 May 2024 10:09:25 -0400 Subject: [PATCH 11/13] Undo Override --- .gitignore | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/.gitignore b/.gitignore index d7910509..9872cdec 100644 --- a/.gitignore +++ b/.gitignore @@ -10,6 +10,9 @@ test/doc/ # ignore outputs *.out *.txt +*.dat +*.DAT +*.Dat *.json *.pdf *.mod @@ -30,5 +33,7 @@ test/doc/ # ignore vscode cache .vscode/ # some of these will occasionally require manual override +data/ +test/ python/ private_tests From 6c468c03b0b1f29710dbc1ecbf9ec3cf131ff091 Mon Sep 17 00:00:00 2001 From: aidanfitz <77299121+aidanfitz@users.noreply.github.com> Date: Mon, 6 May 2024 10:11:24 -0400 Subject: [PATCH 12/13] Disclaimer --- data/Disclaimer.txt | 7 +++++++ 1 file changed, 7 insertions(+) create mode 100644 data/Disclaimer.txt diff --git a/data/Disclaimer.txt b/data/Disclaimer.txt new file mode 100644 index 00000000..88c2e85c --- /dev/null +++ b/data/Disclaimer.txt @@ -0,0 +1,7 @@ +DISCLAIMER + + + +Some data-files stored in this subdirectory have been modified from their original use for software testing purposes. +Caution should be exercised by the user if using these files for any other purposes. +If you have any questions, please contact Markus Piro (pirom@mcmaster.ca) \ No newline at end of file From c903b90dcb648f4d87073f661f5f4c32e0f18da1 Mon Sep 17 00:00:00 2001 From: aidanfitz Date: Mon, 6 May 2024 14:10:37 -0400 Subject: [PATCH 13/13] change request --- README.md | 2 +- python/pseudoBinaryPhaseDiagramGUI.py | 8 ++++---- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/README.md b/README.md index 300d60a9..b010c55d 100644 --- a/README.md +++ b/README.md @@ -44,7 +44,7 @@ If WSL fails to start properly after reboot, you may need to create virtual disk When Ubuntu app is successfully installed, run the following. ```bash -sudo apt-get update +sudo apt update && sudo apt upgrade ``` ```bash sudo apt install build-essential gfortran liblapack-dev git diff --git a/python/pseudoBinaryPhaseDiagramGUI.py b/python/pseudoBinaryPhaseDiagramGUI.py index bc66f477..74fe05fd 100644 --- a/python/pseudoBinaryPhaseDiagramGUI.py +++ b/python/pseudoBinaryPhaseDiagramGUI.py @@ -12,7 +12,7 @@ phaseIncludeTol = 1e-8 class CalculationWindow: - def __init__(self, parent, datafile, nElements, elements, active,scrollable=True): + def __init__(self, parent, datafile, nElements, elements, active, scrollable=True): self.parent = parent self.datafile = datafile self.nElements = nElements @@ -20,7 +20,7 @@ def __init__(self, parent, datafile, nElements, elements, active,scrollable=True self.active = active if self.active: self.makeLayout() - self.sgw = sg.Window(f'Phase Diagram Setup: {os.path.basename(self.datafile)}', self.layout,resizable=True,size=(600, 800),location = [400,0], finalize=True) + self.sgw = sg.Window(f'Phase Diagram Setup: {os.path.basename(self.datafile)}', self.layout, resizable=True, size=(600,800), location=[400,0], finalize=True) windowList.append(self) self.children = [] self.calculation = pseudoBinaryPhaseDiagramFunctions.diagram(self.datafile, True, True) @@ -254,8 +254,8 @@ def makeLayout(self): if (self.nElements < 8): elemLayout = [sg.Column(elem1Layout),sg.Column(elem2Layout)] else: - elemLayout = [sg.Column(elem1Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, size=(200, 100),expand_y = True), - sg.Column(elem2Layout,vertical_alignment='t', scrollable = True, vertical_scroll_only = True, size=(200, 100), expand_y = True)] + elemLayout = [sg.Column(elem1Layout, vertical_alignment='t', scrollable=True, vertical_scroll_only=True, size=(200,100), expand_y=True), + sg.Column(elem2Layout, vertical_alignment='t', scrollable=True, vertical_scroll_only=True, size=(200,100), expand_y=True)] self.layout = [tempLayout, presLayout, elemLayout,