diff --git a/data/MOF5.cif b/data/MOF5.cif deleted file mode 100644 index fbd9e53..0000000 --- a/data/MOF5.cif +++ /dev/null @@ -1,456 +0,0 @@ -#====================================================================== - -# CRYSTAL DATA - -#---------------------------------------------------------------------- - -data_VESTA_phase_1 - - -_pd_phase_name 'MOF-5, evacuated PBEsol ' -_cell_length_a 25.86584 -_cell_length_b 25.86584 -_cell_length_c 25.86584 -_cell_angle_alpha 90 -_cell_angle_beta 90 -_cell_angle_gamma 90 -_symmetry_space_group_name_H-M 'P 1' -_symmetry_Int_Tables_number 1 - -loop_ -_symmetry_equiv_pos_as_xyz - 'x, y, z' - -loop_ - _atom_site_label - _atom_site_occupancy - _atom_site_fract_x - _atom_site_fract_y - _atom_site_fract_z - _atom_site_adp_type - _atom_site_B_iso_or_equiv - _atom_site_type_symbol - Zn1 1.0 0.293367 0.293367 0.206633 Biso 1.000000 Zn - Zn2 1.0 0.706633 0.706633 0.793367 Biso 1.000000 Zn - Zn3 1.0 0.706633 0.706633 0.206633 Biso 1.000000 Zn - Zn4 1.0 0.293367 0.293367 0.793367 Biso 1.000000 Zn - 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H95 H 0.80855 0.83036 0.17478 0.155769 Uiso 1.00 - O96 O 0.33007 0.70173 0.64233 -0.934380 Uiso 1.00 - O97 O 0.29872 0.77093 0.41205 -0.749602 Uiso 1.00 - C98 C 0.31767 0.75363 0.58212 0.831543 Uiso 1.00 - C99 C 0.32666 0.79242 0.71646 -0.274150 Uiso 1.00 - Mg100 Mg 0.38124 0.64698 0.86874 1.727556 Uiso 1.00 - Mg101 Mg 0.71239 0.98198 0.19944 1.729587 Uiso 1.00 - O102 O 0.99655 0.36874 0.30951 -0.932481 Uiso 1.00 - O103 O 0.96508 0.43800 0.08025 -0.752537 Uiso 1.00 - O104 O 0.35236 0.72695 0.99924 -0.992168 Uiso 1.00 - C105 C 0.98403 0.42068 0.25002 0.833093 Uiso 1.00 - C106 C 0.99284 0.45961 0.38397 -0.273898 Uiso 1.00 - C107 C 0.34249 0.77778 0.91461 0.426485 Uiso 1.00 - C108 C 0.35037 0.81735 0.02553 -0.192231 Uiso 1.00 - H109 H 0.36252 0.80719 0.17616 0.154318 Uiso 1.00 - O110 O 0.96851 0.32719 0.64218 -0.931418 Uiso 1.00 - O111 O 0.92716 0.30157 0.40614 -0.755314 Uiso 1.00 - C112 C 0.92735 0.31778 0.57906 0.832456 Uiso 1.00 - C113 C 0.87996 0.32685 0.71493 -0.275774 Uiso 1.00 - Mg114 Mg 0.97215 0.37923 0.86625 1.728529 Uiso 1.00 - Mg115 Mg 0.30574 0.71270 0.20133 1.720563 Uiso 1.00 - O116 O 0.63288 0.99678 0.30852 -0.930018 Uiso 1.00 - O117 O 0.59373 0.96832 0.07353 -0.756118 Uiso 1.00 - O118 O 0.92030 0.35229 0.99834 -0.990444 Uiso 1.00 - C119 C 0.59263 0.98606 0.24534 0.831959 Uiso 1.00 - C120 C 0.54501 0.99528 0.38031 -0.272772 Uiso 1.00 - C121 C 0.87930 0.34239 0.91338 0.426096 Uiso 1.00 - C122 C 0.83100 0.34875 0.02421 -0.188862 Uiso 1.00 - H123 H 0.82922 0.36061 0.17496 0.157126 Uiso 1.00 - Mg124 Mg 0.68607 0.36115 0.46491 1.728357 Uiso 1.00 - O125 O 0.93765 0.74813 0.66729 -0.989435 Uiso 1.00 - C126 C 0.88699 0.78901 0.75282 0.428641 Uiso 1.00 - C127 C 0.84520 0.83583 0.64101 -0.192278 Uiso 1.00 - H128 H 0.85522 0.83730 0.48993 0.154915 Uiso 1.00 - O129 O 0.96231 0.69841 0.02331 -0.927886 Uiso 1.00 - O130 O 0.89479 0.73716 0.25695 -0.754861 Uiso 1.00 - O131 O 0.60643 0.41281 0.33465 -0.991843 Uiso 1.00 - C132 C 0.91119 0.73869 0.08544 0.830551 Uiso 1.00 - C133 C 0.87272 0.78814 0.95187 -0.272715 Uiso 1.00 - C134 C 0.55586 0.45370 0.42066 0.426151 Uiso 1.00 - C135 C 0.51416 0.50048 0.30891 -0.191573 Uiso 1.00 - H136 H 0.52417 0.50190 0.15783 0.156667 Uiso 1.00 - Mg137 Mg 0.95150 0.68590 0.46596 1.726727 Uiso 1.00 - O138 O 0.31417 0.93841 0.66849 -0.992889 Uiso 1.00 - C139 C 0.32391 0.88764 0.75384 0.427861 Uiso 1.00 - C140 C 0.31811 0.84616 0.64284 -0.191150 Uiso 1.00 - H141 H 0.30613 0.85633 0.49215 0.155190 Uiso 1.00 - O142 O 0.33654 0.96257 0.02397 -0.932364 Uiso 1.00 - O143 O 0.36807 0.89486 0.25785 -0.754534 Uiso 1.00 - O144 O 0.97799 0.60643 0.33414 -0.983454 Uiso 1.00 - C145 C 0.34939 0.91087 0.08670 0.834123 Uiso 1.00 - C146 C 0.33957 0.87303 0.95241 -0.273043 Uiso 1.00 - C147 C 0.98890 0.55538 0.41970 0.423990 Uiso 1.00 - C148 C 0.98338 0.51357 0.30972 -0.188369 Uiso 1.00 - H149 H 0.97083 0.52371 0.15942 0.156214 Uiso 1.00 - Mg150 Mg 0.36143 0.95253 0.46569 1.728948 Uiso 1.00 - O151 O 0.74674 0.31398 0.66876 -0.993122 Uiso 1.00 - C152 C 0.78776 0.32380 0.75381 0.426299 Uiso 1.00 - C153 C 0.83470 0.31836 0.64209 -0.190356 Uiso 1.00 - H154 H 0.83626 0.30664 0.49125 0.156454 Uiso 1.00 - O155 O 0.69875 0.33660 0.02547 -0.934668 Uiso 1.00 - O156 O 0.73896 0.36503 0.25815 -0.751402 Uiso 1.00 - O157 O 0.41256 0.98104 0.33375 -0.990287 Uiso 1.00 - C158 C 0.73915 0.34768 0.08652 0.830026 Uiso 1.00 - C159 C 0.78704 0.33942 0.95223 -0.271723 Uiso 1.00 - C160 C 0.45333 0.99121 0.41847 0.427864 Uiso 1.00 - C161 C 0.50013 0.98623 0.30705 -0.192200 Uiso 1.00 - H162 H 0.50199 0.97434 0.15624 0.155942 Uiso 1.00 - -