diff --git a/doped/utils/displacements.py b/doped/utils/displacements.py index d1ff1493..356064ec 100644 --- a/doped/utils/displacements.py +++ b/doped/utils/displacements.py @@ -785,42 +785,45 @@ def _plot_lattice(lattice_matrix, fig): marker={"size": 0.5, "color": "black"}, mode="lines", ) - ) - for j in range(i + 1, 3): # add other two lattice vectors - fig.add_trace( # add one of the other lattice vectors - go.Scatter3d( - x=[lattice_matrix[i][0] * 0.1 * n + lattice_matrix[j][0] for n in range(11)], - y=[lattice_matrix[i][1] * 0.1 * n + lattice_matrix[j][1] for n in range(11)], - z=[lattice_matrix[i][2] * 0.1 * n + lattice_matrix[j][2] for n in range(11)], - marker={"size": 0.5, "color": "black"}, - mode="lines", + ) + + for j in range(3): # add other two lattice vectors + if i != j: + fig.add_trace( # add one of the other lattice vectors + go.Scatter3d( + x=[lattice_matrix[i][0] * 0.1 * n + lattice_matrix[j][0] for n in range(11)], + y=[lattice_matrix[i][1] * 0.1 * n + lattice_matrix[j][1] for n in range(11)], + z=[lattice_matrix[i][2] * 0.1 * n + lattice_matrix[j][2] for n in range(11)], + marker={"size": 0.5, "color": "black"}, + mode="lines", + ) ) - ) - fig.add_trace( # add both other lattice vectors - go.Scatter3d( - x=[ - lattice_matrix[i][0] * 0.1 * n - + lattice_matrix[j][0] - + lattice_matrix[(j + 1) % 3][0] - for n in range(11) - ], - y=[ - lattice_matrix[i][1] * 0.1 * n - + lattice_matrix[j][1] - + lattice_matrix[(j + 1) % 3][1] - for n in range(11) - ], - z=[ - lattice_matrix[i][2] * 0.1 * n - + lattice_matrix[j][2] - + lattice_matrix[(j + 1) % 3][2] - for n in range(11) - ], - marker={"size": 0.5, "color": "black"}, - mode="lines", - ) + for order in [[0, 1, 2], [1, 0, 2], [2, 0, 1]]: + fig.add_trace( # add both other lattice vectors + go.Scatter3d( + x=[ + lattice_matrix[order[0]][0] * 0.1 * n + + lattice_matrix[order[1]][0] + + lattice_matrix[order[2]][0] + for n in range(11) + ], + y=[ + lattice_matrix[order[0]][1] * 0.1 * n + + lattice_matrix[order[1]][1] + + lattice_matrix[order[2]][1] + for n in range(11) + ], + z=[ + lattice_matrix[order[0]][2] * 0.1 * n + + lattice_matrix[order[1]][2] + + lattice_matrix[order[2]][2] + for n in range(11) + ], + marker={"size": 0.5, "color": "black"}, + mode="lines", ) + ) if show_supercell: _plot_lattice(lattice_matrix, fig)