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--- fileformat:cif [2018/11/13 09:41]
estelle
+++ fileformat:cif [2018/11/13 09:43]
estelle
@@ Line 129: / Line 129: @@
 But it has problem to run on PolyXSim. Here is the last correction, which give a correct crystal structure and can be read by PolyXSim.
+<code>
+data_Olivine
+_audit_creation_method     'manual editing'
+_chemical_name_systematic
+;
+Forsterite
+;
+_chemical_formula_sum '(Mg2) Si O4'
+_cell_length_a 10.1902
+_cell_length_b 5.9783
+_cell_length_c 4.7534
+_cell_angle_alpha 90
+_cell_angle_beta 90
+_cell_angle_gamma 90
+_cell_volume 289.58
+_symmetry_cell_setting     'Orthorhombic'
+_symmetry_space_group_name_H-M 'P n m a'
+_space_group_IT_number                 62
+loop_
+_space_group_symop_operation_xyz
+   'x, y, z'
+   '-x, -y, -z'
+   '-x+1/2, -y, z+1/2'
+   'x+1/2, y, -z+1/2'
+   '-x, y+1/2, -z'
+   'x, -y+1/2, z'
+   'x+1/2, -y+1/2, -z+1/2'
+   '-x+1/2, y+1/2, z+1/2'
+loop_
+    _atom_type_symbol
+    _atom_type_description
+    'Mg' 'Mg'
+    'Si' 'Si'
+    'O' 'O'
+loop_
+   _atom_site_label
+   _atom_site_occupancy
+   _atom_site_fract_x
+   _atom_site_fract_y
+   _atom_site_fract_z
+   _atom_site_B_iso_or_equiv
+   _atom_site_type_symbol
+   Mg1        1.0     0.000000      0.000000      0.000000       1.000000 Mg
+   Mg2        1.0     0.276500      0.250000      0.990900       1.000000 Mg
+   Si         1.0     0.094800      0.250000      0.427800       1.000000 Si
+   O1         1.0     0.092500      0.250000      0.767000       1.000000 O
+   O2         1.0     0.448100      0.250000      0.215400       1.000000 O
+   O3         1.0     0.164000      0.033500      0.281000       1.000000 O
+   </code>

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