Create Si.cif

src/sample_structures/Si.cif

@@ -0,0 +1,38 @@
+# generated using pymatgen
+data_Si
+_symmetry_space_group_name_H-M   'P 1'
+_cell_length_a   5.44370237
+_cell_length_b   5.44370237
+_cell_length_c   5.44370237
+_cell_angle_alpha   90.00000000
+_cell_angle_beta   90.00000000
+_cell_angle_gamma   90.00000000
+_symmetry_Int_Tables_number   1
+_chemical_formula_structural   Si
+_chemical_formula_sum   Si8
+_cell_volume   161.31810739
+_cell_formula_units_Z   8
+loop_
+ _symmetry_equiv_pos_site_id
+ _symmetry_equiv_pos_as_xyz
+  1  'x, y, z'
+loop_
+ _atom_type_symbol
+ _atom_type_oxidation_number
+  Si0+  0.0
+loop_
+ _atom_site_type_symbol
+ _atom_site_label
+ _atom_site_symmetry_multiplicity
+ _atom_site_fract_x
+ _atom_site_fract_y
+ _atom_site_fract_z
+ _atom_site_occupancy
+  Si0+  Si0  1  0.75000000  0.75000000  0.25000000  1
+  Si0+  Si1  1  0.00000000  0.50000000  0.50000000  1
+  Si0+  Si2  1  0.75000000  0.25000000  0.75000000  1
+  Si0+  Si3  1  0.00000000  0.00000000  0.00000000  1
+  Si0+  Si4  1  0.25000000  0.75000000  0.75000000  1
+  Si0+  Si5  1  0.50000000  0.50000000  0.00000000  1
+  Si0+  Si6  1  0.25000000  0.25000000  0.25000000  1
+  Si0+  Si7  1  0.50000000  0.00000000  0.50000000  1