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X3-Si-initial.cif
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X3-Si-initial.cif
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data_X3\opted-\Si
_audit_creation_date 2023-10-20
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number 1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a 3.8738
_cell_length_b 7.8187
_cell_length_c 60.0000
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_cell_angle_gamma 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
B1 B 0.75000 0.34786 0.30417 0.00000 Uiso 1.00
B2 B 0.75000 0.54713 0.30417 0.00000 Uiso 1.00
B3 B 0.25000 0.65214 0.30417 0.00000 Uiso 1.00
B4 B 0.25000 0.45287 0.30417 0.00000 Uiso 1.00
B5 B 0.25000 0.84786 0.30417 0.00000 Uiso 1.00
B6 B 0.25000 0.04713 0.30417 0.00000 Uiso 1.00
B7 B 0.75000 0.15214 0.30417 0.00000 Uiso 1.00
B8 B 0.75000 0.95287 0.30417 0.00000 Uiso 1.00
Si9 Si -0.00000 0.00000 0.14397 0.00000 Uiso 1.00
Si10 Si -0.00000 0.00000 0.05606 0.00000 Uiso 1.00
Si11 Si -0.00000 0.50000 0.14397 0.00000 Uiso 1.00
Si12 Si -0.00000 0.50000 0.05606 0.00000 Uiso 1.00
Si13 Si 0.50000 0.00000 0.07845 0.00000 Uiso 1.00
Si14 Si 0.50000 0.00000 0.16636 0.00000 Uiso 1.00
Si15 Si 0.50000 0.50000 0.07845 0.00000 Uiso 1.00
Si16 Si 0.50000 0.50000 0.16636 0.00000 Uiso 1.00
Si17 Si 0.50000 0.75000 0.18742 0.00000 Uiso 1.00
Si18 Si 0.50000 0.75000 0.09992 0.00000 Uiso 1.00
Si19 Si 0.50000 0.25000 0.18742 0.00000 Uiso 1.00
Si20 Si 0.50000 0.25000 0.09992 0.00000 Uiso 1.00
Si21 Si -0.00000 0.25000 0.03500 0.00000 Uiso 1.00
Si22 Si -0.00000 0.25000 0.12250 0.00000 Uiso 1.00
Si23 Si 0.00000 0.75000 0.03500 0.00000 Uiso 1.00
Si24 Si -0.00000 0.75000 0.12250 0.00000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
B1 B7 1.530 . S
B1 B2 1.558 . S
B1 B4 2.104 1_655 S
B2 B4 2.072 1_655 S
B2 B3 2.104 1_655 S
B3 B5 1.530 . S
B3 B4 1.558 . S
B3 B2 2.104 1_455 S
B4 B2 2.072 1_455 S
B4 B1 2.104 1_455 S
B5 B6 1.558 1_565 S
B5 B8 2.104 1_455 S
B6 B5 1.558 1_545 S
B6 B8 2.072 1_445 S
B6 B7 2.104 1_455 S
B6 B8 2.072 1_545 S
B7 B8 1.558 1_545 S
B7 B6 2.104 1_655 S
B8 B7 1.558 1_565 S
B8 B6 2.072 1_665 S
B8 B5 2.104 1_655 S
B8 B6 2.072 1_565 S
Si9 Si24 2.341 1_545 S
Si9 Si22 2.341 . S
Si9 Si14 2.357 . S
Si9 Si14 2.357 1_455 S
Si10 Si23 2.328 1_545 S
Si10 Si21 2.328 . S
Si10 Si13 2.357 . S
Si10 Si13 2.357 1_455 S
Si11 Si22 2.341 . S
Si11 Si24 2.341 . S
Si11 Si16 2.357 1_455 S
Si12 Si21 2.328 . S
Si12 Si23 2.328 . S
Si12 Si15 2.357 1_455 S
Si13 Si20 2.341 . S
Si13 Si18 2.341 1_545 S
Si13 Si10 2.357 1_655 S
Si14 Si19 2.328 . S
Si14 Si17 2.328 1_545 S
Si14 Si9 2.357 1_655 S
Si15 Si18 2.341 . S
Si15 Si20 2.341 . S
Si15 Si12 2.357 1_655 S
Si16 Si17 2.328 . S
Si16 Si19 2.328 . S
Si16 Si11 2.357 1_655 S
Si17 Si14 2.328 1_565 S
Si18 Si24 2.364 . S
Si18 Si13 2.341 1_565 S
Si18 Si24 2.364 1_655 S
Si20 Si22 2.364 1_655 S
Si22 Si20 2.364 1_455 S
Si23 Si10 2.328 1_565 S
Si24 Si18 2.364 1_455 S
Si24 Si9 2.341 1_565 S