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beta12 opted- Si 2.cif
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beta12 opted- Si 2.cif
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data_beta12\opted-\Si\2
_audit_creation_date 2023-10-20
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'PMM2'
_symmetry_Int_Tables_number 25
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
x,-y,z
-x,y,z
_cell_length_a 10.9076
_cell_length_b 11.7414
_cell_length_c 70.0110
_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
Si1 Si 0.33212 0.16682 0.12928 0.00000 Uiso 1.00
Si2 Si 0.33361 0.16668 0.04871 0.00000 Uiso 1.00
Si3 Si 0.83352 0.16663 0.06988 0.00000 Uiso 1.00
Si4 Si 0.83497 0.16699 0.15039 0.00000 Uiso 1.00
Si5 Si 0.33314 0.33348 0.02847 0.00000 Uiso 1.00
Si6 Si 0.33276 0.33349 0.11033 0.00000 Uiso 1.00
Si7 Si 0.83851 0.33347 0.17057 0.00000 Uiso 1.00
Si8 Si 0.83304 0.33332 0.08877 0.00000 Uiso 1.00
B9 B 0.32936 0.12498 0.29553 0.00000 Uiso 1.00
B10 B 0.82941 0.12498 0.29553 0.00000 Uiso 1.00
B11 B 0.32937 0.37503 0.29553 0.00000 Uiso 1.00
B12 B 0.41944 0.24998 0.29553 0.00000 Uiso 1.00
B13 B 0.82940 0.37502 0.29553 0.00000 Uiso 1.00
B14 B 0.91947 0.24998 0.29553 0.00000 Uiso 1.00
Si15 Si 0.50000 0.16655 0.07001 0.00000 Uiso 1.00
Si16 Si 0.50000 0.16715 0.15053 0.00000 Uiso 1.00
Si17 Si 0.50000 0.33350 0.17096 0.00000 Uiso 1.00
Si18 Si 0.50000 0.33317 0.08901 0.00000 Uiso 1.00
B19 B 0.50000 0.12497 0.29553 0.00000 Uiso 1.00
B20 B 0.50000 0.37497 0.29553 0.00000 Uiso 1.00
Si21 Si 0.50000 -0.00000 0.17074 0.00000 Uiso 1.00
Si22 Si 0.50000 -0.00000 0.08907 0.00000 Uiso 1.00
Si23 Si 0.33316 -0.00000 0.02845 0.00000 Uiso 1.00
Si24 Si 0.33236 -0.00000 0.11035 0.00000 Uiso 1.00
Si25 Si 0.83812 -0.00000 0.17048 0.00000 Uiso 1.00
Si26 Si 0.83346 -0.00000 0.08877 0.00000 Uiso 1.00
B27 B 0.41946 -0.00000 0.29553 0.00000 Uiso 1.00
B28 B 0.91949 -0.00000 0.29553 0.00000 Uiso 1.00
Si29 Si 1.00000 0.16687 0.12890 0.00000 Uiso 1.00
Si30 Si 1.00000 0.16706 0.04859 0.00000 Uiso 1.00
Si31 Si 1.00000 0.33342 0.02821 0.00000 Uiso 1.00
Si32 Si 1.00000 0.33347 0.11006 0.00000 Uiso 1.00
B33 B 1.00000 0.12499 0.29552 0.00000 Uiso 1.00
B34 B 1.00000 0.37495 0.29552 0.00000 Uiso 1.00
Si35 Si 1.00000 -0.00000 0.02842 0.00000 Uiso 1.00
Si36 Si 1.00000 -0.00000 0.11014 0.00000 Uiso 1.00
Si37 Si 0.33229 0.50000 0.12933 0.00000 Uiso 1.00
Si38 Si 0.33363 0.50000 0.04880 0.00000 Uiso 1.00
Si39 Si 0.83378 0.50000 0.06990 0.00000 Uiso 1.00
Si40 Si 0.83509 0.50000 0.15043 0.00000 Uiso 1.00
B41 B 0.41948 0.50000 0.29553 0.00000 Uiso 1.00
B42 B 0.91949 0.50000 0.29553 0.00000 Uiso 1.00
Si43 Si 0.50000 0.50000 0.07009 0.00000 Uiso 1.00
Si44 Si 0.50000 0.50000 0.15057 0.00000 Uiso 1.00
Si45 Si 1.00000 0.50000 0.12894 0.00000 Uiso 1.00
Si46 Si 1.00000 0.50000 0.04855 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
Si1 Si24 2.365 . S
Si1 Si6 2.364 . S
Si1 Si16 2.359 . S
Si1 Si4 2.347 4_655 S
Si2 Si23 2.417 . S
Si2 Si5 2.417 . S
Si2 Si15 2.349 . S
Si2 Si3 2.350 4_655 S
Si3 Si26 2.361 . S
Si3 Si8 2.362 . S
Si3 Si2 2.350 4_655 S
Si3 Si30 2.349 . S
Si4 Si25 2.413 . S
Si4 Si7 2.412 . S
Si4 Si1 2.347 4_655 S
Si4 Si29 2.346 . S
Si5 Si38 2.418 . S
Si6 Si18 2.357 . S
Si6 Si37 2.365 . S
Si6 Si8 2.356 4_655 S
Si7 Si40 2.411 . S
Si8 Si6 2.356 4_655 S
Si8 Si32 2.354 . S
Si8 Si39 2.361 . S
B9 B19 1.861 . S
B9 B27 1.766 . S
B9 B12 1.766 . S
B9 B10 1.732 4_655 S
B10 B33 1.861 . S
B10 B9 1.732 4_655 S
B10 B28 1.766 . S
B10 B14 1.766 . S
B11 B20 1.861 . S
B11 B12 1.767 . S
B11 B41 1.766 . S
B11 B13 1.732 4_655 S
B12 B20 1.710 . S
B12 B19 1.711 . S
B12 B12 1.757 4_655 S
B13 B34 1.861 . S
B13 B11 1.732 4_655 S
B13 B14 1.767 . S
B13 B42 1.766 . S
B14 B34 1.710 . S
B14 B33 1.710 . S
B14 B14 1.757 4_755 S
Si15 Si22 2.367 . S
Si15 Si18 2.366 . S
Si15 Si2 2.349 4_655 S
Si16 Si21 2.419 . S
Si16 Si17 2.421 . S
Si16 Si1 2.359 4_655 S
Si17 Si44 2.421 . S
Si18 Si6 2.357 4_655 S
Si18 Si43 2.365 . S
B19 B9 1.861 4_655 S
B19 B27 1.710 . S
B19 B27 1.710 2_655 S
B19 B12 1.711 4_655 S
B20 B11 1.861 4_655 S
B20 B12 1.710 4_655 S
B20 B41 1.711 2_665 S
Si21 Si16 2.419 2_655 S
Si22 Si24 2.359 . S
Si22 Si24 2.359 2_655 S
Si22 Si15 2.367 2_655 S
Si23 Si2 2.417 3 S
Si24 Si1 2.365 3 S
Si24 Si26 2.357 2_655 S
Si25 Si4 2.413 3 S
Si26 Si24 2.357 2_655 S
Si26 Si36 2.354 . S
Si26 Si3 2.361 3 S
B27 B9 1.766 3 S
B27 B19 1.710 2_655 S
B27 B27 1.757 2_655 S
B28 B10 1.766 3 S
B28 B33 1.710 . S
B28 B33 1.710 2_755 S
B28 B28 1.756 2_755 S
Si29 Si36 2.359 . S
Si29 Si32 2.359 . S
Si29 Si4 2.346 4_755 S
Si30 Si35 2.417 . S
Si30 Si31 2.419 . S
Si30 Si3 2.349 4_755 S
Si31 Si46 2.420 . S
Si32 Si8 2.354 4_755 S
Si32 Si45 2.360 . S
B33 B10 1.861 4_755 S
B33 B28 1.710 2_755 S
B33 B14 1.710 4_755 S
B34 B13 1.861 4_755 S
B34 B14 1.710 4_755 S
B34 B42 1.711 2_765 S
Si35 Si30 2.417 2_755 S
Si36 Si26 2.354 2_755 S
Si36 Si29 2.359 2_755 S
Si37 Si6 2.365 3_565 S
Si37 Si44 2.357 . S
Si37 Si40 2.348 2_665 S
Si38 Si5 2.418 3_565 S
Si38 Si43 2.348 . S
Si38 Si39 2.349 2_665 S
Si39 Si8 2.361 3_565 S
Si39 Si38 2.349 2_665 S
Si39 Si46 2.349 . S
Si40 Si7 2.411 3_565 S
Si40 Si37 2.348 2_665 S
Si40 Si45 2.345 . S
B41 B11 1.766 3_565 S
B41 B20 1.711 2_665 S
B41 B41 1.756 2_665 S
B42 B13 1.766 3_565 S
B42 B34 1.711 2_765 S
B42 B42 1.756 2_765 S
Si43 Si18 2.365 2_665 S
Si43 Si38 2.348 2_665 S
Si44 Si17 2.421 2_665 S
Si44 Si37 2.357 2_665 S
Si45 Si32 2.360 2_765 S
Si45 Si40 2.345 2_765 S
Si46 Si31 2.420 2_765 S
Si46 Si39 2.349 2_765 S