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CIF file

# This CIF file was created by TO_anneal version 1.006

data_112_2_12987_bgbmin.cif
# energy = 0.363172
#FD = 18.12 T-atoms/1000 Angstroms^3

_cell_length_a           8.9944
_cell_length_b           8.9944
_cell_length_c           10.9128
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07088 0.17330 0.12770
O O_11_1 0.00000 0.00000 0.12227
O O_11_2 0.00000 0.25425 0.25000
O O_12_1 0.26097 0.19961 0.12339
O O_12_2 0.02995 0.25720 0.00270
Si Si2 0.32365 0.03814 0.12110
O O_22_1 0.50000 0.00000 0.12619
O O_22_2 0.24949 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.363172

_iza_sc_FrameworkDensity = 18.123441

_iza_sc_avgTD10 = 834.000

loop_
_iza_sc_CoordinationSequence
1 4 11 18 34 56 75 104 138 174 219 260 305 367 430 484 
1 4 11 20 30 51 82 107 132 174 222 264 307 362 427 491

loop_
_iza_sc_VertexSymbols
4.5.5.5.5_{2}.8
4.5_{2}.5_{2}.8.12.14

#MMJT_TO_anneal_parms 18 8.994394472 10.912781568 0.070881342 0.173300344 0.127696446 0.323653093 0.038137022 0.121104283 0.122269862 0.254248832 0.260967860 0.199613030 0.123394205 0.029953385 0.257197729 0.002699820 0.126194452 0.249493838 0.363172146
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 1 0
# 0 13 0
# 0 0 1
# 0 9 1
# 1 3 1
# 1 15 1

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112_2_12987 Dupes Run TOTOPOL

CIF file