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CIF file

# This CIF file was created by TO_anneal version 1.014

data_131_3_7902_bgbmin.cif
# energy = 0.017336
#FD = 15.19 T-atoms/1000 Angstroms^3

_cell_length_a           12.6301
_cell_length_b           12.6301
_cell_length_c           13.2054
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12026 0.37605 0.11276
O O_11_1 0.16979 0.36124 0.00000
O O_11_2 0.11950 0.50000 0.14275
O O_11_3 0.00000 0.33119 0.11428
O O_12_1 0.19000 0.31233 0.19520
Si Si2 0.30445 0.30445 0.25000
O O_23_1 0.39603 0.31615 0.16537
Si Si3 0.50000 0.37485 0.12135
O O_33_1 0.50000 0.50000 0.14955
O O_33_2 0.50000 0.36235 0.00000

_iza_sc_Energy_eV_TO2 = 0.017336

_iza_sc_FrameworkDensity = 15.190841

_iza_sc_avgTD10 = 764.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 71 96 129 167 199 231 283 345 392 435 
1 4 12 17 30 48 71 98 126 156 198 240 289 330 389 446 
1 4 11 20 28 41 70 103 127 150 188 242 298 344 382 433

loop_
_iza_sc_VertexSymbols
4.5.4.6.4.12_{6}
5.5.5_{2}.12_{5}.6.6
4.5_{2}.5.6.5.6

#MMJT_TO_anneal_parms 22 12.630146643 13.205393942 0.120264600 0.376045050 0.112758093 0.304446422 0.374848510 0.121346128 0.169792774 0.361241002 0.119499666 0.142749391 0.331191511 0.114284142 0.189998711 0.312327323 0.195200893 0.396033654 0.316146070 0.165372435 0.149549456 0.362345902 0.017335881
# Graph Descriptor
# 131
# 3
# 0 9 20 
# 7
# 0 18 0
# 0 24 0
# 0 25 0
# 0 0 1
# 1 0 2
# 2 4 2
# 2 6 2

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131_3_7902 Dupes Run TOTOPOL

CIF file