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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_373_bgbmin.cif
# energy = 0.972215
#FD = 30.52 T-atoms/1000 Angstroms^3

_cell_length_a           4.2899
_cell_length_b           11.1213
_cell_length_c           5.6799
_cell_angle_alpha        90.0000
_cell_angle_beta         75.3091
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21599 0.13059 0.22161
O O_11_1 0.00000 0.12614 1.00000
O O_11_2 0.00000 0.14451 0.50000
O O_11_3 0.38201 0.00000 0.22930
O O_12_1 0.49999 0.23443 0.78289
Si Si2 0.35453 0.36714 0.79316
O O_22_1 0.00000 0.36962 1.00000
O O_22_2 0.50000 0.37165 0.50000
O O_22_3 0.49978 0.50000 0.79382

_iza_sc_Energy_eV_TO2 = 0.972215

_iza_sc_FrameworkDensity = 30.519773

_iza_sc_avgTD10 = 1426.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865 
1 4 10 24 52 91 135 183 239 307 380 459 551 647 749 865

loop_
_iza_sc_VertexSymbols
4.8.4.8_{2}.8.8_{2}
4.8.4.8_{2}.8.8_{2}

#MMJT_TO_anneal_parms 21 4.289897358 11.121256643 5.679932442 1.314391339 0.215993838 0.130587873 0.221612735 0.354533354 0.367137612 0.793155251 0.126140192 0.144508803 0.382012967 0.229299166 0.499994950 0.234425666 0.782887498 0.369621395 0.371649472 0.499784693 0.793824185 0.972214741
# Graph Descriptor
# 10
# 2
# 0 0 
# 7
# 0 3 0
# 0 4 0
# 0 21 0
# 0 7 1
# 1 5 1
# 1 7 1
# 1 24 1

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10_2_373 Dupes Run TOTOPOL

CIF file