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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_20360_bgbmin.cif
# energy = 0.936396
#FD = 21.66 T-atoms/1000 Angstroms^3

_cell_length_a           12.8549
_cell_length_b           11.3662
_cell_length_c           6.5916
_cell_angle_alpha        90.0000
_cell_angle_beta         129.9109
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15209 0.19961 0.19844
O O_11_1 0.00000 0.24940 1.00000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.15284 0.11147 0.99988
O O_12_2 0.27756 0.24953 0.22994
Si Si2 0.15402 0.12331 0.75297
O O_22_1 0.00000 0.12195 0.50000
O O_22_2 0.22117 0.00000 0.74720

_iza_sc_Energy_eV_TO2 = 0.936396

_iza_sc_FrameworkDensity = 21.658457

_iza_sc_avgTD10 = 935.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 61 88 120 155 192 241 295 344 404 473 539 
1 4 10 22 39 61 89 118 153 198 241 287 349 409 465 541

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.4.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 20 12.854851544 11.366198382 6.591590788 2.267372484 0.152085857 0.199614933 0.198444574 0.154021599 0.123311440 0.752967923 0.249400354 0.152838204 0.111465054 0.999875626 0.277564306 0.249527041 0.229935241 0.121947685 0.221171221 0.747197257 0.936395875
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 16 0
# 0 2 1
# 0 16 1
# 1 4 1
# 1 18 1

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12_2_20360 Dupes Run TOTOPOL

CIF file