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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_22309_bgbmin.cif
# energy = 0.808300
#FD = 21.05 T-atoms/1000 Angstroms^3

_cell_length_a           12.8944
_cell_length_b           11.6680
_cell_length_c           6.8510
_cell_angle_alpha        90.0000
_cell_angle_beta         132.4996
_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 0.15690 0.12025 0.28969
O O_11_1 0.00000 0.11404 1.00000
O O_11_2 0.23172 0.00000 0.30034
O O_12_1 0.16184 0.10599 0.54966
O O_12_2 0.28667 0.25000 0.72039
Si Si2 0.16237 0.21035 0.69742
O O_22_1 0.00000 0.24998 0.50000
O O_22_2 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.808300

_iza_sc_FrameworkDensity = 21.053875

_iza_sc_avgTD10 = 935.000

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

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

#MMJT_TO_anneal_parms 20 12.894429682 11.668003742 6.851024042 2.312554041 0.156897952 0.120253188 0.289686663 0.162369844 0.210352592 0.697423336 0.114038465 0.231716267 0.300342214 0.161839258 0.105992466 0.549659133 0.286667429 0.249999884 0.720392297 0.249977282 0.808300310
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 0 1
# 0 16 1
# 1 4 1
# 1 17 1

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12_2_22309 Dupes Run TOTOPOL

CIF file