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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_22644_bgbmin.cif
# energy = 0.932125
#FD = 21.29 T-atoms/1000 Angstroms^3

_cell_length_a           21.6131
_cell_length_b           11.7176
_cell_length_c           6.9156
_cell_angle_alpha        90.0000
_cell_angle_beta         154.5953
_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 0.14076 0.11904 0.26711
O O_11_1 0.00000 0.10759 1.00000
O O_11_2 0.22702 0.00000 0.57730
O O_12_1 0.13094 0.10896 0.99443
O O_12_2 0.30791 0.24998 0.50303
Si Si2 0.17088 0.22057 0.98072
O O_22_1 0.00000 0.24996 0.50000
O O_22_2 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.932125

_iza_sc_FrameworkDensity = 21.294465

_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 21.613064792 11.717643045 6.915602683 2.698197039 0.140763673 0.119035031 0.267114312 0.170877916 0.220568326 0.980721028 0.107593936 0.227017851 0.577300124 0.130938272 0.108960594 0.994427351 0.307914987 0.249982140 0.503031976 0.249955727 0.932125105
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 2 1
# 0 17 1
# 1 4 1
# 1 17 1

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12_2_22644 Dupes Run TOTOPOL

CIF file