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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_125675_bgbmin.cif
# energy = 0.211998
#FD = 23.18 T-atoms/1000 Angstroms^3

_cell_length_a           11.1995
_cell_length_b           13.0121
_cell_length_c           4.9206
_cell_angle_alpha        90.0000
_cell_angle_beta         74.2944
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.13532 0.23712 0.30163
O O_11_1 0.00000 0.22324 0.25000
O O_11_2 0.25000 0.25000 0.00000
O O_12_1 0.15000 0.13753 0.50000
O O_12_2 0.12337 0.33857 0.50000
Si Si2 0.27445 0.07560 0.49066
O O_22_1 0.21242 0.50000 0.26766

_iza_sc_Energy_eV_TO2 = 0.211998

_iza_sc_FrameworkDensity = 23.178322

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650 
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650

loop_
_iza_sc_VertexSymbols
4.8_{4}.5.8_{4}.5.8_{4}
4.5.5.5.8.8

#MMJT_TO_anneal_parms 20 11.199484596 13.012070546 4.920602728 1.296681278 0.135318173 0.237124630 0.301625031 0.274445642 0.075597895 0.490656955 0.223242536 0.149999310 0.137528389 0.499995622 0.123365729 0.338566641 0.499998756 0.212420205 0.499997602 0.267656121 0.211998211
# Graph Descriptor
# 15
# 2
# 0 0 
# 5
# 0 5 0
# 0 17 0
# 0 0 1
# 0 18 1
# 1 19 1

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15_2_125675 Dupes Run TOTOPOL

CIF file