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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_206369_bgbmin.cif
# energy = 0.947748
#FD = 25.29 T-atoms/1000 Angstroms^3

_cell_length_a           16.1520
_cell_length_b           4.3576
_cell_length_c           10.0803
_cell_angle_alpha        90.0000
_cell_angle_beta         153.5205
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15452 0.27726 0.19309
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.20172 0.50005 0.12419
O O_12_2 0.31223 0.69891 0.03294
Si Si2 0.35059 0.72260 0.24582
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.947748

_iza_sc_FrameworkDensity = 25.288533

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 16 16.152040092 4.357617455 10.080303159 2.679437466 0.154523034 0.277263349 0.193089230 0.350587707 0.722596041 0.245823167 0.201723438 0.500049824 0.124189972 0.312229906 0.698910191 0.032939365 0.947747811
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 9 0
# 0 11 0
# 0 0 1
# 0 23 1
# 1 18 1
# 1 20 1

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13_2_206369 Dupes Run TOTOPOL

CIF file