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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_651411_bgbmin.cif
# energy = 0.132249
#FD = 22.90 T-atoms/1000 Angstroms^3

_cell_length_a           12.5005
_cell_length_b           13.2701
_cell_length_c           6.6799
_cell_angle_alpha        20.0414
_cell_angle_beta         149.2280
_cell_angle_gamma        152.1204
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24144 0.00614 0.96105
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.27098 0.04428 0.18242
O O_12_2 0.26766 0.68078 0.54600
O O_12_3 0.46397 0.30162 0.66301
Si Si2 0.49849 0.36944 0.01874
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.132249

_iza_sc_FrameworkDensity = 22.899086

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 12.500515832 13.270091260 6.679907941 0.349788270 2.604519348 2.655002704 0.241444604 0.006135552 0.961049586 0.498487861 0.369443017 0.018743727 0.270978806 0.044284380 0.182420720 0.267663088 0.680776961 0.546001765 0.463965550 0.301621316 0.663010547 0.132248957
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 10 0
# 0 1 1
# 0 20 1
# 0 21 1
# 1 21 1

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2_2_651411 Dupes Run TOTOPOL

CIF file