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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_322805_bgbmin.cif
# energy = 0.178199
#FD = 24.28 T-atoms/1000 Angstroms^3

_cell_length_a           10.8250
_cell_length_b           6.9038
_cell_length_c           4.7683
_cell_angle_alpha        71.4856
_cell_angle_beta         53.7786
_cell_angle_gamma        37.1457
_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 0.01167 0.14440 0.16779
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.26315 0.01188 -0.05374
O O_12_2 0.22150 0.45304 0.76165
Si Si2 0.23923 0.24873 0.06282
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.178199

_iza_sc_FrameworkDensity = 24.278481

_iza_sc_avgTD10 = 1117.000

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

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

#MMJT_TO_anneal_parms 18 10.825024742 6.903765439 4.768298689 1.247658762 0.938614280 0.648314174 0.011671681 0.144403578 0.167791119 0.239225119 0.248730980 0.062819750 0.263152337 0.011880293 -0.053744054 0.221502724 0.453039859 0.761651072 0.178198638
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 0 1
# 0 12 1
# 1 13 1
# 1 18 1

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2_2_322805 Dupes Run TOTOPOL

CIF file