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CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_206265_bgbmin.cif
# energy = 0.961019
#FD = 27.28 T-atoms/1000 Angstroms^3

_cell_length_a           16.8870
_cell_length_b           4.3267
_cell_length_c           9.6930
_cell_angle_alpha        90.0000
_cell_angle_beta         155.5386
_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 0.14887 0.22114 0.18514
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.17101 0.19878 0.05433
O O_12_2 0.30571 1.00309 0.01674
Si Si2 0.34272 0.22178 0.21450
O O_22_1 0.50000 1.00000 0.00000
O O_22_2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.961019

_iza_sc_FrameworkDensity = 27.279512

_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 16.887024421 4.326700743 9.693024960 2.714661002 0.148866825 0.221136492 0.185135922 0.342720811 0.221780962 0.214497797 0.171006526 0.198782990 0.054331092 0.305710468 1.003089291 0.016739837 0.961018619
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 9 0
# 0 11 0
# 0 0 1
# 0 21 1
# 1 16 1
# 1 18 1

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13_2_206265 Dupes Run TOTOPOL

CIF file