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CIF file

# This CIF file was created by TO_anneal version 1.009

data_2_2_61772_bgbmin.cif
# energy = 0.782809
#FD = 28.73 T-atoms/1000 Angstroms^3

_cell_length_a           11.2812
_cell_length_b           11.0388
_cell_length_c           2.9212
_cell_angle_alpha        100.8293
_cell_angle_beta         83.7119
_cell_angle_gamma        156.7404
_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 0.16629 0.45300 0.92882
O O_11_1 0.14329 0.50728 0.47735
O O_12_1 0.08273 0.88735 0.32854
O O_12_2 0.46951 0.66532 0.07167
Si Si2 0.27635 0.18719 0.69502
O O_22_1 0.00000 1.00000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.782809

_iza_sc_FrameworkDensity = 28.731993

_iza_sc_avgTD10 = 564.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170 
1 4 12 27 40 50 62 74 86 98 110 122 134 146 158 170

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 21 11.281225178 11.038781086 2.921174871 1.759802504 1.461048055 2.735635941 0.166290286 0.452999886 0.928815912 0.276348991 0.187192949 0.695022574 0.143289114 0.507278134 0.477345884 0.082728290 0.887354635 0.328540644 0.469509813 0.665317875 0.071669373 0.782809100
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 1 0
# 0 10 1
# 0 23 1
# 1 11 1
# 1 22 1

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2_2_61772 Dupes Run TOTOPOL

CIF file