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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_538404_bgbmin.cif
# energy = 0.914617
#FD = 16.00 T-atoms/1000 Angstroms^3

_cell_length_a           11.0691
_cell_length_b           11.0691
_cell_length_c           16.3227
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49999 0.12893 0.09082
O O_11_1 0.49981 0.25000 0.12500
O O_12_1 0.35543 0.60532 0.12498
O O_12_2 0.37917 0.39604 0.10211
O O_12_3 0.49591 0.19261 0.00000
Si Si2 0.32557 0.51109 0.05365
O O_22_1 0.42179 0.57821 0.00000

_iza_sc_Energy_eV_TO2 = 0.914617

_iza_sc_FrameworkDensity = 16.000484

_iza_sc_avgTD10 = 671.000

loop_
_iza_sc_CoordinationSequence
1 4 9 14 24 38 64 86 106 138 184 216 246 298 362 404 
1 4 9 16 24 40 64 86 106 140 184 216 246 300 362 404

loop_
_iza_sc_VertexSymbols
4.4.4.14_{130}.6_{3}.14_{116}
4.4.4.6_{2}.6.6_{5}

#MMJT_TO_anneal_parms 19 11.069088589 16.322742302 0.499992751 0.128926269 0.090819163 0.325571395 0.511086779 0.053653813 0.499813608 0.355434405 0.605317722 0.124975893 0.379172210 0.396040480 0.102110518 0.495908827 0.192611373 0.000000217 0.578211580 0.914617246
# Graph Descriptor
# 98
# 2
# 0 0 
# 5
# 0 13 0
# 0 12 1
# 0 13 1
# 0 15 1
# 1 22 1

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98_2_538404 Dupes Run TOTOPOL

CIF file