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CIF file

# This CIF file was created by TO_anneal version 1.009

data_117_2_38573_bgbmin.cif
# energy = 0.391503
#FD = 24.94 T-atoms/1000 Angstroms^3

_cell_length_a           8.6760
_cell_length_b           8.6760
_cell_length_c           8.5229
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 b 2'
_symmetry_Int_Tables_number 117

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24421 0.00000 0.06635
O O_11_1 0.14439 0.14062 0.00000
O O_11_2 0.09642 0.40358 0.00000
O O_12_1 0.25867 0.49999 0.25541
Si Si2 0.27467 0.45150 0.43697
O O_22_1 0.40373 0.32000 0.45457
O O_22_2 0.11282 0.38718 0.50000

_iza_sc_Energy_eV_TO2 = 0.391503

_iza_sc_FrameworkDensity = 24.939556

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 19 8.676026469 8.522942072 0.244210158 0.000000080 0.066352693 0.274673824 0.451501781 0.436969160 0.144387611 0.140618543 0.000000000 0.403576982 0.258668062 0.499989155 0.255409000 0.403729242 0.319997024 0.454567475 0.387181138 0.391502980
# Graph Descriptor
# 117
# 2
# 0 0 
# 5
# 0 5 0
# 0 19 0
# 0 16 1
# 1 8 1
# 1 26 1

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117_2_38573 Dupes Run TOTOPOL

CIF file