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CIF file

# This CIF file was created by TO_anneal version 1.009

data_117_2_62052_bgbmin.cif
# energy = 0.003616
#FD = 20.00 T-atoms/1000 Angstroms^3

_cell_length_a           9.8790
_cell_length_b           9.8790
_cell_length_c           8.1966
_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 0.36677 0.13566 0.18787
O O_11_1 0.40201 0.09799 0.00000
O O_12_1 0.25277 0.25325 0.19164
O O_12_2 0.00188 0.31019 0.27831
O O_12_3 0.31048 0.00273 0.28179
Si Si2 0.15972 0.34342 0.31246
O O_22_1 0.19504 0.30496 0.50000

_iza_sc_Energy_eV_TO2 = 0.003616

_iza_sc_FrameworkDensity = 20.001367

_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 9.878977115 8.196648994 0.366772141 0.135661569 0.187870716 0.159721485 0.343417508 0.312459523 0.097990350 0.252772198 0.253249266 0.191642784 0.001878017 0.310192908 0.278309956 0.310479357 0.002726928 0.281787373 0.304964416 0.003615807
# Graph Descriptor
# 117
# 2
# 0 0 
# 5
# 0 25 0
# 0 0 1
# 0 13 1
# 0 16 1
# 1 26 1

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117_2_62052 Dupes Run TOTOPOL

CIF file