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CIF file

# This CIF file was created by TO_anneal version 1.009

data_117_2_44033_bgbmin.cif
# energy = 0.378135
#FD = 20.92 T-atoms/1000 Angstroms^3

_cell_length_a           10.3111
_cell_length_b           10.3111
_cell_length_c           7.1921
_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 0.13612 0.14758 0.00001
O O_11_1 0.17454 0.00908 0.07891
O O_11_2 0.22948 0.27052 0.00000
O O_12_1 0.39490 0.31722 0.20664
Si Si2 0.37491 0.33838 0.42875
O O_22_1 0.31963 0.48439 0.47066
O O_22_2 0.27073 0.22927 0.50000

_iza_sc_Energy_eV_TO2 = 0.378135

_iza_sc_FrameworkDensity = 20.924410

_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 10.311114806 7.192096513 0.136118839 0.147584745 0.000007195 0.374914396 0.338379807 0.428754184 0.174543094 0.009077769 0.078907968 0.270515363 0.394896496 0.317218010 0.206641808 0.319631566 0.484389706 0.470663622 0.229268150 0.378134894
# Graph Descriptor
# 117
# 2
# 0 0 
# 5
# 0 5 0
# 0 25 0
# 0 25 1
# 1 8 1
# 1 26 1

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117_2_44033 Dupes Run TOTOPOL

CIF file