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CIF file

# This CIF file was created by TO_anneal version 1.009

data_83_2_105_bgbmin.cif
# energy = 0.001014
#FD = 20.63 T-atoms/1000 Angstroms^3

_cell_length_a           9.7830
_cell_length_b           9.7830
_cell_length_c           8.1030
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m'
_symmetry_Int_Tables_number 83

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12647 0.35876 0.18748
O O_11_1 0.06959 0.36849 0.00000
O O_12_1 0.23268 0.23244 0.20114
O O_12_2 0.33424 0.00048 0.31270
O O_12_3 0.20402 0.49976 0.23543
Si Si2 0.35231 0.16510 0.31252
O O_22_1 0.34192 0.22228 0.50000

_iza_sc_Energy_eV_TO2 = 0.001014

_iza_sc_FrameworkDensity = 20.631633

_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 21 9.782969791 8.102983481 0.126472539 0.358758963 0.187475680 0.352305790 0.165098381 0.312520377 0.069592566 0.368492773 0.232675172 0.232435711 0.201144392 0.334241510 0.000479487 0.312698376 0.204016054 0.499758769 0.235428204 0.341919370 0.222277555 0.001014346
# Graph Descriptor
# 83
# 2
# 0 0 
# 5
# 0 17 0
# 0 0 1
# 0 5 1
# 0 8 1
# 1 18 1

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83_2_105 Dupes Run TOTOPOL

CIF file