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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_616158_bgbmin.cif
# energy = 0.193376
#FD = 24.55 T-atoms/1000 Angstroms^3

_cell_length_a           28.7740
_cell_length_b           13.4310
_cell_length_c           8.1411
_cell_angle_alpha        23.9682
_cell_angle_beta         161.7051
_cell_angle_gamma        169.7725
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17083 0.00295 0.52232
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.50000 0.50000 1.00000
O O_12_1 -0.04363 -0.57567 0.71086
O O_12_2 0.23976 0.12062 0.38074
Si Si2 0.06312 0.33910 0.09145
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.193376

_iza_sc_FrameworkDensity = 24.547728

_iza_sc_avgTD10 = 1117.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 47 72 106 140 187 234 289 350 418 486 569 650 
1 4 11 26 48 71 105 143 184 234 292 347 417 491 564 650

loop_
_iza_sc_VertexSymbols
4.5.5.5.8.8
4.8_{4}.5.8_{4}.5.8_{4}

#MMJT_TO_anneal_parms 18 28.774025613 13.431002210 8.141051572 0.418323827 2.822286489 2.963089194 0.170829962 0.002950478 0.522319724 0.063119587 0.339103338 0.091453196 -0.043630107 -0.575672405 0.710862051 0.239758551 0.120620053 0.380736504 0.193375658
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 23 0
# 0 7 1
# 0 9 1
# 1 10 1
# 1 25 1

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2_2_616158 Dupes Run TOTOPOL

CIF file