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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_46799_bgbmin.cif
# energy = 0.085372
#FD = 25.44 T-atoms/1000 Angstroms^3

_cell_length_a           9.2724
_cell_length_b           8.3996
_cell_length_c           8.1309
_cell_angle_alpha        90.0000
_cell_angle_beta         29.7706
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19058 0.04689 0.15237
O O_11_1 1.00000 0.00000 0.50000
O O_12_1 1.00000 0.00000 0.81888
O O_12_2 0.51076 0.05274 0.16361
O O_12_3 0.27489 0.23282 0.08509
Si Si2 0.32307 0.07816 0.51797
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.085372

_iza_sc_FrameworkDensity = 25.442027

_iza_sc_avgTD10 = 1193.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699 
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 9.272435546 8.399642661 8.130913284 0.519595036 0.190584899 0.046886546 0.152372654 0.323070185 0.078162404 0.517972532 0.999999854 0.000000545 0.818883762 0.510761265 0.052738501 0.163611890 0.274888442 0.232816035 0.085093943 0.085372060
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 10 0
# 0 10 1
# 0 12 1
# 0 19 1
# 1 13 1

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14_2_46799 Dupes Run TOTOPOL

CIF file