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CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_40815_bgbmin.cif
# energy = 0.075138
#FD = 25.06 T-atoms/1000 Angstroms^3

_cell_length_a           4.6523
_cell_length_b           8.3529
_cell_length_c           8.2159
_cell_angle_alpha        90.0000
_cell_angle_beta         88.6046
_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 0.17953 0.04368 0.15796
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.02757 0.00000 0.68692
O O_12_2 0.53092 0.06099 0.82173
O O_12_3 0.27657 0.22874 0.13984
Si Si2 0.33861 0.08258 0.65968
O O_22_1 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.075138

_iza_sc_FrameworkDensity = 25.064294

_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 4.652348964 8.352916123 8.215858030 1.546441323 0.179528394 0.043677066 0.157955433 0.338610961 0.082577543 0.659677641 0.027573805 0.000000028 0.686918590 0.530919543 0.060992651 0.821728199 0.276574522 0.228740928 0.139841981 0.075137760
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 10 1
# 0 13 1
# 0 19 1
# 1 13 1

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14_2_40815 Dupes Run TOTOPOL

CIF file