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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_29178_bgbmin.cif
# energy = 0.074421
#FD = 9.25 T-atoms/1000 Angstroms^3

_cell_length_a           15.1252
_cell_length_b           15.1260
_cell_length_c           15.1243
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06355 0.06354 0.06355
O O_11_1 0.00000 0.00000 0.12296
O O_11_2 0.00000 0.12295 1.00000
O O_11_3 0.12296 0.00000 1.00000
O O_12_1 0.12501 0.12500 0.12500
Si Si2 0.18646 0.18645 0.18645
O O_22_1 0.25000 0.25000 0.12705
O O_22_2 0.25000 0.12704 0.25000
O O_22_3 0.12705 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.074421

_iza_sc_FrameworkDensity = 9.248050

_iza_sc_avgTD10 = 497.000

loop_
_iza_sc_CoordinationSequence
1 4 6 12 18 36 48 60 78 108 126 148 182 220 240 276 
1 4 6 12 18 36 48 60 78 108 126 148 182 220 240 276

loop_
_iza_sc_VertexSymbols
3.12_{2}.3.12_{2}.3.12_{2}
3.12_{2}.3.12_{2}.3.12_{2}

#MMJT_TO_anneal_parms 18 15.125202390 15.125953457 15.124319827 0.063551730 0.063544938 0.063548660 0.186455557 0.186451349 0.186451400 0.122959336 0.122947927 0.122961938 0.125007251 0.125000701 0.124996342 0.127045208 0.127038224 0.127045862 0.074421427
# Graph Descriptor
# 22
# 2
# 0 0 
# 7
# 0 3 0
# 0 13 0
# 0 18 0
# 0 0 1
# 1 10 1
# 1 16 1
# 1 21 1

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22_2_29178 Dupes Run TOTOPOL

CIF file