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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_673665_bgbmin.cif
# energy = 0.711490
#FD = 22.83 T-atoms/1000 Angstroms^3

_cell_length_a           17.8694
_cell_length_b           14.2255
_cell_length_c           5.5131
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m m m'
_symmetry_Int_Tables_number 65

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.24528 0.13724 0.00000
O O_11_1 0.25000 0.25000 0.00000
O O_12_1 0.16899 0.10714 0.00000
O O_13_1 0.27173 0.09229 0.25077
Si Si2 0.08954 0.11441 0.00000
O O_22_1 0.06863 0.00000 0.00000
O O_24_1 0.07763 0.17284 0.25572
Si Si3 0.25000 0.14447 0.50000
O O_33_1 0.25000 0.25000 0.50000
O O_34_1 0.15788 0.31692 0.50000
Si Si4 0.08257 0.23991 0.50000
O O_44_1 0.00000 0.29445 0.50000

_iza_sc_Energy_eV_TO2 = 0.711490

_iza_sc_FrameworkDensity = 22.833546

_iza_sc_avgTD10 = 799.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476 
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469 
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476 
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469

loop_
_iza_sc_VertexSymbols
4.5.4.5.5_{2}.0
5_{2}.6.5_{2}.6.6.16_{6}
4.5.4.5.5_{2}.0
5_{2}.6.5_{2}.6.6.16_{6}

#MMJT_TO_anneal_parms 23 17.869374010 14.225525687 5.513139040 0.245275643 0.137240253 0.089537378 0.114414207 0.249999441 0.144467726 0.082571991 0.239908571 0.168991617 0.107142294 0.271727893 0.092286335 0.250767938 0.068631752 0.077628549 0.172843619 0.255723374 0.157875350 0.316916117 0.294445656 0.711489547
# Graph Descriptor
# 65
# 4
# 16 16 17 17 
# 8
# 0 3 0
# 0 0 1
# 0 0 2
# 1 10 1
# 1 0 3
# 2 3 2
# 2 3 3
# 3 5 3

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65_4_673665 Dupes Run TOTOPOL

CIF file