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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_4_673721_bgbmin.cif
# energy = 0.052269
#FD = 19.20 T-atoms/1000 Angstroms^3

_cell_length_a           20.8063
_cell_length_b           14.9925
_cell_length_c           5.3430
_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 0.19819 0.32986 0.00000
O O_11_1 0.25000 0.25000 0.00000
O O_12_1 0.12579 0.28883 0.00000
O O_13_1 0.21138 0.38856 0.25041
Si Si2 0.07022 0.21235 0.00000
O O_22_1 0.00000 0.26004 0.00000
O O_24_1 0.07513 0.15157 0.24996
Si Si3 0.25000 0.14240 0.50000
O O_33_1 0.25000 0.25000 0.50000
O O_34_1 0.17841 0.10305 0.50000
Si Si4 0.10135 0.10265 0.50000
O O_44_1 0.07664 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.052269

_iza_sc_FrameworkDensity = 19.199670

_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 20.806263437 14.992532828 5.343023881 0.198190677 0.329858221 0.070222343 0.212351263 0.249996943 0.142401778 0.101351770 0.102653230 0.125787864 0.288827630 0.211378947 0.388563021 0.250407293 0.260040186 0.075129428 0.151572010 0.249964669 0.178406836 0.103054364 0.076644818 0.052269345
# Graph Descriptor
# 65
# 4
# 16 16 17 17 
# 8
# 0 3 0
# 0 0 1
# 0 3 2
# 1 4 1
# 1 0 3
# 2 3 2
# 2 0 3
# 3 11 3

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65_4_673721 Dupes Run TOTOPOL

CIF file