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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_3_8263_bgbmin.cif
# energy = 0.014684
#FD = 17.62 T-atoms/1000 Angstroms^3

_cell_length_a           18.0831
_cell_length_b           7.1635
_cell_length_c           14.0224
_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 0.16141 0.22070 0.24957
O O_11_1 0.25000 0.25000 0.24972
O O_11_2 0.14246 0.00000 0.24950
O O_12_1 0.12660 0.31517 0.15501
O O_13_1 0.12644 0.31508 0.34403
Si Si2 0.08535 0.50000 0.11515
O O_22_1 0.00000 0.50000 0.15002
O O_22_2 0.08826 0.50000 0.00000
Si Si3 0.08588 0.50000 0.38495
O O_33_1 0.00000 0.50000 0.35246
O O_33_2 0.09075 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.014684

_iza_sc_FrameworkDensity = 17.616938

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 23 18.083140212 7.163454733 14.022426740 0.161408352 0.220701193 0.249572678 0.085348434 0.115153063 0.085876405 0.384951105 0.249717796 0.142462840 0.249501726 0.126601483 0.315170895 0.155007705 0.126435066 0.315082497 0.344033720 0.150017027 0.088255014 0.352460185 0.090752627 0.014684406
# Graph Descriptor
# 65
# 3
# 0 19 19 
# 8
# 0 3 0
# 0 22 0
# 0 0 1
# 0 0 2
# 1 2 1
# 1 12 1
# 2 2 2
# 2 13 2

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65_3_8263 Dupes Run TOTOPOL

CIF file