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CIF file

# This CIF file was created by TO_anneal version 1.014

data_65_3_8532_bgbmin.cif
# energy = 0.018071
#FD = 18.00 T-atoms/1000 Angstroms^3

_cell_length_a           14.3956
_cell_length_b           8.8208
_cell_length_c           14.0004
_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 0.14557 0.18299 0.24940
O O_11_1 0.25000 0.25000 0.24936
O O_11_2 0.15001 0.00000 0.24951
O O_12_1 0.09198 0.24021 0.15461
O O_13_1 0.09200 0.24048 0.34412
Si Si2 0.00000 0.32550 0.11535
O O_22_1 0.00000 0.50000 0.15122
O O_22_2 0.00000 0.32144 0.00000
Si Si3 0.00000 0.32409 0.38475
O O_33_1 0.00000 0.50000 0.35180
O O_33_2 0.00000 0.31500 0.50000

_iza_sc_Energy_eV_TO2 = 0.018071

_iza_sc_FrameworkDensity = 17.999950

_iza_sc_avgTD10 = 882.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 58 82 112 147 184 227 272 324 382 443 510 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504 
1 4 10 21 38 59 83 112 144 181 227 276 327 382 440 504

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{2}
4.4.6_{3}.8_{3}.6_{3}.8_{3}
4.4.6_{3}.8_{3}.6_{3}.8_{3}

#MMJT_TO_anneal_parms 23 14.395557374 8.820820698 14.000424094 0.145569395 0.182986219 0.249404929 0.325500685 0.115353584 0.324090011 0.384747950 0.249356912 0.150014723 0.249512746 0.091980799 0.240209550 0.154609081 0.091996528 0.240478567 0.344122561 0.151218303 0.321437555 0.351800864 0.314999568 0.018071465
# Graph Descriptor
# 65
# 3
# 0 20 20 
# 8
# 0 3 0
# 0 22 0
# 0 0 1
# 0 0 2
# 1 2 1
# 1 4 1
# 2 2 2
# 2 5 2

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65_3_8532 Dupes Run TOTOPOL

CIF file