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CIF file

# This CIF file was created by TO_anneal version 1.009

data_63_3_166683_bgbmin.cif
# energy = 0.203313
#FD = 20.39 T-atoms/1000 Angstroms^3

_cell_length_a           12.4889
_cell_length_b           17.4518
_cell_length_c           5.3996
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12084 0.00000 0.25000
O O_11_1 0.00000 0.03975 0.25000
O O_11_2 0.31035 0.50000 0.00000
O O_12_1 0.39567 0.40844 0.25000
Si Si2 0.34109 0.32435 0.25000
O O_23_1 0.21157 0.33261 0.25000
O O_23_2 0.37898 0.28078 0.00000
Si Si3 0.11487 0.27042 0.25000
O O_33_1 0.00000 0.31453 0.25000

_iza_sc_Energy_eV_TO2 = 0.203313

_iza_sc_FrameworkDensity = 20.393164

_iza_sc_avgTD10 = 752.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 93 124 154 189 232 277 325 374 428 
1 4 10 20 32 49 73 97 124 157 193 236 281 325 376 434 
1 4 10 19 32 51 72 96 124 155 196 238 278 324 374 436

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
4.6_{2}.4.6_{2}.6.12_{2}
4.6_{2}.4.6_{2}.6.12_{2}

#MMJT_TO_anneal_parms 19 12.488938372 17.451757903 5.399604187 0.120839427 0.000000083 0.341089954 0.324354780 0.114867701 0.270423721 0.039752849 0.310351411 0.395672005 0.408439271 0.211574388 0.332612348 0.378976360 0.280783770 0.000000000 0.314527600 0.203313097
# Graph Descriptor
# 63
# 3
# 10 10 10 
# 6
# 0 5 0
# 0 9 0
# 0 8 1
# 1 0 2
# 1 17 2
# 2 5 2

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63_3_166683 Dupes Run TOTOPOL

CIF file