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CIF file

# This CIF file was created by TO_anneal version 1.009

data_20_2_26370_bgbmin.cif
# energy = 0.001666
#FD = 21.42 T-atoms/1000 Angstroms^3

_cell_length_a           7.3971
_cell_length_b           15.5391
_cell_length_c           4.8747
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2 2 21'
_symmetry_Int_Tables_number 20

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20889 0.19627 0.24306
O O_11_1 0.23285 0.28160 0.43063
O O_11_2 0.00000 0.16503 0.25000
O O_12_1 0.33679 0.12004 0.36032
Si Si2 0.50000 0.05964 0.25000
O O_22_1 0.07282 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.001666

_iza_sc_FrameworkDensity = 21.416365

_iza_sc_avgTD10 = 1052.333

loop_
_iza_sc_CoordinationSequence
1 4 12 23 43 71 97 128 179 226 264 323 404 467 518 602 
1 4 12 26 42 66 102 140 164 216 288 334 372 458 556 620

loop_
_iza_sc_VertexSymbols
5.5.5.5.6.8_{2}
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 15 7.397132290 15.539102430 4.874680701 0.208885756 0.196267199 0.243057861 0.059636422 0.232852079 0.281603718 0.430627798 0.165028504 0.336794138 0.120038915 0.360318997 0.072819562 0.001666183
# Graph Descriptor
# 20
# 2
# 0 2 
# 4
# 0 13 0
# 0 15 0
# 0 0 1
# 1 9 1

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20_2_26370 Dupes Run TOTOPOL

CIF file