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CIF file

# This CIF file was created by TO_anneal version 1.009

data_36_2_72_bgbmin.cif
# energy = 0.017552
#FD = 21.90 T-atoms/1000 Angstroms^3

_cell_length_a           7.3880
_cell_length_b           15.1933
_cell_length_c           4.8818
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c 21'
_symmetry_Int_Tables_number 36

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29402 0.30592 0.00000
O O_11_1 0.20483 0.27677 0.28975
O O_11_2 0.50000 0.33810 0.05345
O O_12_1 0.31910 0.11393 0.36758
Si Si2 0.50000 0.05803 0.30118
O O_22_1 0.00000 0.46820 0.47989

_iza_sc_Energy_eV_TO2 = 0.017552

_iza_sc_FrameworkDensity = 21.899066

_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 17 7.387971347 15.193269734 4.881791217 0.294015287 0.305918110 0.058031505 0.301183050 0.204828596 0.276767697 0.289745870 0.338102591 0.053445312 0.319100736 0.113927784 0.367582196 0.468197095 0.479894280 0.017551751
# Graph Descriptor
# 36
# 2
# 0 2 
# 4
# 0 13 0
# 0 24 0
# 0 14 1
# 1 9 1

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36_2_72 Dupes Run TOTOPOL

CIF file