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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_569270_bgbmin.cif
# energy = 0.219372
#FD = 19.27 T-atoms/1000 Angstroms^3

_cell_length_a           7.7037
_cell_length_b           7.7037
_cell_length_c           20.9903
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28355 0.19245 0.06769
O O_11_1 0.15428 0.25000 0.12500
O O_11_2 0.18302 0.18302 0.00000
O O_12_1 0.46208 0.32584 0.06466
O O_12_2 0.34100 0.00074 0.09253
Si Si2 0.50000 0.50000 0.10705

_iza_sc_Energy_eV_TO2 = 0.219372

_iza_sc_FrameworkDensity = 19.266048

_iza_sc_avgTD10 = 649.667

loop_
_iza_sc_CoordinationSequence
1 4 8 13 23 38 65 82 107 139 172 205 242 286 347 371 
1 4 6 15 20 38 64 81 106 130 180 195 238 298 320 389

loop_
_iza_sc_VertexSymbols
3.6.3.13_{12}.13_{3}.13_{6}
3.3.6.13_{10}.13_{5}.13_{5}

#MMJT_TO_anneal_parms 14 7.703716460 20.990270034 0.283552018 0.192451185 0.067690915 0.107046193 0.154277927 0.183018326 0.462075072 0.325844194 0.064655670 0.341003989 0.000740796 0.092526843 0.219371512
# Graph Descriptor
# 98
# 2
# 0 5 
# 4
# 0 13 0
# 0 15 0
# 0 0 1
# 0 12 1

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98_2_569270 Dupes Run TOTOPOL

CIF file