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CIF file

# This CIF file was created by TO_anneal version 1.009

data_80_2_39019_bgbmin.cif
# energy = 0.001473
#FD = 19.35 T-atoms/1000 Angstroms^3

_cell_length_a           9.6366
_cell_length_b           9.6366
_cell_length_c           8.9055
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41'
_symmetry_Int_Tables_number 80

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17925 0.62031 0.00000
O O_11_1 0.32211 0.67179 0.07885
O O_12_1 0.17488 0.45244 0.00000
O O_12_2 0.04887 0.67953 0.09553
Si Si2 0.11920 0.31962 0.09290
O O_22_1 0.17333 0.17839 0.01307

_iza_sc_Energy_eV_TO2 = 0.001473

_iza_sc_FrameworkDensity = 19.346795

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 19 9.636649494 8.905510669 0.179248123 0.620307045 0.119200288 0.319623179 0.092901398 0.322106836 0.671790520 0.078849025 0.174882834 0.452440179 0.000000928 0.048865339 0.679527389 0.095525337 0.173332959 0.178394661 0.013070997 0.001473462
# Graph Descriptor
# 80
# 2
# 0 0 
# 4
# 0 11 0
# 0 0 1
# 0 4 1
# 1 13 1

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80_2_39019 Dupes Run TOTOPOL

CIF file