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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_760_bgbmin.cif
# energy = 2.463159
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.6693
_cell_length_b           8.6693
_cell_length_c           5.5310
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41630 0.20815 0.67160
O O_11_1 0.34984 0.00000 1.00000
O O_11_2 0.60423 0.20847 0.25000
O O_11_3 0.30461 0.15231 0.41667
O O_11_4 0.31541 0.15771 0.91667

_iza_sc_Energy_eV_TO2 = 2.463159

_iza_sc_FrameworkDensity = 33.333325

_iza_sc_avgTD10 = 1044.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 40 64 96 134 176 221 272 330 392 458 530 614

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 9 8.669309060 5.530991739 0.416295223 0.208147585 0.671604274 0.349837446 0.208466965 0.152306817 0.157707484 2.463158950
# Graph Descriptor
# 179
# 1
# 0 
# 4
# 0 20 0
# 0 29 0
# 0 34 0
# 0 35 0

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179a_1_760 Dupes Run TOTOPOL

CIF file