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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_12_bgbmin.cif
# energy = 0.699165
#FD = 26.53 T-atoms/1000 Angstroms^3

_cell_length_a           9.2485
_cell_length_b           9.2485
_cell_length_c           9.2485
_cell_angle_alpha        114.7569
_cell_angle_beta         114.7569
_cell_angle_gamma        114.7569
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.59764 0.28838 0.10092
O O_11_1 0.79102 0.60572 0.14032
O O_11_2 0.68315 0.50000 0.31685
O O_11_3 0.47247 0.10184 0.10184

_iza_sc_Energy_eV_TO2 = 0.699165

_iza_sc_FrameworkDensity = 26.526270

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 59 89 118 152 197 245 292 348 415 481 546

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{7}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 11 9.248538342 2.002886489 0.597644828 0.288376819 0.100917340 0.791017014 0.605717872 0.140324995 0.316850014 0.472470397 0.101844177 0.699165166
# Graph Descriptor
# 166-2
# 1
# 0 
# 3
# 0 10 0
# 0 29 0
# 0 85 0

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166-2_1_12 Dupes Run TOTOPOL

CIF file