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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_13_bgbmin.cif
# energy = 2.887939
#FD = 26.47 T-atoms/1000 Angstroms^3

_cell_length_a           8.6419
_cell_length_b           8.6419
_cell_length_c           8.6419
_cell_angle_alpha        111.6050
_cell_angle_beta         111.6050
_cell_angle_gamma        111.6050
_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 0.80706 0.45911 0.00989
O O_11_1 0.80564 0.35189 0.17818
O O_11_2 0.59975 0.40025 0.00000
O O_11_3 0.45071 0.10911 0.10911

_iza_sc_Energy_eV_TO2 = 2.887939

_iza_sc_FrameworkDensity = 26.469298

_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 8.641876338 1.947874740 0.807061803 0.459112640 0.009893765 0.805644001 0.351892728 0.178178901 0.400246754 0.450711522 0.109112328 2.887938677
# Graph Descriptor
# 166-2
# 1
# 0 
# 3
# 0 10 0
# 0 34 0
# 0 75 0

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166-2_1_13 Dupes Run TOTOPOL

CIF file