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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_20_bgbmin.cif
# energy = 0.602182
#FD = 37.21 T-atoms/1000 Angstroms^3

_cell_length_a           24.5236
_cell_length_b           24.5236
_cell_length_c           24.5236
_cell_angle_alpha        5.1791
_cell_angle_beta         5.1791
_cell_angle_gamma        5.1791
_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 0.82686 0.74175 0.02750
O O_11_1 0.60044 0.51037 0.00615
O O_11_2 0.94230 0.05770 0.00000
O O_11_3 0.65072 0.65072 0.01805

_iza_sc_Energy_eV_TO2 = 0.602182

_iza_sc_FrameworkDensity = 37.213579

_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 24.523634552 0.090392697 0.826863099 0.741750461 0.027498109 0.600443644 0.510373792 0.006145247 0.057700857 0.650723759 0.018049956 0.602182186
# Graph Descriptor
# 166-2
# 1
# 0 
# 3
# 0 10 0
# 0 47 0
# 0 79 0

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166-2_1_20 Dupes Run TOTOPOL

CIF file