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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_359_bgbmin.cif
# energy = 0.821063
#FD = 22.49 T-atoms/1000 Angstroms^3

_cell_length_a           9.8118
_cell_length_b           9.8118
_cell_length_c           9.8118
_cell_angle_alpha        114.8990
_cell_angle_beta         114.8990
_cell_angle_gamma        114.8990
_symmetry_space_group_name_H-M  'R 3 m'
_symmetry_Int_Tables_number 160
_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 0.87569 0.68887 0.20833
O O_11_1 0.80227 0.46826 0.00475
O O_11_2 0.71708 0.71708 0.11797
O O_12_1 0.87918 0.28159 0.07739
Si Si2 0.94564 0.46862 0.27838
O O_22_1 0.70393 0.38913 0.17332
O O_22_2 0.99912 0.41020 0.41020

_iza_sc_Energy_eV_TO2 = 0.821063

_iza_sc_FrameworkDensity = 22.493762

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

#MMJT_TO_anneal_parms 21 9.811790806 2.005365621 0.875689903 0.688869357 0.208333347 0.945643931 0.468620907 0.278384133 0.802272135 0.468258362 0.004750766 0.717083475 0.117971314 0.879179549 0.281591560 0.077393733 0.703930961 0.389130716 0.173323295 0.999117308 0.410203846 0.821062614
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 17 0
# 0 47 0
# 0 17 1
# 1 17 1
# 1 59 1

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160-2_2_359 Dupes Run TOTOPOL

CIF file