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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_528_bgbmin.cif
# energy = 0.441460
#FD = 23.73 T-atoms/1000 Angstroms^3

_cell_length_a           11.8096
_cell_length_b           11.8096
_cell_length_c           11.8096
_cell_angle_alpha        118.5831
_cell_angle_beta         118.5831
_cell_angle_gamma        118.5831
_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 0.59902 0.45563 0.15450
O O_11_1 0.41092 0.41092 0.09465
O O_12_1 0.58254 0.44627 0.00806
O O_12_2 0.98645 0.43466 0.16580
O O_12_3 0.83541 0.55858 0.00074
Si Si2 0.78249 0.64361 0.07795
O O_22_1 0.72533 0.72533 0.01848

_iza_sc_Energy_eV_TO2 = 0.441460

_iza_sc_FrameworkDensity = 23.728265

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515 
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 21 11.809603165 2.069665936 0.599024136 0.455625856 0.154503016 0.782485116 0.643614351 0.077948536 0.410916461 0.094654488 0.582543194 0.446268302 0.008055648 0.986445428 0.434662757 0.165800749 0.835414507 0.558578961 0.000736098 0.725325408 0.018475777 0.441460459
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 47 0
# 0 0 1
# 0 16 1
# 0 17 1
# 1 47 1

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160-2_2_528 Dupes Run TOTOPOL

CIF file