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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_505_bgbmin.cif
# energy = 0.172867
#FD = 21.84 T-atoms/1000 Angstroms^3

_cell_length_a           11.6916
_cell_length_b           11.6916
_cell_length_c           11.6916
_cell_angle_alpha        118.2139
_cell_angle_beta         118.2139
_cell_angle_gamma        118.2139
_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 0.89425 0.34448 0.03401
O O_11_1 0.43562 0.10800 0.10800
O O_12_1 0.75230 0.59063 0.00379
O O_12_2 0.99974 0.48323 0.27686
O O_12_3 0.87812 0.46268 0.01046
Si Si2 0.78254 0.63273 0.34009
O O_22_1 0.65285 0.65285 0.34046

_iza_sc_Energy_eV_TO2 = 0.172867

_iza_sc_FrameworkDensity = 21.844621

_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 11.691628757 2.063222349 0.894250501 0.344476431 0.034006888 0.782539080 0.632734931 0.340093483 0.435620831 0.108004877 0.752304401 0.590634554 0.003791693 0.999736231 0.483232514 0.276863855 0.878121735 0.462683028 0.010457495 0.652850839 0.340463846 0.172866575
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 41 0
# 0 16 1
# 0 17 1
# 0 26 1
# 1 47 1

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160-2_2_505 Dupes Run TOTOPOL

CIF file