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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_63_bgbmin.cif
# energy = 0.022032
#FD = 19.33 T-atoms/1000 Angstroms^3

_cell_length_a           12.0959
_cell_length_b           12.0959
_cell_length_c           12.0959
_cell_angle_alpha        118.1371
_cell_angle_beta         118.1371
_cell_angle_gamma        118.1371
_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 0.70060 0.55778 0.00000
O O_11_1 0.56661 0.43339 0.00000
O O_11_2 0.69929 0.50000 0.30071
O O_11_3 0.75934 0.24066 0.00000
O O_11_4 0.72626 0.72626 0.05223

_iza_sc_Energy_eV_TO2 = 0.022032

_iza_sc_FrameworkDensity = 19.327481

_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

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

#MMJT_TO_anneal_parms 10 12.095914633 2.061881242 0.700603295 0.557784830 0.000000001 0.433394887 0.300711876 0.240662518 0.726260982 0.052226896 0.022031649
# Graph Descriptor
# 166-2
# 1
# 0 
# 4
# 0 34 0
# 0 40 0
# 0 47 0
# 0 79 0

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166-2_1_63 Dupes Run TOTOPOL

CIF file