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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_534_bgbmin.cif
# energy = 0.834427
#FD = 30.67 T-atoms/1000 Angstroms^3

_cell_length_a           8.6673
_cell_length_b           8.6673
_cell_length_c           8.6673
_cell_angle_alpha        114.1445
_cell_angle_beta         114.1445
_cell_angle_gamma        114.1445
_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 0.60061 0.40329 0.15732
O O_11_1 0.35603 0.35603 0.04984
O O_12_1 0.70447 0.53690 0.12055
O O_12_2 0.80108 0.62046 0.43980
O O_12_3 0.62029 0.20978 0.03079
Si Si2 0.83782 0.64049 0.08353
O O_22_1 0.88539 0.88539 0.19138

_iza_sc_Energy_eV_TO2 = 0.834427

_iza_sc_FrameworkDensity = 30.666519

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529 
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 21 8.667311230 1.992198080 0.600605041 0.403291872 0.157315769 0.837823017 0.640492151 0.083528395 0.356029628 0.049841792 0.704472449 0.536904772 0.120550651 0.801079038 0.620457356 0.439801163 0.620285939 0.209783311 0.030787787 0.885386114 0.191383030 0.834427005
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 47 0
# 0 0 1
# 0 17 1
# 0 26 1
# 1 47 1

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160-2_2_534 Dupes Run TOTOPOL

CIF file