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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_18_bgbmin.cif
# energy = 0.961999
#FD = 85.13 T-atoms/1000 Angstroms^3

_cell_length_a           10.3977
_cell_length_b           10.3977
_cell_length_c           10.3977
_cell_angle_alpha        8.4873
_cell_angle_beta         8.4873
_cell_angle_gamma        8.4873
_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 0.71150 0.34124 0.16733
O O_11_1 0.74813 0.52806 0.03602
O O_11_2 0.92902 0.50000 0.07098
O O_11_3 0.69817 0.30166 0.30166

_iza_sc_Energy_eV_TO2 = 0.961999

_iza_sc_FrameworkDensity = 85.131871

_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

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 11 10.397730081 0.148131675 0.711499527 0.341243626 0.167333804 0.748127907 0.528062224 0.036024858 0.070983759 0.698170858 0.301663986 0.961999326
# Graph Descriptor
# 166-2
# 1
# 0 
# 3
# 0 10 0
# 0 40 0
# 0 85 0

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166-2_1_18 Dupes Run TOTOPOL

CIF file