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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_10_bgbmin.cif
# energy = 4.215996
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.5619
_cell_length_b           7.5619
_cell_length_c           7.5619
_cell_angle_alpha        107.0119
_cell_angle_beta         107.0119
_cell_angle_gamma        107.0119
_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 0.76060 0.29910 0.05549
O O_11_1 0.75125 0.51937 0.00000
O O_11_2 0.78391 0.50000 0.21609
O O_11_3 0.73594 0.12133 0.12133

_iza_sc_Energy_eV_TO2 = 4.215996

_iza_sc_FrameworkDensity = 33.333152

_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 7.561941794 1.867709640 0.760597925 0.299096046 0.055487644 0.751253519 0.519374021 0.000001768 0.216086668 0.735938902 0.121334600 4.215995907
# Graph Descriptor
# 166-2
# 1
# 0 
# 3
# 0 10 0
# 0 29 0
# 0 75 0

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166-2_1_10 Dupes Run TOTOPOL

CIF file