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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_15_bgbmin.cif
# energy = 0.669119
#FD = 22.29 T-atoms/1000 Angstroms^3

_cell_length_a           10.3083
_cell_length_b           10.3083
_cell_length_c           10.3083
_cell_angle_alpha        103.0441
_cell_angle_beta         103.0441
_cell_angle_gamma        103.0441
_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 0.75286 0.31672 0.12189
O O_11_1 0.72404 0.47182 0.00066
O O_11_2 0.76456 0.23544 0.00000
O O_11_3 0.69168 0.19353 0.19353

_iza_sc_Energy_eV_TO2 = 0.669119

_iza_sc_FrameworkDensity = 22.285107

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 59 89 118 152 197 245 292 348 415 481 546

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{7}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 11 10.308299100 1.798458271 0.752855635 0.316723784 0.121892401 0.724037234 0.471815339 0.000660750 0.235438646 0.691681357 0.193534853 0.669118545
# Graph Descriptor
# 166-2
# 1
# 0 
# 3
# 0 10 0
# 0 34 0
# 0 85 0

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166-2_1_15 Dupes Run TOTOPOL

CIF file