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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_78_bgbmin.cif
# energy = 0.291449
#FD = 19.88 T-atoms/1000 Angstroms^3

_cell_length_a           8.4712
_cell_length_b           8.4712
_cell_length_c           8.4712
_cell_angle_alpha        116.1451
_cell_angle_beta         116.1451
_cell_angle_gamma        116.1451
_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 0.80931 0.19069 0.19069
O O_11_1 0.81612 0.18388 0.00000
O O_11_2 0.50000 0.00000 0.00000
O O_11_3 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.291449

_iza_sc_FrameworkDensity = 19.884419

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 5 8.471233963 2.027114158 0.809313481 0.190686510 0.183880463 0.291449288
# Graph Descriptor
# 166-2
# 1
# 12 
# 3
# 0 27 0
# 0 40 0
# 0 47 0

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166-2_1_78 Dupes Run TOTOPOL

CIF file