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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_9_bgbmin.cif
# energy = 2.818945
#FD = 29.59 T-atoms/1000 Angstroms^3

_cell_length_a           9.1284
_cell_length_b           9.1284
_cell_length_c           9.1284
_cell_angle_alpha        39.3037
_cell_angle_beta         39.3037
_cell_angle_gamma        39.3037
_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 0.50006 0.22051 0.02575
O O_11_1 0.80288 0.63625 0.19201
O O_11_2 0.72902 0.27098 0.00000
O O_11_3 0.39487 0.09364 0.09364

_iza_sc_Energy_eV_TO2 = 2.818945

_iza_sc_FrameworkDensity = 29.592613

_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 9.128419019 0.685979341 0.500064856 0.220513940 0.025747550 0.802879429 0.636247587 0.192010794 0.270982687 0.394867360 0.093639342 2.818945298
# Graph Descriptor
# 166-2
# 1
# 0 
# 3
# 0 10 0
# 0 23 0
# 0 85 0

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166-2_1_9 Dupes Run TOTOPOL

CIF file