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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_22_bgbmin.cif
# energy = 1.338132
#FD = 22.74 T-atoms/1000 Angstroms^3

_cell_length_a           13.4899
_cell_length_b           13.4899
_cell_length_c           13.4899
_cell_angle_alpha        119.3132
_cell_angle_beta         119.3132
_cell_angle_gamma        119.3132
_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 0.86170 0.34887 0.00000
O O_11_1 0.56425 0.43575 0.00000
O O_11_2 0.88876 0.50000 0.11124
O O_11_3 0.79033 0.20967 0.00000
O O_11_4 0.59387 0.00001 0.00001

_iza_sc_Energy_eV_TO2 = 1.338132

_iza_sc_FrameworkDensity = 22.736230

_iza_sc_avgTD10 = 720.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 67 91 119 149 184 225 267 311 359 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.12

#MMJT_TO_anneal_parms 10 13.489923117 2.082408711 0.861700638 0.348866103 0.000000362 0.435745830 0.111242144 0.209674147 0.593865821 0.000007131 1.338132192
# Graph Descriptor
# 166-2
# 1
# 0 
# 4
# 0 23 0
# 0 29 0
# 0 34 0
# 0 75 0

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166-2_1_22 Dupes Run TOTOPOL

CIF file