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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_33_bgbmin.cif
# energy = 0.925435
#FD = 0.02 T-atoms/1000 Angstroms^3

_cell_length_a           334.5827
_cell_length_b           334.5827
_cell_length_c           334.5827
_cell_angle_alpha        119.9974
_cell_angle_beta         119.9974
_cell_angle_gamma        119.9974
_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 0.18692 0.18180 0.17629
O O_11_1 0.99246 0.00754 0.00000
O O_11_2 0.50621 0.50000 0.49379
O O_11_3 0.26426 0.26426 0.25500
O O_11_4 0.16697 0.16060 0.16060

_iza_sc_Energy_eV_TO2 = 0.925435

_iza_sc_FrameworkDensity = 0.024042

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0

#MMJT_TO_anneal_parms 11 334.582722672 2.094349535 0.186924844 0.181796868 0.176285956 0.007536261 0.493793020 0.264259377 0.255001293 0.166973848 0.160602134 0.925434515
# Graph Descriptor
# 166-2
# 1
# 0 
# 4
# 0 23 0
# 0 29 0
# 0 79 0
# 0 85 0

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166-2_1_33 Dupes Run TOTOPOL

CIF file