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CIF file

# This CIF file was created by TO_anneal version 1.007

data_160-2_1_8_bgbmin.cif
# energy = 0.098057
#FD = 20.77 T-atoms/1000 Angstroms^3

_cell_length_a           7.7915
_cell_length_b           7.7915
_cell_length_c           7.7915
_cell_angle_alpha        118.5986
_cell_angle_beta         118.5986
_cell_angle_gamma        118.5986
_symmetry_space_group_name_H-M  'R 3 m'
_symmetry_Int_Tables_number 160
_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 0.42496 0.20304 0.20304
O O_11_1 0.66554 0.66554 0.00000
O O_11_2 0.34221 0.34221 0.14677

_iza_sc_Energy_eV_TO2 = 0.098057

_iza_sc_FrameworkDensity = 20.767027

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4

#MMJT_TO_anneal_parms 8 7.791538043 2.069936099 0.424959625 0.203036591 0.665543057 0.000001799 0.342212227 0.146767156 0.098057334
# Graph Descriptor
# 160-2
# 1
# 3 
# 2
# 0 9 0
# 0 13 0

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160-2_1_8 Dupes Run TOTOPOL

CIF file