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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_13_bgbmin.cif
# energy = 3.393384
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.8903
_cell_length_b           5.8903
_cell_length_c           5.8903
_cell_angle_alpha        104.6484
_cell_angle_beta         104.6484
_cell_angle_gamma        104.6484
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161
_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 0.70565 0.16891 0.16888
O O_11_1 0.72611 0.42416 0.00267
O O_11_2 0.53158 0.36535 0.17703

_iza_sc_Energy_eV_TO2 = 3.393384

_iza_sc_FrameworkDensity = 33.331760

_iza_sc_avgTD10 = 1421.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 50 86 128 182 240 310 382 470 558 662 766 886

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.9

#MMJT_TO_anneal_parms 11 5.890324849 1.826458307 0.705648976 0.168910164 0.168884986 0.726110737 0.424163288 0.002674499 0.531576179 0.365352925 0.177028912 3.393383794
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 15 0
# 0 38 0

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161-2_1_13 Dupes Run TOTOPOL

CIF file