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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161_1_11_bgbmin.cif
# energy = 1.528129
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.1154
_cell_length_b           7.1154
_cell_length_c           12.3158
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26378 0.40792 0.00000
O O_11_1 0.09184 0.49024 0.00000
O O_11_2 0.15934 0.41067 0.12358

_iza_sc_Energy_eV_TO2 = 1.528129

_iza_sc_FrameworkDensity = 33.333325

_iza_sc_avgTD10 = 1363.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 10 7.115407732 12.315829154 0.263776005 0.407921068 0.091839135 0.490243578 0.000000898 0.159340779 0.410668018 0.123579114 1.528129301
# Graph Descriptor
# 161
# 1
# 0 
# 2
# 0 3 0
# 0 7 0

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161_1_11 Dupes Run TOTOPOL

CIF file