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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161_1_8_bgbmin.cif
# energy = 1.227415
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.5493
_cell_length_b           7.5493
_cell_length_c           10.9417
_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 0.43005 0.21635 0.00000
O O_11_1 0.56213 0.12426 0.06336
O O_11_2 0.20516 0.00770 0.03284

_iza_sc_Energy_eV_TO2 = 1.227415

_iza_sc_FrameworkDensity = 33.330870

_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 7.549266905 10.941721523 0.430054539 0.216348832 0.562126978 0.124260767 0.063357874 0.205163364 0.007701232 0.032837274 1.227415402
# Graph Descriptor
# 161
# 1
# 0 
# 2
# 0 2 0
# 0 11 0

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161_1_8 Dupes Run TOTOPOL

CIF file