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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_21_bgbmin.cif
# energy = 2.309267
#FD = 30.56 T-atoms/1000 Angstroms^3

_cell_length_a           8.6733
_cell_length_b           8.6733
_cell_length_c           8.6733
_cell_angle_alpha        118.6400
_cell_angle_beta         118.6400
_cell_angle_gamma        118.6400
_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 0.69437 0.21025 0.05366
O O_11_1 0.67038 0.49295 0.00254
O O_11_2 0.44453 0.41597 0.07508

_iza_sc_Energy_eV_TO2 = 2.309267

_iza_sc_FrameworkDensity = 30.555863

_iza_sc_avgTD10 = 1337.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 50 84 128 168 222 286 352 420 512 604 688 788

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.7_{3}

#MMJT_TO_anneal_parms 11 8.673294397 2.070659092 0.694370002 0.210246086 0.053658172 0.670379462 0.492946706 0.002540777 0.444534366 0.415966143 0.075082262 2.309266885
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 16 0
# 0 47 0

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161-2_1_21 Dupes Run TOTOPOL

CIF file