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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_36_bgbmin.cif
# energy = 1.670868
#FD = 32.82 T-atoms/1000 Angstroms^3

_cell_length_a           5.9544
_cell_length_b           5.9544
_cell_length_c           5.9544
_cell_angle_alpha        70.9430
_cell_angle_beta         70.9430
_cell_angle_gamma        70.9430
_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 0.89640 0.54305 0.03101
O O_11_1 0.56495 0.30565 0.21904
O O_11_2 0.82925 0.82925 0.44883

_iza_sc_Energy_eV_TO2 = 1.670868

_iza_sc_FrameworkDensity = 32.821390

_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 11 5.954442737 1.238189424 0.896404098 0.543053756 0.031014145 0.564953490 0.305654180 0.219037561 0.829251789 0.829251784 0.448829332 1.670868431
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 19 0
# 0 43 0

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161-2_1_36 Dupes Run TOTOPOL

CIF file