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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_37_bgbmin.cif
# energy = 1.320755
#FD = 30.77 T-atoms/1000 Angstroms^3

_cell_length_a           5.8823
_cell_length_b           5.8823
_cell_length_c           5.8823
_cell_angle_alpha        79.8473
_cell_angle_beta         79.8473
_cell_angle_gamma        79.8473
_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 0.64347 0.64250 0.00025
O O_11_1 0.31088 0.31087 0.00028
O O_11_2 0.89609 0.68105 0.08132

_iza_sc_Energy_eV_TO2 = 1.320755

_iza_sc_FrameworkDensity = 30.771353

_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 5.882316566 1.393598190 0.643472740 0.642500352 0.000248341 0.310881633 0.310871848 0.000281022 0.896092720 0.681048001 0.081324186 1.320754732
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 19 0
# 0 48 0

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161-2_1_37 Dupes Run TOTOPOL

CIF file