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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_72_bgbmin.cif
# energy = 0.618564
#FD = 29.72 T-atoms/1000 Angstroms^3

_cell_length_a           5.8689
_cell_length_b           5.8689
_cell_length_c           5.8689
_cell_angle_alpha        88.2831
_cell_angle_beta         88.2831
_cell_angle_gamma        88.2831
_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 0.90171 0.53868 0.15039
O O_11_1 0.88729 0.88724 0.44348
O O_11_2 0.68755 0.13843 0.13698

_iza_sc_Energy_eV_TO2 = 0.618564

_iza_sc_FrameworkDensity = 29.720009

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 11 5.868927092 1.540831272 0.901708813 0.538684512 0.150393933 0.887294473 0.887236242 0.443476801 0.687554412 0.138434614 0.136983169 0.618564216
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 43 0
# 0 48 0

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161-2_1_72 Dupes Run TOTOPOL

CIF file