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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_65_bgbmin.cif
# energy = 0.602144
#FD = 31.89 T-atoms/1000 Angstroms^3

_cell_length_a           5.7390
_cell_length_b           5.7390
_cell_length_c           5.7390
_cell_angle_alpha        86.7083
_cell_angle_beta         86.7083
_cell_angle_gamma        86.7083
_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 0.81403 0.47005 0.22639
O O_11_1 0.64747 0.24548 0.23757
O O_11_2 0.98242 0.39105 0.00132

_iza_sc_Energy_eV_TO2 = 0.602144

_iza_sc_FrameworkDensity = 31.894639

_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 5.739001574 1.513345287 0.814028220 0.470052260 0.226387565 0.647474576 0.245483238 0.237572915 0.982416972 0.391049788 0.001320261 0.602143665
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 38 0
# 0 43 0

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161-2_1_65 Dupes Run TOTOPOL

CIF file