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CIF file

# This CIF file was created by TO_anneal version 1.007

data_217_1_3_bgbmin.cif
# energy = 1.753779
#FD = 19.91 T-atoms/1000 Angstroms^3

_cell_length_a           13.4097
_cell_length_b           13.4097
_cell_length_c           13.4097
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 3 m'
_symmetry_Int_Tables_number 217

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46689 0.34267 0.08084
O O_11_1 0.38512 0.38512 0.15987
O O_11_2 0.42927 0.06467 0.06467
O O_11_3 0.50000 0.23057 0.09991

_iza_sc_Energy_eV_TO2 = 1.753779

_iza_sc_FrameworkDensity = 19.905946

_iza_sc_avgTD10 = 644.000

loop_
_iza_sc_CoordinationSequence
1 4 10 18 27 42 60 78 106 136 162 198 236 270 314 364

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 11 13.409712685 0.466893367 0.342673181 0.080835930 0.385115744 0.159873921 0.429272628 0.064666245 0.499999992 0.230565548 0.099914422 1.753778994
# Graph Descriptor
# 217
# 1
# 0 
# 3
# 0 50 0
# 0 54 0
# 0 91 0

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217_1_3 Dupes Run TOTOPOL

CIF file