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CIF file

# This CIF file was created by TO_anneal version 1.007

data_206_1_152_bgbmin.cif
# energy = 0.555267
#FD = 19.34 T-atoms/1000 Angstroms^3

_cell_length_a           13.5390
_cell_length_b           13.5390
_cell_length_c           13.5390
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I a -3'
_symmetry_Int_Tables_number 206

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17035 0.38920 0.10557
O O_11_1 0.28759 0.37574 0.12426
O O_11_2 0.38653 0.34908 0.00000

_iza_sc_Energy_eV_TO2 = 0.555267

_iza_sc_FrameworkDensity = 19.341023

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540

loop_
_iza_sc_VertexSymbols
4.4.6.6.8_{4}.8_{4}

#MMJT_TO_anneal_parms 10 13.539021124 0.170348798 0.389199209 0.105567864 0.287586260 0.375743983 0.124256006 0.386534037 0.349076624 0.000000072 0.555267055
# Graph Descriptor
# 206
# 1
# 0 
# 2
# 0 45 0
# 0 52 0

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206_1_152 Dupes Run TOTOPOL

CIF file