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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_916_bgbmin.cif
# energy = 0.563651
#FD = 17.08 T-atoms/1000 Angstroms^3

_cell_length_a           14.1118
_cell_length_b           14.1118
_cell_length_c           14.1118
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 3 2'
_symmetry_Int_Tables_number 214

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 -0.02966 0.09024 0.12033
O O_11_1 0.01024 -0.01398 0.12288
O O_11_2 -0.14451 0.10549 0.12500
O O_11_3 0.04026 0.12500 0.20974

_iza_sc_Energy_eV_TO2 = 0.563651

_iza_sc_FrameworkDensity = 17.080288

_iza_sc_avgTD10 = 414.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
3.6_{2}.4.6_{2}.4.20_{107}

#MMJT_TO_anneal_parms 9 14.111787009 -0.029655866 0.090236037 0.120334046 0.010239160 -0.013976252 0.122879931 0.105494074 0.209737533 0.563650805
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 5 0
# 0 21 0
# 0 43 0

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214_1_916 Dupes Run TOTOPOL

CIF file