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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_816_bgbmin.cif
# energy = 4.141312
#FD = 21.40 T-atoms/1000 Angstroms^3

_cell_length_a           13.0894
_cell_length_b           13.0894
_cell_length_c           13.0894
_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 -0.24573 -0.05781 0.16286
O O_11_1 -0.17972 0.00000 0.25000
O O_11_2 -0.24819 0.07794 0.20118
O O_11_3 -0.37500 -0.08319 0.16681

_iza_sc_Energy_eV_TO2 = 4.141312

_iza_sc_FrameworkDensity = 21.403459

_iza_sc_avgTD10 = 906.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 28 46 76 117 161 192 254 333 405 446 536 651

loop_
_iza_sc_VertexSymbols
4.7_{5}.4.7_{5}.4.14_{3}

#MMJT_TO_anneal_parms 9 13.089380525 -0.245734997 -0.057813580 0.162857168 -0.179722867 -0.248191288 0.077937288 0.201177759 0.166812326 4.141312228
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 4 0
# 0 25 0
# 0 30 0

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214_1_816 Dupes Run TOTOPOL

CIF file