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CIF file

# This CIF file was created by TO_anneal version 1.007

data_214_1_1882_bgbmin.cif
# energy = 3.786687
#FD = 20.77 T-atoms/1000 Angstroms^3

_cell_length_a           13.2209
_cell_length_b           13.2209
_cell_length_c           13.2209
_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 -0.22005 -0.06204 0.13549
O O_11_1 -0.22199 0.08330 0.21397
O O_11_2 -0.11896 0.12500 0.36896
O O_11_3 -0.19259 -0.12500 -0.05741

_iza_sc_Energy_eV_TO2 = 3.786687

_iza_sc_FrameworkDensity = 20.771021

_iza_sc_avgTD10 = 944.000

loop_
_iza_sc_CoordinationSequence
1 4 11 20 32 52 84 122 156 198 264 342 400 454 548 662

loop_
_iza_sc_VertexSymbols
4.14_{24}.6_{4}.6_{4}.6_{4}.6_{4}

#MMJT_TO_anneal_parms 9 13.220903263 -0.220046761 -0.062038020 0.135486666 -0.221988754 0.083303436 0.213970692 0.368957810 -0.057405654 3.786686982
# Graph Descriptor
# 214
# 1
# 0 
# 3
# 0 25 0
# 0 39 0
# 0 42 0

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214_1_1882 Dupes Run TOTOPOL

CIF file