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199_2_346037 Dupes Run TOTOPOL

Structure Data

Name

199_2_346037

Type Code

n/a

Spacegroup

199

I 21 3

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

13.009

UC volume (Å³)

3689.816

avg. TD₁₀

415

Lattice Parameters

15.453

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240
VS T1	3.6_{2}.4.6_{2}.4.20_{131}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_199_2_346037_bgbmin.cif
# energy = 0.932981
#FD = 13.01 T-atoms/1000 Angstroms^3

_cell_length_a           15.4526
_cell_length_b           15.4526
_cell_length_c           15.4526
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 3'
_symmetry_Int_Tables_number 199

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39547 0.27532 0.25146
O O_11_1 0.50000 0.25000 0.21705
O O_11_2 0.32054 0.33990 0.20673
O O_12_1 0.41984 0.36334 0.28649
Si Si2 0.45108 0.44624 0.32440
O O_22_1 0.49997 0.50000 0.25000
O O_22_2 0.49999 0.39045 0.39042

_iza_sc_Energy_eV_TO2 = 0.932981

_iza_sc_FrameworkDensity = 13.008731

_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 
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_{131}
3.6_{2}.4.6_{2}.4.20_{131}

#MMJT_TO_anneal_parms 18 15.452619330 0.395473797 0.275317206 0.251464800 0.451082789 0.446244291 0.324395304 0.217048816 0.320536057 0.339899140 0.206733149 0.419838989 0.363342734 0.286485203 0.499969375 0.499992908 0.390448298 0.390423422 0.932980737
# Graph Descriptor
# 199
# 2
# 0 0 
# 5
# 0 6 0
# 0 13 0
# 0 0 1
# 1 12 1
# 1 13 1