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199_2_718428 Dupes Run TOTOPOL

Structure Data

Name

199_2_718428

Type Code

ANA

Spacegroup

199

I 21 3

Energy (eV/TO₂)

0.44

FD (T/1000 Å³)

20.362

UC volume (Å³)

2357.310

avg. TD₁₀

934

Lattice Parameters

13.309

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 60 87 118 154 196 242 292 345 406 471 540
VS T1	4.4.6.6.8_{4}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
4.03	2.65	2.65

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_199_2_718428_bgbmin.cif
# energy = 0.436918
#FD = 20.36 T-atoms/1000 Angstroms^3

_cell_length_a           13.3088
_cell_length_b           13.3088
_cell_length_c           13.3088
_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 0.16899 0.39082 0.11819
O O_12_1 0.28931 0.38335 0.16379
O O_12_2 0.35805 0.36950 0.00258
O O_12_3 0.35829 0.21150 0.10035
O O_12_4 0.13965 0.49997 0.12948
Si Si2 0.38401 0.33070 0.10880

_iza_sc_Energy_eV_TO2 = 0.436918

_iza_sc_FrameworkDensity = 20.362305

_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 
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}
4.4.6.6.8_{4}.8_{4}

#MMJT_TO_anneal_parms 19 13.308775606 0.168987503 0.390821947 0.118194056 0.384006699 0.330702923 0.108799500 0.289311291 0.383349703 0.163787689 0.358053099 0.369500602 0.002581200 0.358290341 0.211495466 0.100353401 0.139645206 0.499970751 0.129481452 0.436918023
# Graph Descriptor
# 199
# 2
# 0 0 
# 4
# 0 0 1
# 0 9 1
# 0 13 1
# 0 21 1