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158_3_3686899 Dupes Run TOTOPOL

Structure Data

Name

158_3_3686899

Type Code

NPO

Spacegroup

158

P 3 c 1

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

21.490

UC volume (Å³)

837.597

avg. TD₁₀

870

Lattice Parameters

14.807

4.411

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500
VS T1	3.6_{2}.6.6.6.6

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 1.014

data_158_3_3686899_bgbmin.cif
# energy = 0.795894
#FD = 21.49 T-atoms/1000 Angstroms^3

_cell_length_a           14.8069
_cell_length_b           14.8069
_cell_length_c           4.4114
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 c 1'
_symmetry_Int_Tables_number 158

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09312 0.32119 0.00000
O O_11_1 0.19263 0.32285 0.16152
O O_12_1 0.32906 -0.10080 0.13528
O O_13_1 0.00091 0.22432 0.24885
Si Si2 0.43965 0.00780 0.19034
O O_22_1 0.54295 0.01858 0.34777
O O_23_1 0.42252 0.09737 0.35995
Si Si3 0.31678 0.22611 0.00001
O O_33_1 0.31874 0.12872 -0.16359

_iza_sc_Energy_eV_TO2 = 0.795894

_iza_sc_FrameworkDensity = 21.490294

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500 
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 28 14.806870719 4.411364505 0.093124722 0.321186070 0.439652277 0.007796591 0.190338231 0.316784901 0.226105458 0.000006645 0.192627647 0.322849307 0.161518512 0.329056114 -0.100800229 0.135281891 0.000907312 0.224319951 0.248851861 0.542951239 0.018577531 0.347772000 0.422518562 0.097367450 0.359949568 0.318743110 0.128720858 -0.163592750 0.795894414
# Graph Descriptor
# 158
# 3
# 0 0 0 
# 6
# 0 15 0
# 0 1 1
# 0 15 2
# 1 17 1
# 1 19 2
# 2 19 2