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158_3_3230195 Dupes Run TOTOPOL

Structure Data

Name

158_3_3230195

Type Code

NPO

Spacegroup

158

P 3 c 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

17.882

UC volume (Å³)

1006.617

avg. TD₁₀

870

Lattice Parameters

15.261

4.991

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
4.87	4.45	1.51

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_158_3_3230195_bgbmin.cif
# energy = 0.010954
#FD = 17.88 T-atoms/1000 Angstroms^3

_cell_length_a           15.2605
_cell_length_b           15.2605
_cell_length_c           4.9911
_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 0.44491 0.43956 0.00000
O O_11_1 0.47568 0.46725 0.31161
O O_12_1 0.33810 0.43591 -0.05838
O O_13_1 0.42994 0.32804 -0.05853
Si Si2 0.22701 0.33927 0.00475
O O_22_1 0.14163 0.34253 -0.18165
O O_23_1 0.23041 0.23595 -0.05748
Si Si3 0.32715 0.22117 0.00249
O O_33_1 0.32401 0.19087 0.31460

_iza_sc_Energy_eV_TO2 = 0.010954

_iza_sc_FrameworkDensity = 17.881601

_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 15.260524124 4.991103569 0.444906424 0.439557754 0.227005336 0.339265933 0.004754330 0.327145412 0.221173948 0.002493440 0.475679074 0.467248132 0.311605067 0.338100411 0.435906098 -0.058379678 0.429939636 0.328039938 -0.058530628 0.141630963 0.342531578 -0.181654313 0.230409678 0.235946442 -0.057483498 0.324012508 0.190867309 0.314598232 0.010954427
# Graph Descriptor
# 158
# 3
# 0 0 0 
# 6
# 0 13 0
# 0 0 1
# 0 0 2
# 1 15 1
# 1 0 2
# 2 19 2