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151_2_4607582 Dupes Run TOTOPOL

Structure Data

Name

151_2_4607582

Type Code

qua

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

30.441

UC volume (Å³)

394.211

avg. TD₁₀

1232

Lattice Parameters

4.593

21.576

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714
VS T1	6.6.6_{2}.6_{2}.8_{7}.8_{7}

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 1.011

data_151_2_4607582_bgbmin.cif
# energy = 0.417473
#FD = 30.44 T-atoms/1000 Angstroms^3

_cell_length_a           4.5932
_cell_length_b           4.5932
_cell_length_c           21.5758
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.54290 0.45709 0.04115
O O_11_1 0.79571 0.39786 1.00000
O O_11_2 0.26776 0.73224 0.33333
O O_12_1 0.24841 0.15687 0.93818
O O_12_2 0.42423 0.23821 0.56225
Si Si2 0.12805 0.25606 0.45837
O O_22_1 -0.11805 -0.05903 0.50000
O O_22_2 0.39518 0.60482 0.83333

_iza_sc_Energy_eV_TO2 = 0.417473

_iza_sc_FrameworkDensity = 30.440601

_iza_sc_avgTD10 = 1231.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714 
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{7}.8_{7}
6.6.6_{2}.6_{2}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 18 4.593195748 21.575828501 0.542903629 0.457093737 0.041145512 0.128052629 0.256059011 0.458374734 0.397856772 0.732241840 0.248409197 0.156873338 0.938177473 0.424225298 0.238208538 0.562248276 -0.059025543 0.604817205 0.417472862
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 23 0
# 0 26 0
# 0 10 1
# 0 14 1
# 1 24 1
# 1 27 1