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151_2_4070307 Dupes Run TOTOPOL

Structure Data

Name

151_2_4070307

Type Code

qua

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

30.517

UC volume (Å³)

393.234

avg. TD₁₀

1232

Lattice Parameters

4.586

21.588

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_4070307_bgbmin.cif
# energy = 0.417449
#FD = 30.52 T-atoms/1000 Angstroms^3

_cell_length_a           4.5862
_cell_length_b           4.5862
_cell_length_c           21.5881
_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 0.45652 0.54348 0.12549
O O_11_1 0.39836 0.79672 0.16667
O O_11_2 0.73269 0.26731 0.83333
O O_12_1 0.15739 0.24774 0.22832
O O_12_2 0.23855 0.42468 0.60454
Si Si2 0.25580 0.12790 0.70846
O O_22_1 -0.05869 -0.11738 0.66667
O O_22_2 0.60433 0.39567 0.33333

_iza_sc_Energy_eV_TO2 = 0.417449

_iza_sc_FrameworkDensity = 30.516809

_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 4.586151385 21.588114678 0.456517117 0.543481496 0.125490656 0.255796198 0.127899990 0.708456195 0.796719327 0.267307649 0.157385503 0.247738835 0.228322327 0.238546330 0.424677540 0.604541253 -0.117381182 0.395667855 0.417449219
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 19 0
# 0 21 0
# 0 4 1
# 0 8 1
# 1 20 1
# 1 22 1