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62_3_7300144 Dupes Run TOTOPOL

Structure Data

Name

62_3_7300144

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

22.485

UC volume (Å³)

889.495

avg. TD₁₀

910

Lattice Parameters

4.786

10.834

17.154

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 40 60 82 122 158 194 232 270 354 426 468 506
VS T1	5.6_{2}.6.6.6.6
CS T2	1 4 10 19 35 60 85 118 140 182 256 287 337 371 443 586
VS T2	4.6.4.6.5.6
CS T3	1 4 10 21 35 56 88 113 149 193 227 298 332 386 477 519
VS T3	4.6.4.6.5.6

Topological Spheres data

D_i	D_f	D_sf
3.27	2.86	0.91

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_7300144_bgbmin.cif
# energy = 0.047150
#FD = 22.48 T-atoms/1000 Angstroms^3

_cell_length_a           4.7860
_cell_length_b           10.8341
_cell_length_c           17.1545
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25396 0.11395 0.57584
O O_11_1 0.22498 0.25000 0.61474
O O_12_1 0.15428 0.11994 0.48586
O O_12_2 0.06711 0.01362 0.62486
O O_12_3 0.07778 0.07353 -0.07376
Si Si2 0.22651 0.04331 0.40695
O O_23_1 -0.10695 0.12805 0.15556
Si Si3 0.00000 0.25000 0.20129
O O_33_1 -0.16259 0.25000 0.28491

_iza_sc_Energy_eV_TO2 = 0.047150

_iza_sc_FrameworkDensity = 22.484779

_iza_sc_avgTD10 = 908.600

loop_
_iza_sc_CoordinationSequence
1 4 10 19 35 60 85 118 140 182 256 287 337 371 443 586 
1 4 10 21 35 56 88 113 149 193 227 298 332 386 477 519 
1 4 12 24 40 60 82 122 158 194 232 270 354 426 468 506

loop_
_iza_sc_VertexSymbols
4.6.4.6.5.6
4.6.4.6.5.6
5.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 27 4.785983573 10.834072514 17.154514569 0.253960352 0.113954944 0.575841691 0.226507203 0.043312656 0.406952105 0.000000506 0.201293008 0.224977997 0.614743924 0.154281241 0.119935727 0.485860802 0.067108949 0.013622167 0.624861236 0.077777773 0.073528961 -0.073760940 -0.106954955 0.128047253 0.155556815 -0.162591483 0.284911362 0.047149883
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 0 1
# 0 10 1
# 0 13 1
# 1 5 2
# 2 5 2