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62_3_7300959 Dupes Run TOTOPOL

Structure Data

Name

62_3_7300959

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

22.467

UC volume (Å³)

890.189

avg. TD₁₀

910

Lattice Parameters

4.796

10.781

17.216

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 21 35 56 88 113 149 193 227 298 332 386 477 519
VS T2	4.6.4.6.5.6
CS T3	1 4 10 19 35 60 85 118 140 182 256 287 337 371 443 586
VS T3	4.6.4.6.5.6

Topological Spheres data

D_i	D_f	D_sf
3.27	2.92	0.89

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_7300959_bgbmin.cif
# energy = 0.048150
#FD = 22.47 T-atoms/1000 Angstroms^3

_cell_length_a           4.7960
_cell_length_b           10.7811
_cell_length_c           17.2163
_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 0.25818 0.11342 0.92345
O O_11_1 0.21337 0.25000 0.88573
O O_12_1 0.16822 0.11692 0.01398
O O_12_2 0.42644 -0.01015 1.37601
O O_12_3 0.41560 -0.07837 0.07788
Si Si2 0.22608 0.04210 0.09397
O O_23_1 0.39192 0.12746 0.15616
Si Si3 0.00001 0.25000 0.29842
O O_33_1 0.33726 0.25000 0.28479

_iza_sc_Energy_eV_TO2 = 0.048150

_iza_sc_FrameworkDensity = 22.467226

_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 4.795980159 10.781108469 17.216296895 0.258179674 0.113419964 0.923448528 0.226082991 0.042099577 0.093967606 0.000014286 0.298415939 0.213374971 0.885728661 0.168221146 0.116915468 0.013978323 0.426436934 -0.010147650 1.376010849 0.415603064 -0.078374812 0.077882913 0.391917112 0.127463723 0.156160995 0.337263238 0.284788010 0.048149696
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 1 1
# 0 10 1
# 0 13 1
# 1 5 2
# 2 5 2