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62_3_7301898 Dupes Run TOTOPOL

Structure Data

Name

62_3_7301898

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

20.946

UC volume (Å³)

954.821

avg. TD₁₀

910

Lattice Parameters

5.179

10.726

17.189

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 35 56 88 113 149 193 227 298 332 386 477 519
VS T1	4.6.4.6.5.6
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 12 24 40 60 82 122 158 194 232 270 354 426 468 506
VS T3	5.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
3.53	3.22	1.32

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_7301898_bgbmin.cif
# energy = 0.061627
#FD = 20.95 T-atoms/1000 Angstroms^3

_cell_length_a           5.1788
_cell_length_b           10.7263
_cell_length_c           17.1887
_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 0.24490 0.11002 0.92845
O O_11_1 0.34078 0.25000 0.94102
O O_12_1 0.24813 0.04197 1.01186
O O_12_2 0.45503 0.04156 0.87358
O O_12_3 0.45938 0.10918 0.61225
Si Si2 0.24570 0.00022 0.60205
O O_23_1 0.17253 0.12376 0.15149
Si Si3 0.24053 0.25000 0.20007
O O_33_1 0.54929 0.25000 0.22420

_iza_sc_Energy_eV_TO2 = 0.061627

_iza_sc_FrameworkDensity = 20.946354

_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 5.178816993 10.726269903 17.188670213 0.244901716 0.110018268 0.928447349 0.245700262 0.000219347 0.602053712 0.240528711 0.200069155 0.340780777 0.941021053 0.248131543 0.041973079 1.011855107 0.455026246 0.041556352 0.873576931 0.459384592 0.109175380 0.612245147 0.172531732 0.123762426 0.151485678 0.549290621 0.224199680 0.061627403
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 3 1
# 0 16 1
# 0 18 1
# 1 3 2
# 2 5 2