Viewer

62_3_7301902 Dupes Run TOTOPOL

Structure Data

Name

62_3_7301902

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

22.774

UC volume (Å³)

878.195

avg. TD₁₀

910

Lattice Parameters

5.119

10.567

16.235

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
3.17	2.87	1.14

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_7301902_bgbmin.cif
# energy = 0.097459
#FD = 22.77 T-atoms/1000 Angstroms^3

_cell_length_a           5.1188
_cell_length_b           10.5672
_cell_length_c           16.2354
_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 0.21736 0.10877 0.92359
O O_11_1 0.11826 0.25000 0.94454
O O_12_1 0.25050 0.03094 1.00843
O O_12_2 0.50452 0.11345 0.88153
O O_12_3 0.50399 0.03976 0.63700
Si Si2 0.21341 0.00001 0.60501
O O_23_1 -0.09196 0.12527 0.35131
Si Si3 0.00000 0.25000 0.30081
O O_33_1 -0.18225 0.25000 0.21767

_iza_sc_Energy_eV_TO2 = 0.097459

_iza_sc_FrameworkDensity = 22.774058

_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 5.118800752 10.567176126 16.235377889 0.217362811 0.108768774 0.923593559 0.213407731 0.000013860 0.605011385 0.000000145 0.300813370 0.118256047 0.944538791 0.250496765 0.030944245 1.008425748 0.504515553 0.113451367 0.881533985 0.503990183 0.039758678 0.637000477 -0.091962371 0.125267296 0.351309715 -0.182254833 0.217669711 0.097458591
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 3 1
# 0 16 1
# 0 18 1
# 1 10 2
# 2 5 2