Viewer

62_3_7301897 Dupes Run TOTOPOL

Structure Data

Name

62_3_7301897

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

18.855

UC volume (Å³)

1060.704

avg. TD₁₀

799

Lattice Parameters

4.840

12.127

18.070

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454
VS T1	4.5.4.5.12_{2}.0
CS T2	1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438
VS T2	5_{2}.6_{2}.6.6.6.6
CS T3	1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519
VS T3	4.5.4.5.6.12_{2}

Topological Spheres data

D_i	D_f	D_sf
5.94	5.57	0.81

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_7301897_bgbmin.cif
# energy = 0.046852
#FD = 18.86 T-atoms/1000 Angstroms^3

_cell_length_a           4.8404
_cell_length_b           12.1267
_cell_length_c           18.0705
_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 0.17526 0.12837 1.00000
O O_11_1 0.29075 0.25000 1.01719
O O_12_1 0.27732 -0.05402 0.57508
O O_12_2 0.34883 0.07939 0.93093
O O_12_3 0.34628 0.13536 0.51665
Si Si2 0.18078 0.07417 0.58202
O O_23_1 0.26404 0.13648 0.65921
Si Si3 0.34437 0.25000 0.70272
O O_33_1 0.17525 0.25000 0.78045

_iza_sc_Energy_eV_TO2 = 0.046852

_iza_sc_FrameworkDensity = 18.855366

_iza_sc_avgTD10 = 798.200

loop_
_iza_sc_CoordinationSequence
1 4 10 17 32 54 73 103 121 160 228 249 292 322 388 519 
1 4 10 20 31 49 78 98 131 169 197 263 290 335 417 454 
1 4 12 22 34 50 70 110 140 166 200 236 312 374 402 438

loop_
_iza_sc_VertexSymbols
4.5.4.5.6.12_{2}
4.5.4.5.12_{2}.0
5_{2}.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 27 4.840398647 12.126743285 18.070480860 0.175258644 0.128366368 0.999999857 0.180778639 0.074167226 0.582017110 0.344373074 0.702724384 0.290754733 1.017193050 0.277317150 -0.054017529 0.575077331 0.348831045 0.079387615 0.930932338 0.346277806 0.135356119 0.516645748 0.264044213 0.136480437 0.659211390 0.175246776 0.780451601 0.046852348
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 3 1
# 0 16 1
# 0 18 1
# 1 0 2
# 2 6 2