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62_3_7301864 Dupes Run TOTOPOL

Structure Data

Name

62_3_7301864

Type Code

n/a

Spacegroup

P n m a

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

20.464

UC volume (Å³)

977.340

avg. TD₁₀

910

Lattice Parameters

5.325

10.880

16.870

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 35 60 85 118 140 182 256 287 337 371 443 586
VS T1	4.6.4.6.5.6
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 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
3.51	2.99	1.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_62_3_7301864_bgbmin.cif
# energy = 0.043642
#FD = 20.46 T-atoms/1000 Angstroms^3

_cell_length_a           5.3251
_cell_length_b           10.8796
_cell_length_c           16.8696
_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 0.24325 0.10740 0.42753
O O_11_1 0.21624 0.25000 0.45307
O O_12_1 0.25003 0.02340 0.50626
O O_12_2 0.00349 0.08699 0.12116
O O_12_3 0.00372 0.06712 0.37358
Si Si2 0.24345 0.00017 0.10061
O O_23_1 0.28593 0.12992 0.64504
Si Si3 0.23480 0.25000 0.69904
O O_33_1 0.44059 0.25000 0.77084

_iza_sc_Energy_eV_TO2 = 0.043642

_iza_sc_FrameworkDensity = 20.463658

_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 5.325113867 10.879588413 16.869622756 0.243252859 0.107397380 0.427525576 0.243450178 0.000170896 0.100605449 0.234798176 0.699039967 0.216239510 0.453074858 0.250031505 0.023397124 0.506257543 0.003491097 0.086989249 0.121163409 0.003720150 0.067117270 0.373577052 0.285934029 0.129915808 0.645039377 0.440586966 0.770844591 0.043641535
# Graph Descriptor
# 62
# 3
# 0 0 7 
# 6
# 0 19 0
# 0 3 1
# 0 15 1
# 0 17 1
# 1 4 2
# 2 6 2