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63_4_24962800 Dupes Run TOTOPOL

Structure Data

Name

63_4_24962800

Type Code

BCT

Spacegroup

C m c m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

22.171

UC volume (Å³)

2886.604

avg. TD₁₀

960

Lattice Parameters

16.130

9.824

18.215

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552
VS T1	4.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
3.59	2.15	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_63_4_24962800_bgbmin.cif
# energy = 0.001887
#FD = 22.17 T-atoms/1000 Angstroms^3

_cell_length_a           16.1303
_cell_length_b           9.8244
_cell_length_c           18.2154
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C m c m'
_symmetry_Int_Tables_number 63

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09411 0.49161 0.16519
O O_11_1 0.12434 0.49351 0.25000
O O_11_2 0.00000 0.43417 0.16050
O O_12_1 0.15519 0.39427 0.11796
O O_13_1 0.09740 0.64482 0.13243
Si Si2 0.15584 0.24266 0.08304
O O_23_1 0.24966 0.18336 0.08337
O O_23_2 0.12160 0.24953 -0.00054
O O_24_1 0.40363 0.64444 0.13136
Si Si3 0.34343 0.24315 0.08384
O O_34_1 0.34367 0.39470 0.11896
Si Si4 0.40633 0.49172 0.16484
O O_44_1 0.37765 0.49542 0.25000
O O_44_2 0.50000 0.43246 0.15905

_iza_sc_Energy_eV_TO2 = 0.001887

_iza_sc_FrameworkDensity = 22.171423

_iza_sc_avgTD10 = 959.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552 
1 4 11 24 41 62 90 122 157 200 247 296 354 416 479 552

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 41 16.130336237 9.824384567 18.215354847 0.094105305 0.491611609 0.165186163 0.155840813 0.242657689 0.083038504 0.343425157 0.243146275 0.083844562 0.406326119 0.491717790 0.164840648 0.124336882 0.493507270 0.434166874 0.160503117 0.155185140 0.394268039 0.117960860 0.097403090 0.644817885 0.132428449 0.249662540 0.183364487 0.083370364 0.121599284 0.249532692 -0.000535157 0.403634369 0.644442034 0.131361537 0.343674373 0.394699916 0.118962094 0.377650064 0.495420005 0.432460881 0.159053992 0.001886717
# Graph Descriptor
# 63
# 4
# 0 0 0 0 
# 10
# 0 18 0
# 0 23 0
# 0 0 1
# 0 25 2
# 1 0 2
# 1 17 2
# 1 26 3
# 2 0 3
# 3 18 3
# 3 24 3