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119_4_556216 Dupes Run TOTOPOL

Structure Data

Name

119_4_556216

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

22.339

UC volume (Å³)

2864.938

avg. TD₁₀

1048

Lattice Parameters

17.579

9.271

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 40 60 92 135 190 237 278 336 422 501 585 664
VS T1	5_{2}.6.6.6.6_{2}.16_{6}
CS T2	1 4 10 19 35 63 86 112 163 233 295 359 384 450 577 690
VS T2	4.5.4.6.5.6

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_556216_bgbmin.cif
# energy = 0.646762
#FD = 22.34 T-atoms/1000 Angstroms^3

_cell_length_a           17.5791
_cell_length_b           17.5791
_cell_length_c           9.2709
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15932 0.08555 0.14447
O O_11_1 0.17109 0.00000 0.08284
O O_11_2 0.14436 0.14436 0.00000
O O_12_1 0.41413 0.41525 0.25120
O O_13_1 0.22675 0.10187 0.27010
Si Si2 0.33931 0.41368 0.14788
O O_22_1 0.32339 0.50000 0.09260
O O_22_2 0.35764 0.35764 0.00000
O O_24_1 0.10839 0.22597 0.22476
Si Si3 0.33448 0.22317 0.13662
O O_33_1 0.33954 0.16046 0.25000
O O_34_1 0.25328 0.26469 0.12701
O O_34_2 0.33965 0.15782 0.00704
Si Si4 0.16522 0.28877 0.14118
O O_44_1 0.14622 0.35378 0.25000

_iza_sc_Energy_eV_TO2 = 0.646762

_iza_sc_FrameworkDensity = 22.338943

_iza_sc_avgTD10 = 1047.500

loop_
_iza_sc_CoordinationSequence
1 4 12 25 40 60 92 135 190 237 278 336 422 501 585 664 
1 4 12 25 40 60 92 135 190 237 278 336 422 501 585 664 
1 4 10 19 35 63 86 112 163 233 295 359 384 450 577 690 
1 4 10 19 35 63 86 112 163 233 295 359 384 450 577 690

loop_
_iza_sc_VertexSymbols
5_{2}.6.6.6.6_{2}.16_{6}
5_{2}.6.6.6.6_{2}.16_{6}
4.5.4.6.5.6
4.5.4.6.5.6

#MMJT_TO_anneal_parms 37 17.579124306 9.270921119 0.159320652 0.085551123 0.144474453 0.339306590 0.413675170 0.147882272 0.334478396 0.223172127 0.136615079 0.165221160 0.288765021 0.141184384 0.171088520 0.082836917 0.144358387 0.414125741 0.415248994 0.251203212 0.226753415 0.101866485 0.270098797 0.323387768 0.092597343 0.357641615 0.108388447 0.225966010 0.224764640 0.160459914 0.253277217 0.264693721 0.127009312 0.339650346 0.157824555 0.007041708 0.353778443 0.646762480
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 11
# 0 13 0
# 0 17 0
# 0 26 1
# 0 26 2
# 1 14 1
# 1 17 1
# 1 26 3
# 2 26 2
# 2 0 3
# 2 17 3
# 3 26 3