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119_4_552748 Dupes Run TOTOPOL

Structure Data

Name

119_4_552748

Type Code

ATN

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

18.583

UC volume (Å³)

3444.069

avg. TD₁₀

834

Lattice Parameters

18.066

10.553

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477
VS T1	4.6.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
5.53	3.61	1.53

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_4_552748_bgbmin.cif
# energy = 0.011354
#FD = 18.58 T-atoms/1000 Angstroms^3

_cell_length_a           18.0655
_cell_length_b           18.0655
_cell_length_c           10.5529
_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 0.20641 0.08933 0.00185
O O_11_1 0.20221 0.00000 0.00130
O O_11_2 0.12328 0.12328 0.00000
O O_12_1 0.11792 0.25079 0.12206
O O_13_1 0.24892 0.11751 0.12801
Si Si2 0.08937 0.29332 0.24794
O O_22_1 0.00000 0.29779 0.24739
O O_22_2 0.12365 0.37635 0.25000
O O_24_1 0.11735 0.24879 0.37209
Si Si3 0.41067 0.20646 0.24800
O O_33_1 0.50000 0.20212 0.24777
O O_33_2 0.37659 0.12341 0.25000
O O_34_1 0.38216 0.24895 0.12211
Si Si4 0.29355 0.41072 0.00162
O O_44_1 0.29786 0.50000 0.00110
O O_44_2 0.37664 0.37664 0.00000

_iza_sc_Energy_eV_TO2 = 0.011354

_iza_sc_FrameworkDensity = 18.582596

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
4.6.4.6.6.8
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 38 18.065513974 10.552927536 0.206410095 0.089327375 0.001852808 0.089369528 0.293322545 0.247935344 0.410666440 0.206459205 0.248001922 0.293549213 0.410722956 0.001621291 0.202205903 0.001303013 0.123276527 0.117920946 0.250788917 0.122057089 0.248917697 0.117510100 0.128013076 0.297792899 0.247394350 0.376345766 0.117349368 0.248787237 0.372091516 0.202121787 0.247771187 0.123408687 0.382161256 0.248945646 0.122109306 0.297859965 0.001097076 0.376636666 0.011353942
# Graph Descriptor
# 119
# 4
# 0 0 0 0 
# 12
# 0 13 0
# 0 17 0
# 0 17 1
# 0 26 2
# 1 15 1
# 1 26 1
# 1 26 3
# 2 16 2
# 2 26 2
# 2 17 3
# 3 14 3
# 3 17 3