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119_5_53309633 Dupes Run TOTOPOL

Structure Data

Name

119_5_53309633

Type Code

ATN

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

22.771

UC volume (Å³)

3513.308

avg. TD₁₀

834

Lattice Parameters

12.575

22.217

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
5.23	2.77	1.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_119_5_53309633_bgbmin.cif
# energy = 0.282801
#FD = 22.77 T-atoms/1000 Angstroms^3

_cell_length_a           12.5753
_cell_length_b           12.5753
_cell_length_c           22.2167
_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 0.21013 0.11069 0.03937
O O_11_1 0.25211 0.00000 0.06197
O O_11_2 0.10325 0.10325 0.00000
O O_12_1 0.18089 0.17230 0.09887
O O_13_1 0.15851 0.30243 0.00370
Si Si2 0.12745 0.25467 0.14256
O O_22_1 0.00000 0.27589 0.12635
O O_24_1 0.20555 0.35943 0.13164
O O_25_1 0.29663 0.36204 0.29008
Si Si3 0.24951 0.39058 0.00000
O O_33_1 0.20768 0.50000 0.02473
O O_33_2 0.37270 0.37270 0.00000
O O_34_1 0.38818 0.27565 0.07332
Si Si4 0.33770 0.37103 0.11963
O O_44_1 0.36686 0.50000 0.10444
O O_45_1 0.38780 0.34198 0.18374
Si Si5 0.37915 0.29035 0.25000
O O_55_1 0.50000 0.29005 0.27873
O O_55_2 0.33060 0.16940 0.25000

_iza_sc_Energy_eV_TO2 = 0.282801

_iza_sc_FrameworkDensity = 22.770661

_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 
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
4.6.4.6.6.8

#MMJT_TO_anneal_parms 48 12.575275192 22.216689840 0.210126382 0.110686339 0.039372749 0.127451138 0.254670568 0.142562929 0.249512365 0.390579077 0.000000007 0.337702241 0.371033834 0.119632774 0.379152735 0.290352720 0.249999306 0.252114613 0.061966962 0.103254725 0.180891529 0.172295585 0.098868377 0.158507344 0.302434519 0.003703904 0.275887575 0.126354636 0.205554763 0.359425798 0.131637280 0.296630726 0.362044739 0.290084766 0.207678452 0.024730223 0.372703680 0.388181192 0.275654318 0.073321799 0.366860999 0.104442218 0.387795212 0.341978262 0.183737724 0.290046787 0.278728169 0.169404370 0.282801145
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 14
# 0 13 0
# 0 17 0
# 0 0 1
# 0 17 2
# 1 15 1
# 1 0 3
# 1 26 4
# 2 14 2
# 2 17 2
# 2 17 3
# 3 14 3
# 3 0 4
# 4 16 4
# 4 26 4