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119_5_53276798 Dupes Run TOTOPOL

Structure Data

Name

119_5_53276798

Type Code

ATN

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

22.891

UC volume (Å³)

3494.880

avg. TD₁₀

834

Lattice Parameters

12.563

22.142

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
5.05	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_53276798_bgbmin.cif
# energy = 0.281081
#FD = 22.89 T-atoms/1000 Angstroms^3

_cell_length_a           12.5635
_cell_length_b           12.5635
_cell_length_c           22.1417
_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 0.20813 0.11070 0.04075
O O_11_1 0.24713 0.00000 0.06588
O O_11_2 0.10287 0.10287 0.00000
O O_12_1 0.17670 0.17622 0.09809
O O_13_1 0.15699 0.30245 0.00160
Si Si2 0.12729 0.26020 0.14171
O O_22_1 0.00000 0.28475 0.12651
O O_24_1 0.20844 0.36240 0.13110
O O_25_1 0.13883 0.20680 0.20851
Si Si3 0.24859 0.39054 0.00000
O O_33_1 0.20806 0.50000 0.02603
O O_33_2 0.37149 0.37149 0.00000
O O_34_1 0.27583 0.39034 -0.07373
Si Si4 0.34108 0.37128 0.12086
O O_44_1 0.37160 0.50000 0.10554
O O_45_1 0.15828 0.11100 0.31352
Si Si5 0.21056 0.12049 0.24677
O O_55_1 0.21014 0.00000 0.21688
O O_55_2 0.33193 0.16807 0.25000

_iza_sc_Energy_eV_TO2 = 0.281081

_iza_sc_FrameworkDensity = 22.890513

_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 12.563545891 22.141650996 0.208130823 0.110703625 0.040747647 0.127286291 0.260203646 0.141714659 0.248593590 0.390535995 0.000000000 0.341077698 0.371283630 0.120864918 0.210559848 0.120487226 0.246767044 0.247129624 0.065884737 0.102872993 0.176701279 0.176221687 0.098094140 0.156992733 0.302446041 0.001603812 0.284750783 0.126514023 0.208437003 0.362398653 0.131104922 0.138831964 0.206804405 0.208505521 0.208064347 0.026032199 0.371494104 0.275834025 0.390335180 -0.073727077 0.371603010 0.105535689 0.158281917 0.110995321 0.313515895 0.210141991 0.216882265 0.168073167 0.281081308
# 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 0 4
# 2 14 2
# 2 17 2
# 2 17 3
# 3 14 3
# 3 26 4
# 4 13 4
# 4 26 4