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103_3_4444582 Dupes Run TOTOPOL

Structure Data

Name

103_3_4444582

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

19.023

UC volume (Å³)

1261.624

avg. TD₁₀

780

Lattice Parameters

15.327

5.370

90.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 49 66 101 136 164 202 238 276 344 406 452
VS T1	3.6_{2}.6.6.6.6
CS T2	1 4 10 20 31 48 72 102 133 164 190 236 293 345 408 453
VS T2	3.6_{2}.6.6.6.6

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_103_3_4444582_bgbmin.cif
# energy = 0.415556
#FD = 19.02 T-atoms/1000 Angstroms^3

_cell_length_a           15.3273
_cell_length_b           15.3273
_cell_length_c           5.3703
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.38465 0.05658 0.00000
O O_11_1 0.37861 0.01785 0.28320
O O_12_1 0.47714 0.11114 -0.01539
O O_13_1 0.12061 0.30186 0.44879
Si Si2 0.21552 0.50000 0.00441
O O_22_1 0.26393 0.53072 0.26051
O O_23_1 0.40554 0.24833 -0.08919
Si Si3 0.22383 0.30393 0.39109
O O_33_1 0.24560 0.27211 0.10567

_iza_sc_Energy_eV_TO2 = 0.415556

_iza_sc_FrameworkDensity = 19.023222

_iza_sc_avgTD10 = 779.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 31 48 72 102 133 164 190 236 293 345 408 453 
1 4 10 20 31 48 72 102 133 164 190 236 293 345 408 453 
1 4 10 20 34 49 66 101 136 164 202 238 276 344 406 452

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 28 15.327316945 5.370254704 0.384653256 0.056576307 0.215522777 0.499999171 0.004408296 0.223834531 0.303927652 0.391091482 0.378612581 0.017848732 0.283195872 0.477139907 0.111142786 -0.015390065 0.120608945 0.301864252 0.448785339 0.263931725 0.530720354 0.260514609 0.405543283 0.248331526 -0.089186166 0.245604378 0.272110152 0.105666551 0.415556060
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 6 1
# 0 26 2
# 1 11 1
# 1 12 2
# 2 25 2