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103_3_6306484 Dupes Run TOTOPOL

Structure Data

Name

103_3_6306484

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

18.508

UC volume (Å³)

1296.759

avg. TD₁₀

871

Lattice Parameters

15.035

5.737

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 33 48 81 124 146 170 220 278 330 376 435 512
VS T1	5.5.5.5_{2}.16_{30}.16_{30}
CS T2	1 4 11 19 34 59 83 109 148 187 218 265 336 401 434 478
VS T2	4.5.5.5.5.5

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_6306484_bgbmin.cif
# energy = 0.473144
#FD = 18.51 T-atoms/1000 Angstroms^3

_cell_length_a           15.0347
_cell_length_b           15.0347
_cell_length_c           5.7368
_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 0.19493 0.27349 0.00000
O O_11_1 0.23031 0.22481 0.24488
O O_12_1 0.09351 0.28828 0.08588
O O_13_1 0.37627 0.20865 0.41924
Si Si2 0.08100 0.38229 0.26768
O O_23_1 0.40278 0.02232 0.32611
O O_23_2 0.12793 0.47797 0.20094
O O_23_3 0.13069 0.36093 0.50765
Si Si3 0.41594 0.12536 0.24784

_iza_sc_Energy_eV_TO2 = 0.473144

_iza_sc_FrameworkDensity = 18.507559

_iza_sc_avgTD10 = 869.667

loop_
_iza_sc_CoordinationSequence
1 4 12 24 33 48 81 124 146 170 220 278 330 376 435 512 
1 4 11 19 34 59 83 109 148 187 218 265 336 401 434 478 
1 4 11 19 34 59 83 109 148 187 218 265 336 401 434 478

loop_
_iza_sc_VertexSymbols
5.5.5.5_{2}.16_{30}.16_{30}
4.5.5.5.5.5
4.5.5.5.5.5

#MMJT_TO_anneal_parms 28 15.034741147 5.736806282 0.194933311 0.273486295 0.081001797 0.382287186 0.267677581 0.415941818 0.125358122 0.247842804 0.230309056 0.224811350 0.244884125 0.093514513 0.288280107 0.085876270 0.376269469 0.208646692 0.419243788 0.402775667 0.022323916 0.326109501 0.127934257 0.477974889 0.200937979 0.130694475 0.360925754 0.507648760 0.473143880
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 25 0
# 0 0 1
# 0 26 2
# 1 5 2
# 1 8 2
# 1 25 2