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103_3_3685506 Dupes Run TOTOPOL

Structure Data

Name

103_3_3685506

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

22.821

UC volume (Å³)

1051.667

avg. TD₁₀

901

Lattice Parameters

14.365

5.096

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 36 57 85 117 153 192 236 291 357 417 467 534
VS T1	4.6_{3}.6.6.6_{2}.6_{2}
CS T2	1 4 11 22 36 52 79 122 161 192 234 292 360 422 481 548
VS T2	4.6_{3}.6.6.6_{2}.6_{2}
CS T3	1 4 10 20 33 51 77 109 147 192 227 277 344 411 468 528
VS T3	4.4.6_{2}.8_{6}.6_{3}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
6.59	6.23	1.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_103_3_3685506_bgbmin.cif
# energy = 0.256110
#FD = 22.82 T-atoms/1000 Angstroms^3

_cell_length_a           14.3652
_cell_length_b           14.3652
_cell_length_c           5.0963
_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 0.24750 0.03065 0.00000
O O_11_1 0.19576 -0.03656 0.21333
O O_12_1 0.24038 0.13299 0.15304
O O_13_1 0.35277 0.01264 0.43690
Si Si2 0.29937 0.22698 0.18516
O O_22_1 0.25647 0.31020 0.37433
O O_23_1 0.39073 0.19680 0.34692
Si Si3 0.43299 0.09568 0.41372
O O_33_1 0.49219 0.09159 0.68034

_iza_sc_Energy_eV_TO2 = 0.256110

_iza_sc_FrameworkDensity = 22.820886

_iza_sc_avgTD10 = 899.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 51 77 109 147 192 227 277 344 411 468 528 
1 4 11 22 36 52 79 122 161 192 234 292 360 422 481 548 
1 4 11 22 36 57 85 117 153 192 236 291 357 417 467 534

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{6}.6_{3}.6_{3}
4.6_{3}.6.6.6_{2}.6_{2}
4.6_{3}.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 28 14.365214166 5.096294649 0.247502992 0.030652557 0.299370019 0.226975534 0.185155870 0.432989904 0.095684493 0.413723408 0.195759768 -0.036559475 0.213331354 0.240376372 0.132994721 0.153040297 0.352769305 0.012639150 0.436902966 0.256466470 0.310200152 0.374332339 0.390733625 0.196800192 0.346922283 0.492187411 0.091593849 0.680335242 0.256109578
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 10 2
# 1 25 1
# 1 0 2
# 2 15 2