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103_3_3635750 Dupes Run TOTOPOL

Structure Data

Name

103_3_3635750

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.274

UC volume (Å³)

1474.707

avg. TD₁₀

780

Lattice Parameters

17.093

5.047

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
7.81	7.50	1.68

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_103_3_3635750_bgbmin.cif
# energy = 0.009812
#FD = 16.27 T-atoms/1000 Angstroms^3

_cell_length_a           17.0932
_cell_length_b           17.0932
_cell_length_c           5.0473
_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 0.33553 0.05019 0.00000
O O_11_1 0.32339 -0.02464 0.19311
O O_12_1 0.42323 0.08579 0.03636
O O_13_1 0.27230 0.11788 0.07817
Si Si2 0.44991 0.17700 0.01119
O O_22_1 0.47875 0.19495 -0.28730
O O_23_1 0.37531 0.23272 0.07809
Si Si3 0.28389 0.21089 0.02357
O O_33_1 0.22840 0.26215 0.21713

_iza_sc_Energy_eV_TO2 = 0.009812

_iza_sc_FrameworkDensity = 16.274470

_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 17.093177879 5.047295830 0.335533390 0.050194827 0.449914370 0.176998661 0.011188029 0.283886772 0.210894161 0.023569356 0.323393698 -0.024642602 0.193111000 0.423230357 0.085793562 0.036358010 0.272299902 0.117878775 0.078171169 0.478745231 0.194951005 -0.287304017 0.375309153 0.232720754 0.078094143 0.228401142 0.262148177 0.217128855 0.009811637
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 0 2
# 1 15 1
# 1 0 2
# 2 25 2