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138_3_37259078 Dupes Run TOTOPOL

Structure Data

Name

138_3_37259078

Type Code

n/a

Spacegroup

138

P 42/n c m:1

Energy (eV/TO₂)

0.06

FD (T/1000 Å³)

18.035

UC volume (Å³)

2661.453

avg. TD₁₀

690

Lattice Parameters

23.554

4.797

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393
VS T1	4.6.4.6.6.12
CS T2	1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378
VS T2	4.4.4.4.12.16_{2}

Topological Spheres data

D_i	D_f	D_sf
7.11	6.58	1.21

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_138_3_37259078_bgbmin.cif
# energy = 0.063968
#FD = 18.04 T-atoms/1000 Angstroms^3

_cell_length_a           23.5538
_cell_length_b           23.5538
_cell_length_c           4.7973
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n c m:1'
_symmetry_Int_Tables_number 138

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.03760 0.12807 0.12437
O O_11_1 0.08434 0.08434 0.25000
O O_11_2 -0.02074 0.11826 0.30124
O O_12_1 0.06372 0.19242 0.12746
Si Si2 0.03353 0.24897 0.99997
O O_22_1 -0.02712 0.24824 1.16027
O O_23_1 0.06566 0.30710 1.09055
Si Si3 0.03736 0.36933 0.14374
O O_33_1 0.02137 0.37561 0.46948
O O_33_2 0.08124 0.41876 0.05111

_iza_sc_Energy_eV_TO2 = 0.063968

_iza_sc_FrameworkDensity = 18.035183

_iza_sc_avgTD10 = 689.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378 
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.4.4.4.12.16_{2}
4.6.4.6.6.12

#MMJT_TO_anneal_parms 29 23.553801388 4.797319839 0.037604928 0.128065320 0.124365302 0.033530664 0.248972510 0.999965445 0.037363841 0.369329242 0.143740338 0.084340286 -0.020743130 0.118263720 0.301241211 0.063718166 0.192420676 0.127464556 -0.027121260 0.248244352 1.160272636 0.065663401 0.307104116 1.090548297 0.021367278 0.375608811 0.469483962 0.418762067 0.051110113 0.063967769
# Graph Descriptor
# 138
# 3
# 0 0 0 
# 7
# 0 13 0
# 0 29 0
# 0 2 1
# 1 29 1
# 1 1 2
# 2 29 2
# 2 31 2