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138_3_40398166 Dupes Run TOTOPOL

Structure Data

Name

138_3_40398166

Type Code

AWW

Spacegroup

138

P 42/n c m:1

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

22.339

UC volume (Å³)

2148.676

avg. TD₁₀

773

Lattice Parameters

12.112

14.646

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 50 74 97 123 158 198 237 281 336 394 447
VS T1	4.4.4.6.6.6
CS T2	1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444
VS T2	4.4.6.6.6.8

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_138_3_40398166_bgbmin.cif
# energy = 0.796445
#FD = 22.34 T-atoms/1000 Angstroms^3

_cell_length_a           12.1122
_cell_length_b           12.1122
_cell_length_c           14.6462
_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 0.15948 0.17086 0.35238
O O_11_1 0.18001 0.18001 0.25000
O O_11_2 0.23778 0.26222 0.40328
O O_12_1 0.03899 0.18755 1.11901
O O_13_1 -0.03798 0.21614 0.82653
Si Si2 0.00000 0.17851 0.51237
O O_22_1 0.09241 0.08897 0.01711
O O_23_1 0.08821 0.22927 0.93502
Si Si3 0.09071 0.24240 0.82379
O O_33_1 0.15502 0.15502 0.75000
O O_33_2 0.12903 0.37097 0.80158

_iza_sc_Energy_eV_TO2 = 0.796445

_iza_sc_FrameworkDensity = 22.339287

_iza_sc_avgTD10 = 772.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444 
1 4 9 17 30 50 74 97 123 158 198 237 281 336 394 447 
1 4 10 20 33 50 72 98 128 162 200 241 285 333 386 444

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.8
4.4.4.6.6.6
4.4.6.6.6.8

#MMJT_TO_anneal_parms 29 12.112205451 14.646217289 0.159479723 0.170858488 0.352379604 0.000000013 0.178505771 0.512365491 0.090706325 0.242404400 0.823786689 0.180005957 0.262216656 0.403279516 0.038992682 0.187547222 1.119012823 -0.037984238 0.216136174 0.826534207 0.092406331 0.088965466 0.017114583 0.088213273 0.229270515 0.935016783 0.155018288 0.370967015 0.801579342 0.796444757
# Graph Descriptor
# 138
# 3
# 0 0 0 
# 8
# 0 13 0
# 0 31 0
# 0 20 1
# 0 30 2
# 1 20 1
# 1 30 2
# 2 14 2
# 2 31 2