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138_3_38200594 Dupes Run TOTOPOL

Structure Data

Name

138_3_38200594

Type Code

AWW

Spacegroup

138

P 42/n c m:1

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

19.600

UC volume (Å³)

2448.977

avg. TD₁₀

773

Lattice Parameters

12.271

16.265

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_38200594_bgbmin.cif
# energy = 0.411542
#FD = 19.60 T-atoms/1000 Angstroms^3

_cell_length_a           12.2707
_cell_length_b           12.2707
_cell_length_c           16.2647
_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 0.16357 0.16357 0.16755
O O_11_1 0.11326 0.11326 0.25000
O O_11_2 0.26691 0.23309 0.17740
O O_12_1 0.09762 0.20945 0.08837
O O_13_1 0.03970 0.22304 0.34060
Si Si2 0.09087 0.14963 0.00065
O O_22_1 0.03355 0.13836 0.48721
O O_23_1 0.14543 0.19918 0.91679
Si Si3 0.09701 0.22824 0.82518
O O_33_1 0.14329 0.14329 0.75000
O O_33_2 0.14704 0.35296 0.80695

_iza_sc_Energy_eV_TO2 = 0.411542

_iza_sc_FrameworkDensity = 19.599910

_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 12.270723694 16.264728269 0.163566200 0.163567144 0.167548631 0.090869389 0.149629608 0.000651071 0.097005597 0.228242149 0.825177364 0.113256538 0.233088380 0.177403816 0.097619393 0.209452527 0.088370471 0.039697157 0.223041338 0.340600209 0.033548946 0.138356679 0.487206743 0.145425073 0.199182662 0.916790400 0.143287968 0.352961925 0.806951177 0.411542019
# Graph Descriptor
# 138
# 3
# 0 0 0 
# 8
# 0 13 0
# 0 31 0
# 0 0 1
# 0 20 2
# 1 19 1
# 1 2 2
# 2 14 2
# 2 31 2