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139_5_8124221 Dupes Run TOTOPOL

Structure Data

Name

139_5_8124221

Type Code

AST

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

20.767

UC volume (Å³)

2889.212

avg. TD₁₀

743

Lattice Parameters

9.929

29.307

90.000

Topological Data

CS and VS

CS T1	1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414
VS T1	6.6.6.6.6.6
CS T2	1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427
VS T2	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
6.10	2.34	1.43

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_8124221_bgbmin.cif
# energy = 0.037192
#FD = 20.77 T-atoms/1000 Angstroms^3

_cell_length_a           9.9290
_cell_length_b           9.9290
_cell_length_c           29.3068
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.50000 0.10485
O O_13_1 0.13346 0.50000 0.13659
O O_14_1 0.00000 0.36668 0.07307
Si Si2 0.00000 0.50000 0.25000
O O_25_1 0.00000 0.36498 0.21890
Si Si3 0.28798 0.50000 0.15398
O O_33_1 0.36620 0.36620 0.13584
O O_35_1 0.00000 0.20989 0.29103
Si Si4 0.00000 0.21288 0.05512
O O_44_1 0.13392 0.13392 0.07284
O O_44_2 0.00000 0.21417 0.00000
Si Si5 0.00000 0.20979 0.23603
O O_55_1 0.13338 0.13338 0.21756

_iza_sc_Energy_eV_TO2 = 0.037192

_iza_sc_FrameworkDensity = 20.766973

_iza_sc_avgTD10 = 742.200

loop_
_iza_sc_CoordinationSequence
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414 
1 4 12 18 28 52 78 88 112 162 204 220 254 328 396 414 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427 
1 4 9 19 34 48 66 96 127 151 183 232 281 316 357 427

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6
6.6.6.6.6.6
4.6.4.6.4.6
4.6.4.6.4.6
4.6.4.6.4.6

#MMJT_TO_anneal_parms 24 9.928979556 29.306828117 0.104848625 0.287982342 0.153975389 0.212876797 0.055119396 0.209789351 0.236027703 0.133459637 0.136587881 0.366684904 0.073066719 0.364983929 0.218902239 0.366200072 0.135838052 0.209891942 0.291030328 0.133918487 0.072838376 0.214169413 0.133383413 0.217560508 0.037192201
# Graph Descriptor
# 139
# 5
# 2 13 14 15 15 
# 8
# 0 0 2
# 0 0 3
# 1 0 4
# 2 5 2
# 2 22 4
# 3 4 3
# 3 8 3
# 4 4 4