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138_3_39552499 Dupes Run TOTOPOL

Structure Data

Name

138_3_39552499

Type Code

AWW

Spacegroup

138

P 42/n c m:1

Energy (eV/TO₂)

0.54

FD (T/1000 Å³)

19.873

UC volume (Å³)

2415.398

avg. TD₁₀

773

Lattice Parameters

12.108

16.476

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_39552499_bgbmin.cif
# energy = 0.536737
#FD = 19.87 T-atoms/1000 Angstroms^3

_cell_length_a           12.1080
_cell_length_b           12.1080
_cell_length_c           16.4757
_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 0.16352 0.16352 0.16991
O O_11_1 0.10804 0.10804 0.25000
O O_11_2 0.27578 0.22422 0.18179
O O_12_1 0.19619 0.11766 0.41904
O O_13_1 0.03691 0.21941 1.34196
Si Si2 0.12540 0.12541 0.50249
O O_22_1 0.00008 0.14142 -0.01269
O O_23_1 0.17715 0.16440 0.59017
Si Si3 0.10122 0.22147 0.82670
O O_33_1 0.14011 0.14011 0.75000
O O_33_2 0.15224 0.34776 0.81027

_iza_sc_Energy_eV_TO2 = 0.536737

_iza_sc_FrameworkDensity = 19.872545

_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 12.107971470 16.475741642 0.163520646 0.163521727 0.169910264 0.125398098 0.125411716 0.502492392 0.101220737 0.221466953 0.826695549 0.108040793 0.224221061 0.181787032 0.196185177 0.117656519 0.419041134 0.036913300 0.219411160 1.341957237 0.000075434 0.141421922 -0.012690566 0.177147305 0.164398250 0.590171952 0.140114490 0.347760037 0.810267322 0.536736906
# Graph Descriptor
# 138
# 3
# 0 0 0 
# 8
# 0 13 0
# 0 31 0
# 0 13 1
# 0 20 2
# 1 20 1
# 1 14 2
# 2 14 2
# 2 31 2