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138_3_37216269 Dupes Run TOTOPOL

Structure Data

Name

138_3_37216269

Type Code

n/a

Spacegroup

138

P 42/n c m:1

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

20.853

UC volume (Å³)

2301.815

avg. TD₁₀

690

Lattice Parameters

22.474

4.557

90.000

Topological Data

CS and VS

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

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_37216269_bgbmin.cif
# energy = 0.513636
#FD = 20.85 T-atoms/1000 Angstroms^3

_cell_length_a           22.4743
_cell_length_b           22.4743
_cell_length_c           4.5572
_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 0.04354 0.13142 0.44501
O O_11_1 0.09022 0.09022 0.25000
O O_11_2 0.02043 0.11931 0.77443
O O_12_1 0.07729 0.19652 0.55745
Si Si2 0.03900 0.24630 0.75462
O O_22_1 0.02429 0.23727 1.09229
O O_23_1 0.06911 0.31167 0.82427
Si Si3 0.03712 0.36810 0.00000
O O_33_1 0.02847 0.36710 0.35013
O O_33_2 0.07067 0.42933 -0.08960

_iza_sc_Energy_eV_TO2 = 0.513636

_iza_sc_FrameworkDensity = 20.852956

_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 22.474297180 4.557234366 0.043540873 0.131419582 0.445014544 0.039000716 0.246298652 0.754622945 0.037122841 0.368100817 0.000000373 0.090222545 0.020433867 0.119306309 0.774434854 0.077289231 0.196522780 0.557445284 0.024293198 0.237268568 1.092289562 0.069109403 0.311667386 0.824272204 0.028469259 0.367097860 0.350130289 0.429327276 -0.089595372 0.513636173
# Graph Descriptor
# 138
# 3
# 0 0 0 
# 7
# 0 13 0
# 0 29 0
# 0 0 1
# 1 29 1
# 1 1 2
# 2 29 2
# 2 31 2