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138_3_48083519 Dupes Run TOTOPOL

Structure Data

Name

138_3_48083519

Type Code

n/a

Spacegroup

138

P 42/n c m:1

Energy (eV/TO₂)

0.66

FD (T/1000 Å³)

20.242

UC volume (Å³)

2371.281

avg. TD₁₀

690

Lattice Parameters

21.223

5.264

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_48083519_bgbmin.cif
# energy = 0.661754
#FD = 20.24 T-atoms/1000 Angstroms^3

_cell_length_a           21.2233
_cell_length_b           21.2233
_cell_length_c           5.2645
_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 0.00000 0.10472 0.31366
O O_11_1 0.04060 0.04060 0.75000
O O_11_2 -0.02991 0.13478 0.57154
O O_12_1 -0.05434 0.15485 0.21587
Si Si2 0.03494 0.22925 0.67350
O O_22_1 -0.02434 0.24179 0.86607
O O_23_1 0.08344 0.28295 0.77484
Si Si3 0.04297 0.35087 0.81126
O O_33_1 0.01295 0.35613 1.09746
O O_33_2 0.09087 0.40913 0.76892

_iza_sc_Energy_eV_TO2 = 0.661754

_iza_sc_FrameworkDensity = 20.242193

_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 21.223266741 5.264525334 0.000000426 0.104718755 0.313660371 0.034942631 0.229249743 0.673498580 0.042974947 0.350868990 0.811255618 0.040599663 -0.029907814 0.134778188 0.571540394 -0.054341593 0.154851264 0.215867040 -0.024343616 0.241785697 0.866069366 0.083437482 0.282948591 0.774841269 0.012948443 0.356133752 1.097464980 0.409125814 0.768918787 0.661754249
# Graph Descriptor
# 138
# 3
# 0 0 0 
# 7
# 0 15 0
# 0 29 0
# 0 30 1
# 1 29 1
# 1 0 2
# 2 29 2
# 2 31 2