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176_3_2657048 Dupes Run TOTOPOL

Structure Data

Name

176_3_2657048

Type Code

n/a

Spacegroup

176

P 63/m

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

27.531

UC volume (Å³)

1307.649

avg. TD₁₀

994

Lattice Parameters

13.821

7.904

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 25 42 65 94 128 167 209 258 313 374 441 511 586
VS T1	6.6_{2}.6.6_{2}.6_{2}.6_{2}
CS T2	1 4 11 24 43 66 93 125 164 209 260 313 370 435 506 585
VS T2	4.6_{2}.6.6_{2}.6.6_{2}
CS T3	1 4 11 24 41 64 91 123 161 203 252 305 362 427 495 571
VS T3	4.6_{2}.6.6.6.6

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_176_3_2657048_bgbmin.cif
# energy = 0.148109
#FD = 27.53 T-atoms/1000 Angstroms^3

_cell_length_a           13.8212
_cell_length_b           13.8212
_cell_length_c           7.9044
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.56301 0.43698 0.06273
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.52129 0.38275 0.25000
O O_12_1 -0.15979 0.30395 0.06628
O O_12_2 0.54259 0.34600 -0.08032
Si Si2 0.19964 0.42850 0.06529
O O_22_1 0.22901 0.39849 0.25000
O O_23_1 0.07257 0.32979 0.00262
Si Si3 0.19838 0.00000 0.06370
O O_33_1 0.07524 -0.10773 0.07970
O O_33_2 0.23999 0.05865 0.25000

_iza_sc_Energy_eV_TO2 = 0.148109

_iza_sc_FrameworkDensity = 27.530626

_iza_sc_avgTD10 = 993.333

loop_
_iza_sc_CoordinationSequence
1 4 12 25 42 65 94 128 167 209 258 313 374 441 511 586 
1 4 11 24 43 66 93 125 164 209 260 313 370 435 506 585 
1 4 11 24 41 64 91 123 161 203 252 305 362 427 495 571

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6_{2}.6_{2}
4.6_{2}.6.6_{2}.6.6_{2}
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 29 13.821156471 7.904365492 0.563013610 0.436984803 0.062727791 0.199638399 0.428503493 0.065288920 0.198375543 0.000000036 0.063695056 0.521286869 0.382750284 -0.159792568 0.303952900 0.066278674 0.542588058 0.345998790 -0.080318417 0.229012108 0.398494194 0.072572790 0.329786768 0.002619547 0.075242678 -0.107731505 0.079697440 0.239991941 0.058653023 0.148109139
# Graph Descriptor
# 176
# 3
# 0 0 0 
# 8
# 0 10 0
# 0 15 0
# 0 10 1
# 0 11 1
# 1 15 1
# 1 1 2
# 2 11 2
# 2 15 2