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181_2_5113506 Dupes Run TOTOPOL

Structure Data

Name

181_2_5113506

Type Code

n/a

Spacegroup

181

P 64 2 2

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

33.333

UC volume (Å³)

719.999

avg. TD₁₀

1635

Lattice Parameters

6.742

18.289

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 25 49 86 135 197 274 355 463 579 696 851 1002 1145
VS T1	4.6.6.6.6.6
CS T2	1 4 11 26 52 93 146 204 282 375 474 595 730 858 1016 1186
VS T2	4.6_{2}.6.8.6.8_{3}

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 1.009

data_181_2_5113506_bgbmin.cif
# energy = 0.961730
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.7423
_cell_length_b           6.7423
_cell_length_c           18.2888
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.51008 0.25515 0.05849
O O_11_1 0.50000 0.00000 0.07290
O O_11_2 0.68257 0.36514 0.00000
O O_12_1 0.71260 0.50996 0.10697
O O_12_2 0.91184 0.24970 0.00822
Si Si2 0.99666 0.75847 0.09358
O O_22_1 1.00000 1.00000 0.09130
O O_22_2 0.82322 0.17678 0.16667

_iza_sc_Energy_eV_TO2 = 0.961730

_iza_sc_FrameworkDensity = 33.333301

_iza_sc_avgTD10 = 1634.000

loop_
_iza_sc_CoordinationSequence
1 4 11 25 49 86 135 197 274 355 463 579 696 851 1002 1145 
1 4 11 26 52 93 146 204 282 375 474 595 730 858 1016 1186

loop_
_iza_sc_VertexSymbols
4.6.6.6.6.6
4.6_{2}.6.8.6.8_{3}

#MMJT_TO_anneal_parms 18 6.742308997 18.288790206 0.510083755 0.255147515 0.058487840 0.996660446 0.758469973 0.093576032 0.072895894 0.365142150 0.712599087 0.509964657 0.106973309 0.911843870 0.249698415 0.008218867 0.091300264 0.176783599 0.961729640
# Graph Descriptor
# 181
# 2
# 0 0 
# 6
# 0 8 0
# 0 34 0
# 0 0 1
# 0 20 1
# 1 12 1
# 1 31 1