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171_2_322241 Dupes Run TOTOPOL

Structure Data

Name

171_2_322241

Type Code

n/a

Spacegroup

171

P 62

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

24.310

UC volume (Å³)

493.628

avg. TD₁₀

1066

Lattice Parameters

6.445

13.723

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677
VS T1	4.4.6_{2}.8.6_{2}.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 1.009

data_171_2_322241_bgbmin.cif
# energy = 0.956550
#FD = 24.31 T-atoms/1000 Angstroms^3

_cell_length_a           6.4449
_cell_length_b           6.4449
_cell_length_c           13.7226
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62'
_symmetry_Int_Tables_number 171

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34706 0.13208 0.00000
O O_11_1 0.50000 0.50000 0.30219
O O_12_1 0.20087 0.00021 0.09666
O O_12_2 0.95784 0.25415 0.27279
O O_12_3 0.78557 0.78557 0.24427
Si Si2 0.24644 0.00006 0.21318
O O_22_1 0.50000 0.00000 0.23144

_iza_sc_Energy_eV_TO2 = 0.956550

_iza_sc_FrameworkDensity = 24.309972

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 18 6.444891013 13.722555737 0.347058436 0.132084340 0.246442360 0.000056740 0.213181564 0.302194999 0.200872273 0.000210211 0.096657765 0.957843985 0.254147423 0.272788063 0.785573248 0.785569797 0.244270702 0.231444155 0.956550351
# Graph Descriptor
# 171
# 2
# 0 0 
# 5
# 0 22 0
# 0 0 1
# 0 7 1
# 0 27 1
# 1 22 1