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178_2_8291562 Dupes Run TOTOPOL

Structure Data

Name

178_2_8291562

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

27.865

UC volume (Å³)

861.291

avg. TD₁₀

1270

Lattice Parameters

6.399

24.284

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813
VS T1	4.5_{2}.5.8.5.8_{2}

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_178_2_8291562_bgbmin.cif
# energy = 0.932371
#FD = 27.86 T-atoms/1000 Angstroms^3

_cell_length_a           6.3995
_cell_length_b           6.3995
_cell_length_c           24.2844
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.51236 0.25593 0.69564
O O_11_1 0.47825 0.00000 0.50000
O O_11_2 0.66667 0.33333 0.75000
O O_12_1 0.26973 0.00000 0.30779
O O_12_2 0.47475 0.16710 0.82242
Si Si2 0.20014 0.10007 0.80679
O O_22_1 0.15613 0.00000 1.00000
O O_22_2 0.20381 0.10190 0.58333

_iza_sc_Energy_eV_TO2 = 0.932371

_iza_sc_FrameworkDensity = 27.864821

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813 
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 18 6.399536477 24.284396802 0.512357594 0.255925106 0.695635960 0.200139099 0.100066880 0.806786084 0.478245080 0.333333108 0.269728968 0.000001463 0.307791316 0.474747097 0.167095791 0.822422908 0.156134981 0.101904866 0.932371013
# Graph Descriptor
# 178
# 2
# 0 0 
# 6
# 0 20 0
# 0 33 0
# 0 16 1
# 0 33 1
# 1 25 1
# 1 31 1