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178_2_13999481 Dupes Run TOTOPOL

Structure Data

Name

178_2_13999481

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

33.320

UC volume (Å³)

720.293

avg. TD₁₀

1391

Lattice Parameters

5.764

25.032

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933
VS T1	4.6_{2}.4.10_{18}.6_{2}.10_{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_178_2_13999481_bgbmin.cif
# energy = 0.638535
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           5.7642
_cell_length_b           5.7642
_cell_length_c           25.0323
_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 0.40256 0.07586 0.88583
O O_11_1 0.43391 0.21695 0.08333
O O_11_2 0.66663 0.33326 0.25000
O O_12_1 0.35873 0.04196 0.82114
O O_12_2 0.24048 0.02415 0.28212
Si Si2 0.34863 0.17427 0.76314
O O_22_1 0.32456 0.16228 0.58333
O O_22_2 0.66665 0.33330 0.75000

_iza_sc_Energy_eV_TO2 = 0.638535

_iza_sc_FrameworkDensity = 33.319549

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933 
1 4 10 21 43 78 120 172 238 310 393 483 585 691 809 933

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{18}.6_{2}.10_{3}
4.6_{2}.4.10_{18}.6_{2}.10_{3}

#MMJT_TO_anneal_parms 18 5.764216174 25.032312926 0.402561451 0.075857674 0.885827694 0.348633921 0.174274782 0.763139683 0.216953855 0.333261509 0.358733192 0.041960078 0.821142987 0.240482884 0.024146840 0.282119657 0.162280053 0.333299816 0.638534538
# Graph Descriptor
# 178
# 2
# 0 0 
# 6
# 0 27 0
# 0 29 0
# 0 0 1
# 0 17 1
# 1 31 1
# 1 33 1