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178_2_6013547 Dupes Run TOTOPOL

Structure Data

Name

178_2_6013547

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.97

FD (T/1000 Å³)

30.369

UC volume (Å³)

790.270

avg. TD₁₀

1066

Lattice Parameters

6.330

22.770

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_178_2_6013547_bgbmin.cif
# energy = 0.970394
#FD = 30.37 T-atoms/1000 Angstroms^3

_cell_length_a           6.3305
_cell_length_b           6.3305
_cell_length_c           22.7703
_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 0.24947 0.00004 0.13294
O O_11_1 0.19665 0.00000 1.00000
O O_11_2 0.34150 0.17075 0.08333
O O_12_1 0.20513 0.00017 0.26777
O O_12_2 0.48177 0.00012 0.37457
Si Si2 0.41009 0.12110 0.43301
O O_22_1 0.40281 0.00000 0.50000
O O_22_2 0.60563 0.21127 0.75000

_iza_sc_Energy_eV_TO2 = 0.970394

_iza_sc_FrameworkDensity = 30.369184

_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 6.330523559 22.770272657 0.249465229 0.000035556 0.132938171 0.410091823 0.121096986 0.433009279 0.196649295 0.170747974 0.205126163 0.000171254 0.267769799 0.481765583 0.000116859 0.374565558 0.402813582 0.211268520 0.970393936
# Graph Descriptor
# 178
# 2
# 0 0 
# 6
# 0 19 0
# 0 34 0
# 0 8 1
# 0 32 1
# 1 22 1
# 1 28 1