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142_2_302751 Dupes Run TOTOPOL

Structure Data

Name

142_2_302751

Type Code

n/a

Spacegroup

142

I 41/a c d:1

Energy (eV/TO₂)

0.67

FD (T/1000 Å³)

33.333

UC volume (Å³)

719.997

avg. TD₁₀

1727

Lattice Parameters

6.160

18.976

90.000

Topological Data

CS and VS

CS T1	1 4 12 28 56 100 160 224 294 372 466 564 676 794 928 1064
VS T1	6.6.6.6.6_{2}.6_{2}
CS T2	1 4 12 28 56 102 160 224 302 384 472 572 684 806 936 1076
VS T2	6.6.6.6.6_{2}.6_{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_142_2_302751_bgbmin.cif
# energy = 0.673667
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.1597
_cell_length_b           6.1597
_cell_length_c           18.9763
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'I 41/a c d:1'
_symmetry_Int_Tables_number 142

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.36027 0.12500
O O_11_1 0.50000 0.25000 0.12500
O O_12_1 0.28092 0.48136 0.04844
Si Si2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.673667

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1726.333

loop_
_iza_sc_CoordinationSequence
1 4 12 28 56 100 160 224 294 372 466 564 676 794 928 1064 
1 4 12 28 56 102 160 224 302 384 472 572 684 806 936 1076

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.6_{2}
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 6 6.159717435 18.976272842 0.360266252 0.280923989 0.481362829 0.048436388 0.673666881
# Graph Descriptor
# 142
# 2
# 5 10 
# 2
# 0 15 0
# 0 0 1