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172_2_323066 Dupes Run TOTOPOL

Structure Data

Name

172_2_323066

Type Code

n/a

Spacegroup

172

P 64

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

22.780

UC volume (Å³)

526.791

avg. TD₁₀

1270

Lattice Parameters

6.772

13.262

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_172_2_323066_bgbmin.cif
# energy = 0.393431
#FD = 22.78 T-atoms/1000 Angstroms^3

_cell_length_a           6.7724
_cell_length_b           6.7724
_cell_length_c           13.2624
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64'
_symmetry_Int_Tables_number 172

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41350 0.16774 0.00000
O O_11_1 1.00000 0.50000 0.28307
O O_12_1 0.42129 0.15948 0.12142
O O_12_2 0.60194 0.22301 0.30347
O O_12_3 0.80989 0.00182 0.29001
Si Si2 0.41317 0.22361 0.23782
O O_22_1 0.50000 0.50000 0.25290

_iza_sc_Energy_eV_TO2 = 0.393431

_iza_sc_FrameworkDensity = 22.779565

_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 6.772384155 13.262396556 0.413501364 0.167737636 0.413166041 0.223606226 0.237824351 0.283069179 0.421293465 0.159480011 0.121415428 0.601941023 0.223007439 0.303466800 0.809889476 0.001818174 0.290006478 0.252896073 0.393431318
# Graph Descriptor
# 172
# 2
# 0 0 
# 5
# 0 22 0
# 0 0 1
# 0 17 1
# 0 33 1
# 1 23 1