Viewer

151_2_4528522 Dupes Run TOTOPOL

Structure Data

Name

151_2_4528522

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

23.831

UC volume (Å³)

503.548

avg. TD₁₀

1066

Lattice Parameters

6.582

13.422

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 1.011

data_151_2_4528522_bgbmin.cif
# energy = 0.687856
#FD = 23.83 T-atoms/1000 Angstroms^3

_cell_length_a           6.5818
_cell_length_b           6.5818
_cell_length_c           13.4221
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39469 0.19735 0.22444
O O_11_1 0.83082 0.41541 0.50000
O O_12_1 0.16969 0.23147 0.80016
O O_12_2 0.55386 0.57867 0.48928
O O_12_3 0.42995 0.15664 0.34139
Si Si2 0.34813 0.36100 0.55937
O O_22_1 0.37520 0.18760 0.50000

_iza_sc_Energy_eV_TO2 = 0.687856

_iza_sc_FrameworkDensity = 23.830687

_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 19 6.581833788 13.422092443 0.394692592 0.197347886 0.224436849 0.348133892 0.361004330 0.559365504 0.415409384 0.169692726 0.231469101 0.800161614 0.553864378 0.578670585 0.489283170 0.429948762 0.156643263 0.341394025 0.187598151 0.687856430
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 21 0
# 0 10 1
# 0 17 1
# 0 24 1
# 1 24 1