Viewer

151_2_3905813 Dupes Run TOTOPOL

Structure Data

Name

151_2_3905813

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

22.344

UC volume (Å³)

537.054

avg. TD₁₀

1270

Lattice Parameters

6.774

13.514

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 1.011

data_151_2_3905813_bgbmin.cif
# energy = 0.415896
#FD = 22.34 T-atoms/1000 Angstroms^3

_cell_length_a           6.7741
_cell_length_b           6.7741
_cell_length_c           13.5140
_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 0.38866 0.19434 0.88115
O O_11_1 0.59648 0.40352 0.83333
O O_11_2 0.39526 0.19763 1.00000
O O_12_1 0.46041 0.45810 0.15159
O O_12_2 0.04551 0.21273 0.49619
Si Si2 0.26921 0.43287 0.54923
O O_22_1 0.22165 0.44331 0.66667
O O_22_2 0.38055 0.76111 0.16667

_iza_sc_Energy_eV_TO2 = 0.415896

_iza_sc_FrameworkDensity = 22.344069

_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 6.774108671 13.514003436 0.388663522 0.194343159 0.881154825 0.269211528 0.432869898 0.549228584 0.403523144 0.197631157 0.460412613 0.458101236 0.151585400 0.045505230 0.212732992 0.496188935 0.443308779 0.761105313 0.415896070
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 18 0
# 0 25 0
# 0 5 1
# 0 20 1
# 1 20 1
# 1 27 1