Viewer

151_2_3593069 Dupes Run TOTOPOL

Structure Data

Name

151_2_3593069

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

33.293

UC volume (Å³)

360.435

avg. TD₁₀

1164

Lattice Parameters

7.369

7.664

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680
VS T1	4.7_{2}.4.7_{3}.7.10_{15}

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_3593069_bgbmin.cif
# energy = 0.685178
#FD = 33.29 T-atoms/1000 Angstroms^3

_cell_length_a           7.3692
_cell_length_b           7.3692
_cell_length_c           7.6640
_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 0.39868 0.25462 0.23801
O O_11_1 0.63499 0.36501 0.33333
O O_12_1 0.32272 0.30012 0.40099
O O_12_2 0.26462 0.26471 0.77892
O O_12_3 0.33260 0.36186 0.07386
Si Si2 0.19777 0.39553 0.42429
O O_22_1 0.35575 0.64425 0.83333

_iza_sc_Energy_eV_TO2 = 0.685178

_iza_sc_FrameworkDensity = 33.292682

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680 
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.7_{3}.7.10_{15}
4.7_{2}.4.7_{3}.7.10_{15}

#MMJT_TO_anneal_parms 19 7.369224920 7.664047752 0.398684051 0.254615206 0.238007282 0.197765951 0.395531704 0.424291752 0.365011993 0.322721845 0.300115651 0.400994371 0.264616839 0.264711655 0.778917067 0.332601375 0.361857430 0.073864897 0.644248744 0.685178076
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 17 0
# 0 0 1
# 0 10 1
# 0 19 1
# 1 27 1