Viewer

199_2_563329 Dupes Run TOTOPOL

Structure Data

Name

199_2_563329

Type Code

n/a

Spacegroup

199

I 21 3

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

15.336

UC volume (Å³)

3129.819

avg. TD₁₀

415

Lattice Parameters

14.628

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240
VS T1	3.6_{2}.4.6_{2}.4.20_{107}

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_199_2_563329_bgbmin.cif
# energy = 0.612113
#FD = 15.34 T-atoms/1000 Angstroms^3

_cell_length_a           14.6276
_cell_length_b           14.6276
_cell_length_c           14.6276
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 3'
_symmetry_Int_Tables_number 199

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15681 0.28797 0.15675
O O_11_1 0.26138 0.26570 0.14133
O O_12_1 0.12923 0.22232 0.06738
O O_12_2 0.39301 0.15723 0.11726
Si Si2 0.40147 0.14130 0.00638
O O_22_1 0.13537 0.03595 0.00021

_iza_sc_Energy_eV_TO2 = 0.612113

_iza_sc_FrameworkDensity = 15.336198

_iza_sc_avgTD10 = 414.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240 
1 4 8 13 16 24 32 48 64 96 108 114 140 174 204 240

loop_
_iza_sc_VertexSymbols
3.6_{2}.4.6_{2}.4.20_{107}
3.6_{2}.4.6_{2}.4.20_{107}

#MMJT_TO_anneal_parms 19 14.627648407 0.156807986 0.287966863 0.156746166 0.401470712 0.141300674 0.006381729 0.261379882 0.265698955 0.141326163 0.129227367 0.222323496 0.067383315 0.393008448 0.157230700 0.117264424 0.135372735 0.035946504 0.000206166 0.612113132
# Graph Descriptor
# 199
# 2
# 0 0 
# 4
# 0 13 0
# 0 9 1
# 0 13 1
# 1 18 1