Viewer

70-2_2_386071 Dupes Run TOTOPOL

Structure Data

Name

70-2_2_386071

Type Code

n/a

Spacegroup

F d d d

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

29.739

UC volume (Å³)

2152.081

avg. TD₁₀

963

Lattice Parameters

12.417

16.357

10.596

90.000

Topological Data

CS and VS

CS T1	1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562
VS T1	4.6.4.6.6.10_{12}

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_70-2_2_386071_bgbmin.cif
# energy = 0.036717
#FD = 29.74 T-atoms/1000 Angstroms^3

_cell_length_a           12.4167
_cell_length_b           16.3571
_cell_length_c           10.5961
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F d d d'
_symmetry_Int_Tables_number 70
_space_group.IT_coordinate_system_code '2abc'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 -0.06805 0.26197
O O_11_1 -0.04619 -0.12500 0.37500
O O_12_1 0.12005 -0.07419 0.98971
O O_12_2 -0.05076 -0.09775 0.12782
O O_12_3 -0.04256 0.02462 0.28388
Si Si2 0.01349 -0.11921 0.74470
O O_22_1 -0.05648 -0.12500 0.87500

_iza_sc_Energy_eV_TO2 = 0.036717

_iza_sc_FrameworkDensity = 29.738665

_iza_sc_avgTD10 = 962.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562 
1 4 10 21 40 62 90 122 160 202 250 302 360 422 490 562

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{12}
4.6.4.6.6.10_{12}

#MMJT_TO_anneal_parms 20 12.416721100 16.357076183 10.596096565 0.000000003 -0.068051452 0.261965801 0.013492227 -0.119206748 0.744702162 -0.046185232 0.120045601 -0.074190609 0.989712821 -0.050760374 -0.097748673 0.127818398 -0.042561564 0.024623136 0.283879802 -0.056481925 0.036717433
# Graph Descriptor
# 70-2
# 2
# 0 0 
# 5
# 0 10 0
# 0 4 1
# 0 10 1
# 0 15 1
# 1 11 1