Viewer

146-2_2_69650 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_69650

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.87

FD (T/1000 Å³)

26.128

UC volume (Å³)

229.643

avg. TD₁₀

980

Lattice Parameters

6.663

64.457

Topological Data

CS and VS

CS T1	1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566
VS T1	3.7.7.7.7_{2}.7_{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 1.009

data_146-2_2_69650_bgbmin.cif
# energy = 0.868922
#FD = 26.13 T-atoms/1000 Angstroms^3

_cell_length_a           6.6632
_cell_length_b           6.6632
_cell_length_c           6.6632
_cell_angle_alpha        64.4573
_cell_angle_beta         64.4573
_cell_angle_gamma        64.4573
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.63955 0.79168 0.29668
O O_11_1 0.78528 0.51380 0.38981
O O_12_1 0.80433 0.85942 0.36618
O O_12_2 0.94187 1.00000 0.61192
Si Si2 0.93976 0.37107 0.00003
O O_22_1 0.24134 0.87265 0.18946

_iza_sc_Energy_eV_TO2 = 0.868922

_iza_sc_FrameworkDensity = 26.127612

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566 
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 20 6.663189014 1.124992918 0.639547006 0.791683765 0.296680082 0.939760885 0.371071613 0.000026404 0.785282978 0.513803210 0.389813411 0.804331978 0.859422162 0.366175925 0.941865530 0.999997986 0.611916593 0.241344555 0.872647208 0.189461722 0.868921933
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 23 1
# 0 37 1
# 1 29 1