Viewer

146-2_2_60647 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_60647

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

21.070

UC volume (Å³)

284.759

avg. TD₁₀

980

Lattice Parameters

6.968

69.069

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
3.28	1.60	1.58

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_60647_bgbmin.cif
# energy = 0.007160
#FD = 21.07 T-atoms/1000 Angstroms^3

_cell_length_a           6.9682
_cell_length_b           6.9682
_cell_length_c           6.9682
_cell_angle_alpha        69.0692
_cell_angle_beta         69.0692
_cell_angle_gamma        69.0692
_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 0.50590 0.73761 0.30526
O O_11_1 0.70093 0.52224 0.31592
O O_12_1 0.42085 0.78715 0.10041
O O_12_2 0.58584 0.93654 0.28685
Si Si2 0.23018 0.79802 0.01306
O O_22_1 0.81515 0.20044 0.00870

_iza_sc_Energy_eV_TO2 = 0.007160

_iza_sc_FrameworkDensity = 21.070258

_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 6.968225042 1.205484678 0.505897911 0.737612334 0.305255344 0.230180343 0.798024621 0.013055141 0.700934498 0.522243139 0.315916532 0.420854447 0.787152672 0.100413414 0.585837009 0.936536591 0.286846538 0.815146571 0.200437216 0.008701185 0.007159687
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 35 1
# 1 20 1