Viewer

146-2_2_69692 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_69692

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

15.560

UC volume (Å³)

385.610

avg. TD₁₀

731

Lattice Parameters

7.361

81.051

Topological Data

CS and VS

CS T1	1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420
VS T1	3.9_{3}.4.9_{2}.4.9_{3}

Topological Spheres data

D_i	D_f	D_sf
5.31	3.79	3.79

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_146-2_2_69692_bgbmin.cif
# energy = 0.133592
#FD = 15.56 T-atoms/1000 Angstroms^3

_cell_length_a           7.3607
_cell_length_b           7.3607
_cell_length_c           7.3607
_cell_angle_alpha        81.0509
_cell_angle_beta         81.0509
_cell_angle_gamma        81.0509
_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 0.95558 0.80821 0.61176
O O_11_1 0.75698 0.93924 0.62308
O O_12_1 0.99999 0.75900 0.40236
O O_12_2 0.90758 0.67345 0.11312
Si Si2 0.83233 0.18274 0.00002
O O_22_1 0.18443 0.86558 0.03427

_iza_sc_Energy_eV_TO2 = 0.133592

_iza_sc_FrameworkDensity = 15.560053

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420 
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 20 7.360655712 1.414605522 0.955576073 0.808207252 0.611759971 0.832331349 0.182743515 0.000016216 0.756984200 0.939236980 0.623080114 0.999990076 0.759003349 0.402362485 0.907579752 0.673454586 0.113124890 0.184428310 0.865578678 0.034269685 0.133591809
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 23 1
# 0 41 1
# 1 29 1