Viewer

146-2_2_60506 Dupes Run TOTOPOL

Structure Data

Name

146-2_2_60506

Type Code

n/a

Spacegroup

146

R 3

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

27.877

UC volume (Å³)

215.230

avg. TD₁₀

731

Lattice Parameters

6.436

108.061

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
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_60506_bgbmin.cif
# energy = 0.233287
#FD = 27.88 T-atoms/1000 Angstroms^3

_cell_length_a           6.4356
_cell_length_b           6.4356
_cell_length_c           6.4356
_cell_angle_alpha        108.0612
_cell_angle_beta         108.0612
_cell_angle_gamma        108.0612
_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 0.56689 0.77140 0.46334
O O_11_1 0.66232 0.56940 0.37853
O O_12_1 0.41660 0.83183 0.24656
O O_12_2 0.66854 0.83009 0.00002
Si Si2 0.20093 0.89288 0.09588
O O_22_1 0.99999 0.28405 0.09436

_iza_sc_Energy_eV_TO2 = 0.233287

_iza_sc_FrameworkDensity = 27.877128

_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 6.435597537 1.886023715 0.566889080 0.771401699 0.463344174 0.200928101 0.892884864 0.095884311 0.662318010 0.569397168 0.378529057 0.416603473 0.831833249 0.246562297 0.668542129 0.830091072 0.000015820 0.999988871 0.284051645 0.094364002 0.233287239
# Graph Descriptor
# 146-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 0 1
# 0 26 1
# 1 20 1