Viewer

166_5_48957082 Dupes Run TOTOPOL

Structure Data

Name

166_5_48957082

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

30.137

UC volume (Å³)

5972.744

avg. TD₁₀

865

Lattice Parameters

14.512

32.749

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529
VS T1	4.8.4.8.4.8_{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 1.014

data_166_5_48957082_bgbmin.cif
# energy = 0.896872
#FD = 30.14 T-atoms/1000 Angstroms^3

_cell_length_a           14.5118
_cell_length_b           14.5118
_cell_length_c           32.7492
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21008 0.22965 0.04378
O O_11_1 0.17197 0.17197 0.00000
O O_11_2 0.10438 0.20876 0.07183
O O_12_1 0.25047 0.33370 0.02847
O O_13_1 0.33122 0.25377 0.06281
Si Si2 0.32175 0.44179 0.02249
O O_22_1 0.41281 0.41281 0.00000
O O_22_2 0.23738 0.47476 -0.00130
O O_24_1 0.32915 0.47654 0.07180
Si Si3 0.44958 0.35631 0.08226
O O_33_1 0.55593 0.44407 0.05541
O O_34_1 0.41402 0.41453 0.10566
O O_35_1 0.48989 0.33197 0.12086
Si Si4 0.34432 0.44813 0.11941
O O_44_1 0.43297 0.56703 0.14249
O O_45_1 0.25046 0.32639 0.14178
Si Si5 0.45065 0.32405 0.16667
O O_55_1 0.33333 0.24858 0.16667
O O_55_2 0.48657 0.24329 0.19110

_iza_sc_Energy_eV_TO2 = 0.896872

_iza_sc_FrameworkDensity = 30.136966

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529 
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529 
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529 
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529 
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}
4.8.4.8.4.8_{2}
4.8.4.8.4.8_{2}
4.8.4.8.4.8_{2}
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 48 14.511795246 32.749151813 0.210079973 0.229649885 0.043781075 0.321752405 0.441787045 0.022492641 0.449579515 0.356310788 0.082264622 0.344317682 0.448126747 0.119408021 0.450654169 0.324049916 0.166666646 0.171973112 0.208755042 0.071825397 0.250473527 0.333704350 0.028472441 0.331216485 0.253765696 0.062808264 0.412813330 0.474757611 -0.001303317 0.329153936 0.476541990 0.071802215 0.444068379 0.055408467 0.414015369 0.414531811 0.105664388 0.489894673 0.331967112 0.120860765 0.567027939 0.142491631 0.250464569 0.326392382 0.141781599 0.248578104 0.243285904 0.191103328 0.896871628
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 14
# 0 7 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 20 4
# 4 20 4
# 4 37 4