Viewer

166_5_38283231 Dupes Run TOTOPOL

Structure Data

Name

166_5_38283231

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

24.230

UC volume (Å³)

7428.964

avg. TD₁₀

876

Lattice Parameters

13.907

44.356

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 47 73 106 144 184 227 278 336 395 452 513
VS T1	4.6.4.8.4.8_{2}
CS T2	1 4 10 21 38 61 89 120 154 193 240 297 361 428 496 565
VS T2	4.4.6.8.6.8
CS T3	1 4 9 18 33 52 73 102 147 200 245 281 322 382 463 552
VS T3	4.4.4.8_{2}.12_{2}.0
CS T4	1 4 9 16 27 46 74 109 147 185 226 274 331 394 457 522
VS T4	4.6.4.6.4.8
CS T5	1 4 9 18 33 53 77 107 145 190 238 285 333 390 463 545
VS T5	4.4.4.6.8.12_{2}

Topological Spheres data

D_i	D_f	D_sf
5.26	1.03	1.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_38283231_bgbmin.cif
# energy = 0.211524
#FD = 24.23 T-atoms/1000 Angstroms^3

_cell_length_a           13.9067
_cell_length_b           13.9067
_cell_length_c           44.3557
_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 0.42698 0.38708 0.03453
O O_11_1 0.41156 0.41156 0.00000
O O_11_2 0.56247 0.43753 0.03982
O O_12_1 0.37918 0.42925 0.06235
O O_13_1 0.33804 0.26020 0.03381
Si Si2 0.38730 0.41676 0.10006
O O_22_1 0.45752 0.54248 0.11430
O O_24_1 0.26598 0.33764 0.11491
O O_25_1 0.44692 0.34783 0.11115
Si Si3 0.20038 0.19797 0.03907
O O_33_1 0.12904 0.25808 0.02746
O O_33_2 0.14456 0.07228 0.02611
O O_34_1 0.18835 0.18860 0.07382
Si Si4 0.19840 0.20050 0.10862
O O_44_1 0.07250 0.14500 0.12113
O O_44_2 0.25593 0.12796 0.12019
Si Si5 0.45294 0.33417 0.14863
O O_55_1 0.33333 0.28772 0.16667
O O_55_2 0.54239 0.45761 0.16078
O O_55_3 0.49997 0.24999 0.15485

_iza_sc_Energy_eV_TO2 = 0.211524

_iza_sc_FrameworkDensity = 24.229551

_iza_sc_avgTD10 = 875.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 52 73 102 147 200 245 281 322 382 463 552 
1 4 9 18 33 53 77 107 145 190 238 285 333 390 463 545 
1 4 9 17 29 47 73 106 144 184 227 278 336 395 452 513 
1 4 9 16 27 46 74 109 147 185 226 274 331 394 457 522 
1 4 10 21 38 61 89 120 154 193 240 297 361 428 496 565

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.12_{2}.0
4.4.4.6.8.12_{2}
4.6.4.8.4.8_{2}
4.6.4.6.4.8
4.4.6.8.6.8

#MMJT_TO_anneal_parms 50 13.906682741 44.355698031 0.426983250 0.387084868 0.034531097 0.387297300 0.416757571 0.100060822 0.200381177 0.197965845 0.039073313 0.198401941 0.200496373 0.108623038 0.452939495 0.334165387 0.148629127 0.411562932 0.437526828 0.039822376 0.379183967 0.429254012 0.062349118 0.338042385 0.260200086 0.033811083 0.542476224 0.114300447 0.265981842 0.337643219 0.114908867 0.446924619 0.347825068 0.111149182 0.258079040 0.027455918 0.072278441 0.026114979 0.188349002 0.188600348 0.073816998 0.145001248 0.121134094 0.127964971 0.120193388 0.287719884 0.457608602 0.160778524 0.249987058 0.154846571 0.211523691
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 0 3
# 1 0 4
# 2 35 2
# 2 37 2
# 2 0 3
# 3 35 3
# 3 37 3
# 4 20 4
# 4 34 4
# 4 37 4