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166_5_46516078 Dupes Run TOTOPOL

Structure Data

Name

166_5_46516078

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.14

FD (T/1000 Å³)

19.544

UC volume (Å³)

9210.103

avg. TD₁₀

889

Lattice Parameters

19.691

27.429

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 38 57 88 120 154 200 250 304 366 427 496 566
VS T1	4.8.6.8.8.8
CS T2	1 4 6 12 26 50 82 114 146 189 234 294 345 399 484 570
VS T2	3.8.3.8.3.12
CS T3	1 4 9 19 35 53 76 113 155 192 232 287 352 419 497 571
VS T3	4.4.4.6.8.10_{2}
CS T4	1 4 9 16 28 50 79 109 146 189 236 280 330 398 475 560
VS T4	4.4.4.6.6.10_{4}
CS T5	1 4 6 17 30 52 81 103 152 189 239 294 338 412 481 561
VS T5	3.8.3.8.3.8

Topological Spheres data

D_i	D_f	D_sf
8.34	1.08	1.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_46516078_bgbmin.cif
# energy = 0.136647
#FD = 19.54 T-atoms/1000 Angstroms^3

_cell_length_a           19.6907
_cell_length_b           19.6907
_cell_length_c           27.4291
_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 0.13974 0.13872 0.06008
O O_11_1 0.13440 0.13440 0.00000
O O_11_2 0.08857 0.17714 0.07915
O O_11_3 0.09840 0.04920 0.07935
O O_12_1 0.22986 0.18644 0.08621
Si Si2 0.24284 0.19106 0.14702
O O_22_1 0.33333 0.23591 0.16667
O O_22_2 0.20124 0.10062 0.16743
O O_23_1 0.46178 0.37008 0.16524
Si Si3 0.42669 0.42771 0.15244
O O_33_1 0.33333 0.38923 0.16667
O O_33_2 0.48462 0.51538 0.17564
O O_34_1 0.43128 0.43710 0.09528
Si Si4 0.38662 0.38813 0.04922
O O_44_1 0.43258 0.43258 0.00000
O O_45_1 0.38122 0.30120 0.04988
O O_45_2 0.38123 0.30029 -0.04636
Si Si5 0.33554 0.25043 0.00173
O O_55_1 0.25811 0.25811 0.00000
O O_55_2 0.31955 0.15977 0.00184

_iza_sc_Energy_eV_TO2 = 0.136647

_iza_sc_FrameworkDensity = 19.543733

_iza_sc_avgTD10 = 887.800

loop_
_iza_sc_CoordinationSequence
1 4 9 16 28 50 79 109 146 189 236 280 330 398 475 560 
1 4 9 19 35 53 76 113 155 192 232 287 352 419 497 571 
1 4 11 22 38 57 88 120 154 200 250 304 366 427 496 566 
1 4 6 17 30 52 81 103 152 189 239 294 338 412 481 561 
1 4 6 12 26 50 82 114 146 189 234 294 345 399 484 570

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.10_{4}
4.4.4.6.8.10_{2}
4.8.6.8.8.8
3.8.3.8.3.8
3.8.3.8.3.12

#MMJT_TO_anneal_parms 47 19.690701317 27.429127569 0.139739744 0.138724411 0.060075167 0.242836343 0.191059172 0.147015537 0.426689956 0.427706193 0.152443054 0.386616141 0.388133151 0.049215093 0.335537766 0.250425814 0.001734848 0.134398418 0.177142692 0.079151096 0.049199084 0.079354916 0.229861493 0.186438296 0.086212736 0.235907234 0.100618770 0.167426723 0.461783225 0.370081518 0.165236001 0.389233726 0.515384943 0.175636195 0.431282154 0.437102334 0.095276160 0.432582638 0.381219169 0.301198206 0.049876443 0.381230156 0.300290984 -0.046360581 0.258107433 0.159772992 0.001838551 0.136646539
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 20 1
# 1 37 1
# 1 20 2
# 2 20 2
# 2 34 2
# 2 0 3
# 3 7 3
# 3 0 4
# 3 7 4
# 4 7 4
# 4 37 4