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166_5_98876010 Dupes Run TOTOPOL

Structure Data

Name

166_5_98876010

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

20.860

UC volume (Å³)

6903.181

avg. TD₁₀

855

Lattice Parameters

24.227

13.581

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 33 54 80 110 144 185 233 284 340 408 489 573
VS T1	4.4.6.6.6.8
CS T2	1 4 9 19 35 53 73 101 139 179 222 278 344 410 472 538
VS T2	4.4.4.6.10_{2}.10_{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_98876010_bgbmin.cif
# energy = 0.743432
#FD = 20.86 T-atoms/1000 Angstroms^3

_cell_length_a           24.2271
_cell_length_b           24.2271
_cell_length_c           13.5805
_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 0.19407 0.27243 0.15297
O O_11_1 0.11799 0.23597 0.17682
O O_12_1 0.29778 0.20579 -0.03825
O O_13_1 0.44375 0.33741 0.17018
O O_14_1 0.43413 0.42663 0.09591
Si Si2 0.37058 0.24444 0.00005
O O_22_1 0.40425 0.20212 -0.04492
O O_23_1 0.38351 0.24815 0.11518
O O_24_1 0.39033 0.32244 -0.02526
Si Si3 0.45805 0.28279 0.14342
O O_33_1 0.43428 0.21714 0.20014
O O_35_1 0.17333 0.14753 0.08775
Si Si4 0.39011 0.39011 0.00000
Si Si5 0.12210 0.12210 0.00000
O O_55_1 0.11151 0.05576 -0.04276

_iza_sc_Energy_eV_TO2 = 0.743432

_iza_sc_FrameworkDensity = 20.859943

_iza_sc_avgTD10 = 854.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 54 80 110 144 185 233 284 340 408 489 573 
1 4 9 19 35 53 73 101 139 179 222 278 344 410 472 538 
1 4 9 19 35 53 73 101 139 179 222 278 344 410 472 538 
1 4 10 19 33 54 80 110 144 185 233 284 340 408 489 573 
1 4 10 19 33 54 80 110 144 185 233 284 340 408 489 573

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.8
4.4.4.6.10_{2}.10_{2}
4.4.4.6.10_{2}.10_{2}
4.4.6.6.6.8
4.4.6.6.6.8

#MMJT_TO_anneal_parms 39 24.227090065 13.580514944 0.194072564 0.272431594 0.152969951 0.370577311 0.244440920 0.000054002 0.458054087 0.282790265 0.143419330 0.390113100 0.122098023 0.235973581 0.176824474 0.297783095 0.205791013 -0.038254749 0.443749435 0.337412664 0.170184422 0.434128924 0.426633582 0.095910298 0.202123657 -0.044917044 0.383508272 0.248147059 0.115177988 0.390330017 0.322438396 -0.025255323 0.217139692 0.200144323 0.173325914 0.147525490 0.087750122 0.055756683 -0.042756173 0.743431587
# Graph Descriptor
# 166
# 5
# 0 0 0 4 4 
# 10
# 0 35 0
# 0 7 1
# 0 20 2
# 0 20 3
# 1 37 1
# 1 0 2
# 1 0 3
# 2 37 2
# 2 20 4
# 4 25 4