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166_4_397631 Dupes Run TOTOPOL

Structure Data

Name

166_4_397631

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

24.704

UC volume (Å³)

5828.992

avg. TD₁₀

1018

Lattice Parameters

14.384

32.531

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 22 40 71 112 157 202 247 300 368 450 537 617
VS T1	4.4.4.4.6.8
CS T2	1 4 10 22 42 70 103 139 181 230 287 350 417 490 567 651
VS T2	4.6_{2}.4.8.6.8_{2}
CS T3	1 4 11 24 44 69 97 134 182 238 298 354 405 469 564 674
VS T3	4.6.6.6_{2}.6.12_{7}
CS T4	1 4 10 20 35 58 90 130 173 215 265 332 413 492 556 619
VS T4	4.6_{2}.4.8_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
5.40	1.08	1.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_397631_bgbmin.cif
# energy = 0.253743
#FD = 24.70 T-atoms/1000 Angstroms^3

_cell_length_a           14.3841
_cell_length_b           14.3841
_cell_length_c           32.5310
_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 0.33810 0.46043 0.02442
O O_11_1 0.40136 0.40136 0.00000
O O_11_2 0.41263 0.58737 0.01460
O O_11_3 0.21254 0.42509 0.00897
O O_12_1 0.33424 0.45323 0.07716
Si Si2 0.37221 0.43901 0.12464
O O_22_1 0.33333 0.47502 0.16667
O O_22_2 0.50139 0.49861 0.12445
O O_23_1 0.32486 0.31490 0.12957
Si Si3 0.22027 0.20727 0.11961
O O_33_1 0.10783 0.21565 0.11910
O O_33_2 0.20860 0.10430 0.14611
O O_34_1 0.26194 0.19668 0.07532
Si Si4 0.17986 0.18006 0.04217
O O_44_1 0.23102 0.23102 0.00000
O O_44_2 0.11754 0.23507 0.06109
O O_44_3 0.10386 0.05193 0.03651

_iza_sc_Energy_eV_TO2 = 0.253743

_iza_sc_FrameworkDensity = 24.703948

_iza_sc_avgTD10 = 1017.250

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 70 103 139 181 230 287 350 417 490 567 651 
1 4 11 24 44 69 97 134 182 238 298 354 405 469 564 674 
1 4 10 20 35 58 90 130 173 215 265 332 413 492 556 619 
1 4 8 13 22 40 71 112 157 202 247 300 368 450 537 617

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.6.8_{2}
4.6.6.6_{2}.6.12_{7}
4.6_{2}.4.8_{2}.6.8
4.4.4.4.6.8

#MMJT_TO_anneal_parms 40 14.384140195 32.531019813 0.338095841 0.460430444 0.024423536 0.372214961 0.439014100 0.124636503 0.220271906 0.207267327 0.119613291 0.179859972 0.180063723 0.042165688 0.401364065 0.587367591 0.014600221 0.425087999 0.008973461 0.334236827 0.453226981 0.077161805 0.475015530 0.498613659 0.124448245 0.324857351 0.314895024 0.129570606 0.215654289 0.119096314 0.104299522 0.146105812 0.261938839 0.196678855 0.075316681 0.231019725 0.235073725 0.061089146 0.051931812 0.036513863 0.253743075
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 13
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 20 1
# 1 34 1
# 1 0 2
# 2 35 2
# 2 37 2
# 2 0 3
# 3 7 3
# 3 35 3
# 3 37 3