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166_4_496893 Dupes Run TOTOPOL

Structure Data

Name

166_4_496893

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

20.585

UC volume (Å³)

6995.339

avg. TD₁₀

787

Lattice Parameters

20.053

20.087

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 51 69 92 127 171 217 263 307 353 415 496
VS T1	4.4.4.8.12.12_{2}
CS T2	1 4 9 16 25 38 59 92 136 180 215 247 291 355 432 509
VS T2	4.4.4.6.6.8
CS T3	1 4 9 17 30 49 72 99 132 169 210 257 311 373 436 495
VS T3	4.6.4.8.4.8
CS T4	1 4 9 17 29 46 69 99 134 169 208 253 298 354 430 510
VS T4	4.4.4.6.8.10_{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_4_496893_bgbmin.cif
# energy = 0.574188
#FD = 20.58 T-atoms/1000 Angstroms^3

_cell_length_a           20.0530
_cell_length_b           20.0530
_cell_length_c           20.0872
_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 0.45909 0.38997 0.04912
O O_11_1 0.42683 0.42683 0.00000
O O_11_2 0.55514 0.44486 0.05706
O O_12_1 0.41326 0.29519 0.05065
O O_13_1 0.41797 0.39688 0.10572
Si Si2 0.32554 0.23824 0.09014
O O_22_1 0.33333 0.22848 0.16667
O O_22_2 0.29356 0.14678 0.06433
O O_23_1 0.39542 0.34293 0.22879
Si Si3 0.45613 0.39813 0.16667
O O_33_1 0.51141 0.48859 0.18895
O O_34_1 0.50526 0.35694 0.18301
Si Si4 0.14289 0.14681 0.07302
O O_44_1 0.18784 0.18784 0.00000
O O_44_2 0.05390 0.10780 0.05878
O O_44_3 0.15223 0.07611 0.08509

_iza_sc_Energy_eV_TO2 = 0.574188

_iza_sc_FrameworkDensity = 20.584998

_iza_sc_avgTD10 = 786.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 51 69 92 127 171 217 263 307 353 415 496 
1 4 9 17 30 49 72 99 132 169 210 257 311 373 436 495 
1 4 9 17 29 46 69 99 134 169 208 253 298 354 430 510 
1 4 9 16 25 38 59 92 136 180 215 247 291 355 432 509

loop_
_iza_sc_VertexSymbols
4.4.4.8.12.12_{2}
4.6.4.8.4.8
4.4.4.6.8.10_{2}
4.4.4.6.6.8

#MMJT_TO_anneal_parms 39 20.053049366 20.087236197 0.459090510 0.389969484 0.049119205 0.325536966 0.238243023 0.090137222 0.456131746 0.398126891 0.166666664 0.142891217 0.146811798 0.073023735 0.426829322 0.444856392 0.057058149 0.413256824 0.295194838 0.050652336 0.417965101 0.396882820 0.105715328 0.228480611 0.146781007 0.064330831 0.395416760 0.342927046 0.228790051 0.488591487 0.188950820 0.505263101 0.356936974 0.183013223 0.187841248 0.107803846 0.058781063 0.076112995 0.085089839 0.574188269
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 20 1
# 1 37 1
# 1 20 2
# 2 34 2
# 2 20 3
# 3 7 3
# 3 35 3
# 3 37 3