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166_5_40328501 Dupes Run TOTOPOL

Structure Data

Name

166_5_40328501

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

25.008

UC volume (Å³)

7197.830

avg. TD₁₀

948

Lattice Parameters

21.341

18.249

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 27 45 71 108 154 207 268 331 400 474 543 612
VS T1	4.4.4.6.6_{2}.14_{4}
CS T2	1 4 10 19 32 52 80 121 171 221 272 323 384 459 535 616
VS T2	4.6.4.6.6_{2}.12
CS T3	1 4 9 16 25 38 60 97 152 219 287 350 408 466 530 602
VS T3	4.4.4.6.6.14_{8}
CS T4	1 4 9 18 34 59 92 129 172 217 263 324 394 463 537 622
VS T4	4.6_{2}.4.6_{2}.4.12_{2}
CS T5	1 4 10 19 31 50 77 110 151 207 277 343 398 457 530 613
VS T5	4.4.6.6_{2}.6.6_{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_40328501_bgbmin.cif
# energy = 0.120269
#FD = 25.01 T-atoms/1000 Angstroms^3

_cell_length_a           21.3410
_cell_length_b           21.3410
_cell_length_c           18.2491
_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 0.47032 0.39062 0.00284
O O_11_1 0.39497 0.39497 0.00000
O O_11_2 0.53451 0.46549 -0.02739
O O_12_1 0.48871 0.37363 0.08280
O O_13_1 0.47179 0.32795 -0.04502
Si Si2 0.44554 0.28921 0.10894
O O_22_1 0.48278 0.24139 0.08259
O O_24_1 0.25260 0.36450 -0.07077
O O_25_1 0.45248 0.29577 0.19934
Si Si3 0.27813 0.42163 0.10921
O O_33_1 0.33333 0.42039 0.16667
O O_33_2 0.22423 0.44845 0.14215
O O_34_1 0.23443 0.34433 0.07749
Si Si4 0.21981 0.30774 0.00000
O O_44_1 0.25778 0.25778 0.00000
O O_44_2 0.13152 0.26304 -0.00965
Si Si5 0.13528 0.13410 0.08977
O O_55_1 0.13957 0.13957 0.00000
O O_55_2 0.08148 0.16295 0.11761
O O_55_3 0.09820 0.04910 0.11047

_iza_sc_Energy_eV_TO2 = 0.120269

_iza_sc_FrameworkDensity = 25.007575

_iza_sc_avgTD10 = 947.200

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 50 77 110 151 207 277 343 398 457 530 613 
1 4 9 16 27 45 71 108 154 207 268 331 400 474 543 612 
1 4 10 19 32 52 80 121 171 221 272 323 384 459 535 616 
1 4 9 18 34 59 92 129 172 217 263 324 394 463 537 622 
1 4 9 16 25 38 60 97 152 219 287 350 408 466 530 602

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6.6_{2}
4.4.4.6.6_{2}.14_{4}
4.6.4.6.6_{2}.12
4.6_{2}.4.6_{2}.4.12_{2}
4.4.4.6.6.14_{8}

#MMJT_TO_anneal_parms 48 21.341007115 18.249058924 0.470319517 0.390624574 0.002842014 0.445544413 0.289206779 0.108942395 0.278128906 0.421634362 0.109209953 0.219812084 0.307736247 0.000000013 0.135279775 0.134096485 0.089767236 0.394967306 0.465491304 -0.027394687 0.488708978 0.373626972 0.082804276 0.471787065 0.327946012 -0.045022405 0.241387672 0.082589992 0.252599027 0.364495754 -0.070772605 0.452477170 0.295766893 0.199336345 0.420388644 0.448454647 0.142149694 0.234428584 0.344329511 0.077485673 0.257775739 0.263041891 -0.009651580 0.139568506 0.162954018 0.117609752 0.049100402 0.110468439 0.120269252
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 37 1
# 1 7 3
# 1 20 4
# 2 20 2
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# 2 0 3
# 3 7 3
# 3 35 3
# 4 7 4
# 4 35 4
# 4 37 4