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166_5_39792147 Dupes Run TOTOPOL

Structure Data

Name

166_5_39792147

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

21.913

UC volume (Å³)

8214.419

avg. TD₁₀

837

Lattice Parameters

19.387

25.236

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 47 70 104 144 182 224 277 338 401 465 541
VS T1	4.6.4.10_{4}.6.10_{4}
CS T2	1 4 9 17 31 52 76 103 139 184 230 273 321 383 459 543
VS T2	4.4.4.6.6.10_{4}
CS T3	1 4 7 12 24 43 68 97 132 175 222 279 347 409 462 521
VS T3	4.4.4.4_{2}.4.6_{2}
CS T4	1 4 9 16 29 51 74 97 132 181 238 299 353 397 455 542
VS T4	4.6.4_{2}.6.6_{2}.10_{2}
CS T5	1 4 9 16 27 47 75 109 152 199 242 290 354 424 491 559
VS T5	4.12_{6}.4.12_{10}.4_{2}.6

Topological Spheres data

D_i	D_f	D_sf
6.75	0.97	0.97

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_39792147_bgbmin.cif
# energy = 0.122481
#FD = 21.91 T-atoms/1000 Angstroms^3

_cell_length_a           19.3871
_cell_length_b           19.3871
_cell_length_c           25.2360
_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 0.39963 0.45961 0.05014
O O_11_1 0.43136 0.43136 0.00000
O O_11_2 0.44365 0.55635 0.05244
O O_12_1 0.42386 0.42805 0.10042
O O_13_1 0.30300 0.41708 0.04742
Si Si2 0.47207 0.38264 0.08570
O O_22_1 0.55677 0.44323 0.05691
O O_23_1 0.41441 0.30001 0.05316
O O_24_1 0.49108 0.35830 0.13982
Si Si3 0.35707 0.25995 0.00197
O O_33_1 0.28969 0.28969 0.00000
O O_33_2 0.32339 0.16169 0.00075
Si Si4 0.41756 0.28447 0.16667
O O_44_1 0.33333 0.28473 0.16667
O O_44_2 0.40610 0.20305 0.14158
O O_45_1 0.22583 0.18411 0.10281
Si Si5 0.14609 0.14503 0.06457
O O_55_1 0.15996 0.15996 0.00000
O O_55_2 0.08958 0.17916 0.08403
O O_55_3 0.09976 0.04988 0.07433

_iza_sc_Energy_eV_TO2 = 0.122481

_iza_sc_FrameworkDensity = 21.912710

_iza_sc_avgTD10 = 836.400

loop_
_iza_sc_CoordinationSequence
1 4 7 12 24 43 68 97 132 175 222 279 347 409 462 521 
1 4 9 16 29 51 74 97 132 181 238 299 353 397 455 542 
1 4 9 16 27 47 75 109 152 199 242 290 354 424 491 559 
1 4 10 20 32 47 70 104 144 182 224 277 338 401 465 541 
1 4 9 17 31 52 76 103 139 184 230 273 321 383 459 543

loop_
_iza_sc_VertexSymbols
4.4.4.4_{2}.4.6_{2}
4.6.4_{2}.6.6_{2}.10_{2}
4.12_{6}.4.12_{10}.4_{2}.6
4.6.4.10_{4}.6.10_{4}
4.4.4.6.6.10_{4}

#MMJT_TO_anneal_parms 48 19.387098432 25.235979199 0.399630567 0.459610822 0.050142578 0.472072085 0.382635818 0.085698636 0.357071494 0.259954686 0.001968822 0.417559276 0.284466530 0.166666640 0.146086986 0.145026850 0.064569985 0.431363333 0.556347255 0.052440730 0.423859670 0.428052643 0.100423367 0.302995007 0.417082238 0.047423529 0.443229859 0.056913931 0.414412074 0.300012896 0.053157661 0.491078967 0.358299067 0.139819286 0.289689252 0.161693284 0.000751950 0.284731568 0.203048246 0.141581491 0.225828207 0.184106072 0.102810302 0.159958095 0.179164625 0.084034841 0.049881466 0.074331957 0.122481030
# Graph Descriptor
# 166
# 5
# 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 37 2
# 3 20 3
# 3 37 3
# 3 20 4
# 4 7 4
# 4 35 4
# 4 37 4