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166_5_38243800 Dupes Run TOTOPOL

Structure Data

Name

166_5_38243800

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

23.441

UC volume (Å³)

7678.839

avg. TD₁₀

790

Lattice Parameters

18.205

26.753

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 50 76 105 136 168 201 239 288 347 410 474
VS T1	4.6.4.6_{2}.4.6_{2}
CS T2	1 4 10 19 31 50 74 100 131 167 207 248 290 341 403 469
VS T2	4.4.6.6_{2}.6_{2}.8
CS T3	1 4 9 17 29 46 71 107 149 185 210 233 270 327 398 472
VS T3	4.4.4.8.6.6
CS T4	1 4 10 21 36 54 74 96 124 159 203 257 311 359 406 455
VS T4	4.8.4.8_{3}.6_{2}.8_{2}
CS T5	1 4 9 16 26 41 63 93 127 163 203 244 284 326 378 446
VS T5	4.4.4.6.6_{2}.10

Topological Spheres data

D_i	D_f	D_sf
6.78	0.99	0.99

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_5_38243800_bgbmin.cif
# energy = 0.294471
#FD = 23.44 T-atoms/1000 Angstroms^3

_cell_length_a           18.2053
_cell_length_b           18.2053
_cell_length_c           26.7528
_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 0.48048 0.37761 0.01023
O O_11_1 0.43154 0.43154 0.00000
O O_11_2 0.57223 0.42777 -0.02097
O O_12_1 0.50469 0.35889 0.06743
O O_13_1 0.40316 0.28204 -0.00158
Si Si2 0.51172 0.33889 0.12740
O O_22_1 0.60990 0.39010 0.14323
O O_22_2 0.47987 0.23993 0.13773
O O_24_1 0.45994 0.37117 0.16362
Si Si3 0.34676 0.25644 0.05427
O O_33_1 0.35191 0.17596 0.08029
O O_34_1 0.36672 0.34357 0.08837
O O_35_1 0.25051 0.22516 0.04842
Si Si4 0.41250 0.41277 0.13394
O O_44_1 0.33333 0.40828 0.16667
O O_44_2 0.48805 0.51195 0.11786
Si Si5 0.15585 0.15569 0.05641
O O_55_1 0.13215 0.13215 0.00000
O O_55_2 0.09492 0.18985 0.07939
O O_55_3 0.14748 0.07374 0.08608

_iza_sc_Energy_eV_TO2 = 0.294471

_iza_sc_FrameworkDensity = 23.441005

_iza_sc_avgTD10 = 789.400

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 41 63 93 127 163 203 244 284 326 378 446 
1 4 9 17 30 50 76 105 136 168 201 239 288 347 410 474 
1 4 10 19 31 50 74 100 131 167 207 248 290 341 403 469 
1 4 10 21 36 54 74 96 124 159 203 257 311 359 406 455 
1 4 9 17 29 46 71 107 149 185 210 233 270 327 398 472

loop_
_iza_sc_VertexSymbols
4.4.4.6.6_{2}.10
4.6.4.6_{2}.4.6_{2}
4.4.6.6_{2}.6_{2}.8
4.8.4.8_{3}.6_{2}.8_{2}
4.4.4.8.6.6

#MMJT_TO_anneal_parms 49 18.205323314 26.752775656 0.480476983 0.377614499 0.010232508 0.511718959 0.338885910 0.127402832 0.346761313 0.256439529 0.054271326 0.412496541 0.412770583 0.133937927 0.155846659 0.155685170 0.056408915 0.431541306 0.427773953 -0.020971628 0.504692496 0.358893638 0.067430121 0.403162286 0.282041733 -0.001578138 0.390095514 0.143233593 0.239933126 0.137732456 0.459940716 0.371166915 0.163622956 0.175956151 0.080294606 0.366717160 0.343571746 0.088368132 0.250510716 0.225159731 0.048416490 0.408282996 0.511953429 0.117856559 0.132151029 0.189845166 0.079394672 0.073737509 0.086076087 0.294471077
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# 166
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# 15
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# 0 0 1
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# 1 34 1
# 1 37 1
# 1 0 3
# 2 37 2
# 2 0 3
# 2 0 4
# 3 20 3
# 3 34 3
# 4 7 4
# 4 35 4
# 4 37 4