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194_6_100374746 Dupes Run TOTOPOL

Structure Data

Name

194_6_100374746

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

20.713

UC volume (Å³)

6952.167

avg. TD₁₀

859

Lattice Parameters

27.140

10.899

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 55 78 105 146 188 228 276 326 379 441 513
VS T1	4.4.4.7_{3}.7_{3}.8
CS T2	1 4 10 22 42 66 88 110 140 181 230 289 360 435 502 561
VS T2	4.6.4.8.6.8
CS T3	1 4 10 21 36 57 84 112 140 174 221 276 333 400 479 553
VS T3	4.6.4.8_{3}.8.8_{2}
CS T4	1 4 9 18 31 50 78 107 137 181 234 278 315 364 428 494
VS T4	4.4.4.8.10.18_{32}
CS T5	1 4 9 18 30 47 74 105 136 170 212 263 319 379 448 527
VS T5	4.6.4.7_{2}.4.8_{2}
CS T6	1 4 9 19 35 55 78 107 147 190 229 271 326 391 457 532
VS T6	4.4.4.7_{4}.7_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
8.04	7.61	1.76

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100374746_bgbmin.cif
# energy = 0.277261
#FD = 20.71 T-atoms/1000 Angstroms^3

_cell_length_a           27.1396
_cell_length_b           27.1396
_cell_length_c           10.8989
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42080 0.47797 0.05908
O O_11_1 0.45604 0.45604 0.00000
O O_11_2 0.46677 0.53323 0.13666
O O_12_1 0.38113 0.41395 0.12279
O O_13_1 0.39918 0.49876 -0.05906
Si Si2 0.36688 0.34402 0.12212
O O_22_1 0.38730 0.33942 0.25000
O O_23_1 0.40480 0.31776 0.05706
O O_24_1 0.30032 0.29789 0.12000
Si Si3 0.47019 0.33456 0.09800
O O_33_1 0.47833 0.32701 0.25000
O O_35_1 0.31104 0.50046 0.00007
Si Si4 0.26925 0.22864 0.12289
O O_44_1 0.28676 0.20973 0.25000
O O_46_1 0.20022 0.20373 0.12470
O O_46_2 0.28750 0.20507 0.00260
Si Si5 0.33164 0.55056 0.10814
O O_55_1 0.32983 0.52702 0.25000
O O_55_2 0.39620 0.60380 0.07991
O O_55_3 0.28729 0.57458 0.10377
Si Si6 0.17814 0.24971 0.12197
O O_66_1 0.19866 0.28643 0.25000
O O_66_2 0.10907 0.21814 0.11377

_iza_sc_Energy_eV_TO2 = 0.277261

_iza_sc_FrameworkDensity = 20.712965

_iza_sc_avgTD10 = 858.167

loop_
_iza_sc_CoordinationSequence
1 4 9 18 30 47 74 105 136 170 212 263 319 379 448 527 
1 4 9 19 35 55 78 107 147 190 229 271 326 391 457 532 
1 4 10 21 36 57 84 112 140 174 221 276 333 400 479 553 
1 4 9 18 33 55 78 105 146 188 228 276 326 379 441 513 
1 4 10 22 42 66 88 110 140 181 230 289 360 435 502 561 
1 4 9 18 31 50 78 107 137 181 234 278 315 364 428 494

loop_
_iza_sc_VertexSymbols
4.6.4.7_{2}.4.8_{2}
4.4.4.7_{4}.7_{2}.8_{2}
4.6.4.8_{3}.8.8_{2}
4.4.4.7_{3}.7_{3}.8
4.6.4.8.6.8
4.4.4.8.10.18_{32}

#MMJT_TO_anneal_parms 60 27.139569934 10.898925267 0.420797346 0.477971793 0.059078346 0.366882424 0.344017673 0.122118882 0.470191030 0.334561973 0.097999211 0.269250484 0.228637900 0.122886973 0.331642366 0.550560356 0.108137058 0.178135773 0.249707351 0.121973747 0.456039903 0.533229126 0.136656809 0.381132234 0.413953600 0.122794883 0.399179666 0.498758690 -0.059061303 0.387302988 0.339423888 0.404795016 0.317760671 0.057056498 0.300323430 0.297888540 0.120000044 0.478329183 0.327011163 0.311038375 0.500461321 0.000069945 0.286756051 0.209732150 0.200220574 0.203734469 0.124700230 0.287498521 0.205073514 0.002596058 0.329826318 0.527023466 0.603795059 0.079909684 0.574582684 0.103773381 0.198664710 0.286427562 0.218137227 0.113773288 0.277260658
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 7 4
# 3 26 3
# 3 0 5
# 3 7 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 35 5