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194_6_102232898 Dupes Run TOTOPOL

Structure Data

Name

194_6_102232898

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

16.370

UC volume (Å³)

8796.646

avg. TD₁₀

625

Lattice Parameters

19.747

26.048

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 43 62 80 104 140 173 204 248 299 345 389
VS T1	4.8.4.8.4.10
CS T2	1 4 9 18 31 44 59 81 107 135 173 221 260 287 327 382
VS T2	4.8.4.8.4.10
CS T3	1 4 8 14 25 39 54 75 101 126 156 196 243 294 343 390
VS T3	4.4.4.10.4.10
CS T4	1 4 8 13 22 38 60 84 108 132 158 193 241 291 330 365
VS T4	4.4.4.6.4.8
CS T5	1 4 8 13 21 35 57 84 111 135 158 184 217 267 338 414
VS T5	4.4.4.6.4.8
CS T6	1 4 8 12 18 30 49 72 96 122 151 182 218 264 324 392
VS T6	4.4.4.6.4.10

Topological Spheres data

D_i	D_f	D_sf
8.70	3.04	3.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102232898_bgbmin.cif
# energy = 0.237744
#FD = 16.37 T-atoms/1000 Angstroms^3

_cell_length_a           19.7473
_cell_length_b           19.7473
_cell_length_c           26.0478
_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 0.44945 0.39922 0.04553
O O_11_1 0.43840 0.43840 0.00000
O O_11_2 0.53672 0.46328 0.06486
O O_12_1 0.38415 0.39077 0.08450
O O_13_1 0.32380 0.43666 -0.01212
Si Si2 0.41931 0.41685 0.14083
O O_22_1 0.48814 0.51186 0.14480
O O_24_1 0.46028 0.36188 0.14759
O O_25_1 0.33821 0.39124 0.17637
Si Si3 0.33213 0.52008 0.00000
O O_33_1 0.41595 0.58405 0.02522
O O_33_2 0.25695 0.51389 0.02909
O O_34_1 0.33198 0.53455 -0.06230
Si Si4 0.52256 0.33388 0.12535
O O_44_1 0.60762 0.39238 0.14982
O O_44_2 0.49400 0.24700 0.14715
Si Si5 0.24141 0.32932 0.18858
O O_55_1 0.23324 0.32028 0.25000
O O_55_2 0.17924 0.35848 0.16956
O O_56_1 0.21387 0.24116 0.16533
Si Si6 0.15265 0.15259 0.18788
O O_66_1 0.15735 0.15477 0.25000
O O_66_2 0.06411 0.12821 0.17072
O O_66_3 0.17383 0.08692 0.16715

_iza_sc_Energy_eV_TO2 = 0.237744

_iza_sc_FrameworkDensity = 16.369892

_iza_sc_avgTD10 = 624.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 39 54 75 101 126 156 196 243 294 343 390 
1 4 9 17 28 43 62 80 104 140 173 204 248 299 345 389 
1 4 8 12 18 30 49 72 96 122 151 182 218 264 324 392 
1 4 8 13 21 35 57 84 111 135 158 184 217 267 338 414 
1 4 9 18 31 44 59 81 107 135 173 221 260 287 327 382 
1 4 8 13 22 38 60 84 108 132 158 193 241 291 330 365

loop_
_iza_sc_VertexSymbols
4.4.4.10.4.10
4.8.4.8.4.10
4.4.4.6.4.10
4.4.4.6.4.8
4.8.4.8.4.10
4.4.4.6.4.8

#MMJT_TO_anneal_parms 61 19.747305955 26.047758018 0.449447114 0.399215245 0.045529083 0.419313569 0.416847334 0.140830592 0.332130536 0.520083420 0.000000065 0.522560796 0.333875482 0.125350277 0.241407654 0.329315712 0.188576890 0.152654132 0.152588449 0.187878568 0.438402127 0.463277527 0.064858338 0.384149061 0.390769248 0.084501923 0.323796504 0.436664730 -0.012115291 0.511863790 0.144799855 0.460283717 0.361881435 0.147594116 0.338214864 0.391236621 0.176365943 0.584052175 0.025216132 0.513893227 0.029092456 0.331981944 0.534549771 -0.062303410 0.392383014 0.149821381 0.247000590 0.147151084 0.233237281 0.320275336 0.358478133 0.169558437 0.213865488 0.241159683 0.165333918 0.157350152 0.154771083 0.128212793 0.170718939 0.086917066 0.167152827 0.237743890
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 7 3
# 3 34 3
# 3 37 3
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5