Viewer

194_6_94890418 Dupes Run TOTOPOL

Structure Data

Name

194_6_94890418

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.80

FD (T/1000 Å³)

15.290

UC volume (Å³)

9418.148

avg. TD₁₀

608

Lattice Parameters

27.209

14.690

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 24 35 54 78 98 116 147 194 242 284 326 374
VS T1	4.4.4.6.6.8
CS T2	1 4 9 17 29 43 55 68 92 128 165 198 236 286 342 392
VS T2	4.4.4.6.8.8_{5}
CS T3	1 4 8 14 24 36 51 73 99 124 150 181 221 271 320 356
VS T3	4.4.4.6.4.8_{5}
CS T4	1 4 9 16 28 43 57 75 100 130 155 181 224 279 329 368
VS T4	4.4.4.6.6.6_{2}
CS T5	1 4 9 18 31 45 60 78 101 127 156 192 232 275 325 377
VS T5	4.4.4.8.8_{3}.12_{3}
CS T6	1 4 10 19 28 41 61 81 100 121 150 190 233 275 316 363
VS T6	4.6.4.8.6_{2}.8

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 1.017

data_194_6_94890418_bgbmin.cif
# energy = 0.803824
#FD = 15.29 T-atoms/1000 Angstroms^3

_cell_length_a           27.2089
_cell_length_b           27.2089
_cell_length_c           14.6897
_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 0.47909 0.42824 0.07369
O O_11_1 0.45481 0.45481 0.00000
O O_11_2 0.54536 0.45464 0.08135
O O_12_1 0.44754 0.39767 0.16353
O O_13_1 0.46148 0.37953 0.02673
Si Si2 0.39178 0.33484 0.14723
O O_22_1 0.36379 0.31587 0.25000
O O_23_1 0.35779 0.35871 0.08376
O O_24_1 0.28255 0.40322 -0.10170
Si Si3 0.39631 0.34456 0.00000
O O_34_1 0.28351 0.37931 0.03954
O O_35_1 0.36233 0.44174 0.08574
Si Si4 0.26639 0.42190 0.00005
O O_44_1 0.19940 0.39881 0.00868
O O_46_1 0.30556 0.49236 -0.01338
Si Si5 0.38685 0.50200 0.14358
O O_55_1 0.38203 0.48563 0.25000
O O_55_2 0.45354 0.54646 0.11929
O O_56_1 0.35102 0.53654 0.12815
Si Si6 0.33515 0.55428 0.03375
O O_66_1 0.39474 0.60526 -0.01491
O O_66_2 0.28668 0.57335 0.04545

_iza_sc_Energy_eV_TO2 = 0.803824

_iza_sc_FrameworkDensity = 15.289601

_iza_sc_avgTD10 = 606.833

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 36 51 73 99 124 150 181 221 271 320 356 
1 4 10 19 28 41 61 81 100 121 150 190 233 275 316 363 
1 4 9 16 28 43 57 75 100 130 155 181 224 279 329 368 
1 4 9 18 31 45 60 78 101 127 156 192 232 275 325 377 
1 4 9 16 24 35 54 78 98 116 147 194 242 284 326 374 
1 4 9 17 29 43 55 68 92 128 165 198 236 286 342 392

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.8_{5}
4.6.4.8.6_{2}.8
4.4.4.6.6.6_{2}
4.4.4.8.8_{3}.12_{3}
4.4.4.6.6.8
4.4.4.6.8.8_{5}

#MMJT_TO_anneal_parms 59 27.208879901 14.689748913 0.479089639 0.428237225 0.073693154 0.391779746 0.334837381 0.147229479 0.396306175 0.344564138 0.000000264 0.266394537 0.421902248 0.000047355 0.386851497 0.501999742 0.143579433 0.335154709 0.554280516 0.033750635 0.454814313 0.454636383 0.081346611 0.447542206 0.397673796 0.163533387 0.461481183 0.379527482 0.026729257 0.363785656 0.315868138 0.357793541 0.358709261 0.083757937 0.282553520 0.403219811 -0.101698263 0.283514445 0.379314517 0.039542931 0.362331783 0.441740046 0.085735299 0.398809291 0.008682522 0.305560237 0.492363326 -0.013378252 0.382025554 0.485630339 0.546458426 0.119289778 0.351015719 0.536536897 0.128154331 0.605261490 -0.014914858 0.573350572 0.045445742 0.803823693
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 7 2
# 1 7 3
# 2 7 3
# 2 7 4
# 3 35 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 0 5
# 5 34 5
# 5 35 5