Viewer

194_6_100652595 Dupes Run TOTOPOL

Structure Data

Name

194_6_100652595

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

19.225

UC volume (Å³)

7490.080

avg. TD₁₀

836

Lattice Parameters

19.879

21.887

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 48 74 108 139 173 220 279 334 383 447 518
VS T1	4.5_{2}.4.8.5.8
CS T2	1 4 9 17 29 47 72 105 137 175 218 264 326 383 448 517
VS T2	4.4.4.5.6.8
CS T3	1 4 11 19 33 56 78 104 143 190 231 276 334 397 457 525
VS T3	4.5_{2}.5.6.6.12
CS T4	1 4 11 21 35 54 78 109 140 180 226 274 330 391 455 517
VS T4	4.5_{2}.5.8.5.12
CS T5	1 4 9 17 29 46 68 98 140 189 235 277 331 395 450 510
VS T5	4.4.4.6.8.10_{2}
CS T6	1 4 10 18 27 44 72 102 131 171 225 276 316 368 441 518
VS T6	4.5.4.10_{4}.5.8

Topological Spheres data

D_i	D_f	D_sf
8.45	4.83	2.16

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100652595_bgbmin.cif
# energy = 0.270163
#FD = 19.23 T-atoms/1000 Angstroms^3

_cell_length_a           19.8786
_cell_length_b           19.8786
_cell_length_c           21.8869
_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 0.46280 0.39726 0.05430
O O_11_1 0.43348 0.43348 0.00000
O O_11_2 0.55815 0.44185 0.04909
O O_12_1 0.44168 0.41236 0.12504
O O_13_1 0.41921 0.30307 0.04275
Si Si2 0.37754 0.36922 0.18073
O O_22_1 0.41507 0.38099 0.25000
O O_24_1 0.32042 0.40484 0.17913
O O_25_1 0.32549 0.27781 0.16406
Si Si3 0.24888 0.34288 0.00000
O O_33_1 0.17205 0.34411 0.01516
O O_34_1 0.30012 0.36650 0.06155
O O_36_1 0.26244 0.22105 0.04581
Si Si4 0.25898 0.37125 0.12331
O O_44_1 0.20738 0.41475 0.11844
O O_46_1 0.20496 0.28345 0.13114
Si Si5 0.24813 0.19728 0.18503
O O_55_1 0.21750 0.20959 0.25000
O O_55_2 0.28201 0.14101 0.19227
O O_56_1 0.17370 0.15450 0.13645
Si Si6 0.18398 0.21322 0.08496
O O_66_1 0.09646 0.19292 0.05356

_iza_sc_Energy_eV_TO2 = 0.270163

_iza_sc_FrameworkDensity = 19.225469

_iza_sc_avgTD10 = 835.167

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 54 78 109 140 180 226 274 330 391 455 517 
1 4 10 19 31 48 74 108 139 173 220 279 334 383 447 518 
1 4 11 19 33 56 78 104 143 190 231 276 334 397 457 525 
1 4 9 17 29 47 72 105 137 175 218 264 326 383 448 517 
1 4 9 17 29 46 68 98 140 189 235 277 331 395 450 510 
1 4 10 18 27 44 72 102 131 171 225 276 316 368 441 518

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.12
4.5_{2}.4.8.5.8
4.5_{2}.5.6.6.12
4.4.4.5.6.8
4.4.4.6.8.10_{2}
4.5.4.10_{4}.5.8

#MMJT_TO_anneal_parms 59 19.878559910 21.886941897 0.462804498 0.397261011 0.054300449 0.377544621 0.369219381 0.180729871 0.248882098 0.342882384 0.000000005 0.258979793 0.371251061 0.123305257 0.248128071 0.197284475 0.185027626 0.183983776 0.213219371 0.084960020 0.433475059 0.441847241 0.049086095 0.441681264 0.412359553 0.125037641 0.419209541 0.303065641 0.042754498 0.415066406 0.380985769 0.320422610 0.404840689 0.179130569 0.325488589 0.277807866 0.164062752 0.344108204 0.015157872 0.300120199 0.366496949 0.061553825 0.262438244 0.221045658 0.045813970 0.414751930 0.118442243 0.204960932 0.283446359 0.131139262 0.217503612 0.209586294 0.141006897 0.192267563 0.173702962 0.154503041 0.136445714 0.192922917 0.053562744 0.270162709
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 35 2
# 2 0 3
# 2 7 5
# 3 35 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 35 5