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194_6_93097924 Dupes Run TOTOPOL

Structure Data

Name

194_6_93097924

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.95

FD (T/1000 Å³)

15.338

UC volume (Å³)

9388.547

avg. TD₁₀

654

Lattice Parameters

28.539

13.310

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 26 40 57 80 105 135 175 211 251 296 342 396
VS T1	4.4.4.12_{3}.4_{2}.8
CS T2	1 4 11 20 29 39 57 83 110 145 180 214 263 319 368 414
VS T2	4.5_{2}.5.8.6.8_{2}
CS T3	1 4 10 17 26 41 59 78 106 139 174 217 253 289 346 404
VS T3	4_{2}.6.5.6.5_{2}.8
CS T4	1 4 11 18 28 44 57 77 108 143 177 214 258 305 364 427
VS T4	4.5_{2}.5.8.6.6
CS T5	1 4 9 14 25 41 55 74 103 135 167 207 249 288 341 392
VS T5	4.5.4.5.4_{2}.5
CS T6	1 4 9 17 27 42 62 78 96 130 177 220 258 302 355 420
VS T6	4.4.4.5.6.18

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_93097924_bgbmin.cif
# energy = 0.947481
#FD = 15.34 T-atoms/1000 Angstroms^3

_cell_length_a           28.5394
_cell_length_b           28.5394
_cell_length_c           13.3100
_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 0.48267 0.41741 0.00352
O O_11_1 0.45684 0.45684 0.00000
O O_11_2 0.54619 0.45381 -0.03549
O O_12_1 0.43896 0.36566 -0.06631
O O_13_1 0.47945 0.38860 0.11410
Si Si2 0.37786 0.34921 0.00000
O O_22_1 0.31285 0.31285 0.00000
O O_23_1 0.38499 0.36852 0.09006
O O_24_1 0.30432 0.34987 0.08818
Si Si3 0.41665 0.33871 0.12991
O O_33_1 0.40405 0.32248 0.25000
O O_35_1 0.28630 0.40200 -0.05593
Si Si4 0.25404 0.29347 0.12948
O O_44_1 0.24972 0.29742 0.25000
O O_45_1 0.21361 0.30768 0.07791
O O_46_1 0.24374 0.22783 0.09592
Si Si5 0.22892 0.35968 0.00002
O O_55_1 0.19429 0.38858 0.02638
O O_56_1 0.20890 0.32695 -0.10251
Si Si6 0.26509 0.18303 0.13209
O O_66_1 0.26252 0.18321 0.25000
O O_66_2 0.23527 0.11763 0.09482

_iza_sc_Energy_eV_TO2 = 0.947481

_iza_sc_FrameworkDensity = 15.337797

_iza_sc_avgTD10 = 653.167

loop_
_iza_sc_CoordinationSequence
1 4 8 15 26 40 57 80 105 135 175 211 251 296 342 396 
1 4 9 14 25 41 55 74 103 135 167 207 249 288 341 392 
1 4 10 17 26 41 59 78 106 139 174 217 253 289 346 404 
1 4 11 18 28 44 57 77 108 143 177 214 258 305 364 427 
1 4 11 20 29 39 57 83 110 145 180 214 263 319 368 414 
1 4 9 17 27 42 62 78 96 130 177 220 258 302 355 420

loop_
_iza_sc_VertexSymbols
4.4.4.12_{3}.4_{2}.8
4.5.4.5.4_{2}.5
4_{2}.6.5.6.5_{2}.8
4.5_{2}.5.8.6.6
4.5_{2}.5.8.6.8_{2}
4.4.4.5.6.18

#MMJT_TO_anneal_parms 58 28.539410797 13.310025132 0.482674411 0.417408826 0.003522441 0.377857945 0.349213241 0.000001285 0.416651457 0.338706350 0.129912080 0.254036344 0.293466467 0.129483870 0.228920381 0.359682095 0.000024846 0.265090238 0.183029356 0.132088705 0.456840151 0.453805617 -0.035492803 0.438958989 0.365660330 -0.066306565 0.479449673 0.388604592 0.114095465 0.312846540 0.384994056 0.368521623 0.090060265 0.304321735 0.349874680 0.088178281 0.404051936 0.322476595 0.286299718 0.401995167 -0.055927441 0.249724084 0.297422976 0.213613654 0.307683525 0.077907703 0.243739660 0.227830772 0.095924253 0.388580503 0.026375470 0.208902666 0.326950133 -0.102510353 0.262515846 0.183214676 0.117634085 0.094815186 0.947481284
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 7 2
# 1 7 3
# 2 26 2
# 2 7 4
# 3 26 3
# 3 0 4
# 3 0 5
# 4 35 4
# 4 7 5
# 5 26 5
# 5 37 5