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194_6_100535368 Dupes Run TOTOPOL

Structure Data

Name

194_6_100535368

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

21.702

UC volume (Å³)

6635.285

avg. TD₁₀

1010

Lattice Parameters

19.738

19.666

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 41 66 93 125 167 222 284 349 419 497 589 685
VS T1	4.5.4.8_{2}.5.8
CS T2	1 4 10 23 44 72 102 137 187 251 314 370 433 514 607 704
VS T2	4.6.4.8_{2}.6.6
CS T3	1 4 10 20 34 52 79 114 156 207 260 321 392 472 562 653
VS T3	4.5_{2}.4.6.6.8
CS T4	1 4 12 24 39 59 90 133 175 219 279 355 436 506 581 675
VS T4	5_{2}.8_{3}.6.6.6.8
CS T5	1 4 10 20 39 67 96 125 169 227 288 350 419 494 580 682
VS T5	4.4.5.8.5.12
CS T6	1 4 9 17 29 46 70 105 149 192 234 287 364 460 555 638
VS T6	4.4.4.8_{2}.6.6

Topological Spheres data

D_i	D_f	D_sf
7.97	2.37	1.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100535368_bgbmin.cif
# energy = 0.252953
#FD = 21.70 T-atoms/1000 Angstroms^3

_cell_length_a           19.7380
_cell_length_b           19.7380
_cell_length_c           19.6663
_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 0.45211 0.38772 0.06179
O O_11_1 0.42383 0.42383 0.00000
O O_11_2 0.54632 0.45368 0.07958
O O_12_1 0.39077 0.34829 0.13049
O O_13_1 0.30600 0.43497 -0.02806
Si Si2 0.30963 0.27331 0.17190
O O_22_1 0.32677 0.25010 0.25000
O O_24_1 0.25745 0.30677 0.18633
O O_25_1 0.24415 0.19943 0.12182
Si Si3 0.24819 0.34603 0.00227
O O_33_1 0.28778 0.28778 0.00000
O O_33_2 0.15587 0.31174 -0.02319
O O_34_1 0.24541 0.35895 0.07761
Si Si4 0.26009 0.37558 0.15274
O O_44_1 0.19257 0.38515 0.18594
O O_46_1 0.34158 0.44992 0.16260
Si Si5 0.15258 0.15076 0.08335
O O_55_1 0.15799 0.15799 0.00000
O O_55_2 0.08867 0.17734 0.10903
O O_55_3 0.11661 0.05831 0.10083
Si Si6 0.33461 0.52485 0.16984
O O_66_1 0.33364 0.53999 0.25000
O O_66_2 0.40782 0.59218 0.13208
O O_66_3 0.25927 0.51854 0.13161

_iza_sc_Energy_eV_TO2 = 0.252953

_iza_sc_FrameworkDensity = 21.702267

_iza_sc_avgTD10 = 1008.833

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 66 93 125 167 222 284 349 419 497 589 685 
1 4 12 24 39 59 90 133 175 219 279 355 436 506 581 675 
1 4 10 20 39 67 96 125 169 227 288 350 419 494 580 682 
1 4 10 20 34 52 79 114 156 207 260 321 392 472 562 653 
1 4 10 23 44 72 102 137 187 251 314 370 433 514 607 704 
1 4 9 17 29 46 70 105 149 192 234 287 364 460 555 638

loop_
_iza_sc_VertexSymbols
4.5.4.8_{2}.5.8
5_{2}.8_{3}.6.6.6.8
4.4.5.8.5.12
4.5_{2}.4.6.6.8
4.6.4.8_{2}.6.6
4.4.4.8_{2}.6.6

#MMJT_TO_anneal_parms 59 19.737972450 19.666255758 0.452105818 0.387715757 0.061790547 0.309626998 0.273307356 0.171901863 0.248185854 0.346028239 0.002265620 0.260094572 0.375581858 0.152735918 0.152578045 0.150760736 0.083350921 0.334606935 0.524852752 0.169844648 0.423830419 0.453676318 0.079579490 0.390773210 0.348288167 0.130493745 0.306000174 0.434971680 -0.028060011 0.326771709 0.250104689 0.257450099 0.306773723 0.186334872 0.244146739 0.199433231 0.121817082 0.287776737 0.311740069 -0.023189863 0.245409175 0.358951853 0.077611703 0.385148227 0.185936641 0.341580426 0.449915588 0.162600986 0.157992510 0.177338490 0.109033222 0.058305561 0.100834988 0.333636342 0.539993214 0.592183311 0.132080296 0.518538247 0.131609749 0.252952505
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 35 2
# 2 0 3
# 3 35 3
# 3 0 5
# 4 7 4
# 4 35 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 35 5