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194_6_100910974 Dupes Run TOTOPOL

Structure Data

Name

194_6_100910974

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

22.644

UC volume (Å³)

6359.334

avg. TD₁₀

1020

Lattice Parameters

22.388

14.650

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 42 64 93 129 172 228 285 336 396 473 565 660
VS T1	4.6.5.8_{2}.8.8_{2}
CS T2	1 4 9 18 36 64 96 127 163 216 284 356 426 491 553 620
VS T2	4.4.4.6.6.8
CS T3	1 4 9 19 35 56 86 125 171 219 266 323 393 470 552 639
VS T3	4.4.4.5.8.8_{2}
CS T4	1 4 10 20 35 60 92 129 170 214 269 333 403 475 550 636
VS T4	4.4.5.6.8.8
CS T5	1 4 11 25 42 62 90 127 172 221 278 344 409 474 548 629
VS T5	4.6.6.8.6.8_{2}
CS T6	1 4 10 20 38 62 92 126 165 218 277 337 400 473 558 647
VS T6	4.5.4.8.5.8

Topological Spheres data

D_i	D_f	D_sf
7.02	2.21	1.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100910974_bgbmin.cif
# energy = 0.274949
#FD = 22.64 T-atoms/1000 Angstroms^3

_cell_length_a           22.3881
_cell_length_b           22.3881
_cell_length_c           14.6503
_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 0.46849 0.40197 0.06679
O O_11_1 0.43037 0.43037 0.00000
O O_11_2 0.53273 0.46727 0.11704
O O_12_1 0.41286 0.35070 0.14151
O O_13_1 0.35918 0.49743 -0.01139
Si Si2 0.32886 0.30571 0.14110
O O_22_1 0.30534 0.27625 0.25000
O O_24_1 0.30246 0.35976 0.11220
O O_25_1 0.30584 0.25050 0.05296
Si Si3 0.33322 0.52942 0.06779
O O_33_1 0.39589 0.60411 0.09874
O O_33_2 0.26855 0.53710 0.03147
O O_34_1 0.30835 0.47736 0.15378
Si Si4 0.25935 0.39442 0.14977
O O_44_1 0.23910 0.36393 0.25000
O O_44_2 0.18769 0.37539 0.09557
Si Si5 0.19029 0.24707 0.01791
O O_55_1 0.17034 0.17034 0.00000
O O_55_2 0.12800 0.25600 0.00097
O O_56_1 0.19254 0.22893 0.12709
Si Si6 0.13535 0.13890 0.14403
O O_66_1 0.12463 0.13155 0.25000
O O_66_2 0.05826 0.11651 0.10413
O O_66_3 0.15829 0.07915 0.12106

_iza_sc_Energy_eV_TO2 = 0.274949

_iza_sc_FrameworkDensity = 22.643859

_iza_sc_avgTD10 = 1018.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 38 62 92 126 165 218 277 337 400 473 558 647 
1 4 11 24 42 64 93 129 172 228 285 336 396 473 565 660 
1 4 10 20 35 60 92 129 170 214 269 333 403 475 550 636 
1 4 9 19 35 56 86 125 171 219 266 323 393 470 552 639 
1 4 11 25 42 62 90 127 172 221 278 344 409 474 548 629 
1 4 9 18 36 64 96 127 163 216 284 356 426 491 553 620

loop_
_iza_sc_VertexSymbols
4.5.4.8.5.8
4.6.5.8_{2}.8.8_{2}
4.4.5.6.8.8
4.4.4.5.8.8_{2}
4.6.6.8.6.8_{2}
4.4.4.6.6.8

#MMJT_TO_anneal_parms 60 22.388100815 14.650313125 0.468490264 0.401971767 0.066786142 0.328864928 0.305706310 0.141096210 0.333224169 0.529424963 0.067791494 0.259352795 0.394415721 0.149765397 0.190290754 0.247066697 0.017909852 0.135353106 0.138898046 0.144029725 0.430368261 0.467273656 0.117036038 0.412857973 0.350698459 0.141510919 0.359178260 0.497431730 -0.011393817 0.305342085 0.276251399 0.302456659 0.359760453 0.112200614 0.305841578 0.250502601 0.052957165 0.604110714 0.098743787 0.537101492 0.031474583 0.308345963 0.477361009 0.153780730 0.239095714 0.363925029 0.375388178 0.095569307 0.170337115 0.256003885 0.000974382 0.192535764 0.228930228 0.127090341 0.124625158 0.131549972 0.116513623 0.104125763 0.079145749 0.121060980 0.274948991
# 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 7 4
# 2 34 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 35 3
# 4 7 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5