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194_6_99660644 Dupes Run TOTOPOL

Structure Data

Name

194_6_99660644

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.443

UC volume (Å³)

6715.407

avg. TD₁₀

1000

Lattice Parameters

22.587

15.199

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 40 67 95 127 173 223 268 316 371 436 517 608
VS T1	4.5.4.6.6_{2}.8_{2}
CS T2	1 4 11 23 40 60 85 121 164 215 274 334 391 445 500 566
VS T2	4.6.5.8_{2}.6.6_{2}
CS T3	1 4 10 21 37 55 75 106 154 213 277 342 404 460 509 559
VS T3	4.6_{2}.4.8_{3}.6.6
CS T4	1 4 11 24 41 65 101 140 175 211 254 309 378 453 524 603
VS T4	4.5.6.8.8.8_{2}
CS T5	1 4 11 23 37 57 85 115 155 209 266 325 385 444 503 566
VS T5	4.6_{2}.5.8_{4}.6.8_{4}
CS T6	1 4 10 22 42 68 96 128 170 218 265 314 372 443 527 612
VS T6	4.5.4.8_{2}.6.8

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_99660644_bgbmin.cif
# energy = 0.267010
#FD = 21.44 T-atoms/1000 Angstroms^3

_cell_length_a           22.5871
_cell_length_b           22.5871
_cell_length_c           15.1992
_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 0.38821 0.47045 0.00332
O O_11_1 0.41885 0.41885 0.00000
O O_11_2 0.45104 0.54896 0.00430
O O_12_1 0.34187 0.45626 0.09283
O O_13_1 0.34190 0.45842 -0.08368
Si Si2 0.27023 0.40507 0.14413
O O_22_1 0.28374 0.40409 0.25000
O O_22_2 0.21543 0.43086 0.12857
O O_24_1 0.23956 0.32886 0.10134
Si Si3 0.43580 0.28085 0.15523
O O_33_1 0.46761 0.31461 0.25000
O O_33_2 0.46749 0.23375 0.12549
O O_35_1 0.35213 0.23080 0.16749
Si Si4 0.21537 0.28895 0.00625
O O_44_1 0.22106 0.22106 0.00000
O O_44_2 0.13937 0.27874 -0.02262
O O_45_1 0.27435 0.32006 -0.06887
Si Si5 0.28814 0.23992 0.16280
O O_55_1 0.29258 0.28550 0.25000
O O_56_1 0.20807 0.16853 0.15029
Si Si6 0.12517 0.12358 0.10861
O O_66_1 0.11467 0.11467 0.00000
O O_66_2 0.07718 0.15435 0.14375
O O_66_3 0.09289 0.04645 0.14683

_iza_sc_Energy_eV_TO2 = 0.267010

_iza_sc_FrameworkDensity = 21.443164

_iza_sc_avgTD10 = 999.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 65 101 140 175 211 254 309 378 453 524 603 
1 4 10 22 42 68 96 128 170 218 265 314 372 443 527 612 
1 4 10 21 40 67 95 127 173 223 268 316 371 436 517 608 
1 4 11 23 40 60 85 121 164 215 274 334 391 445 500 566 
1 4 11 23 37 57 85 115 155 209 266 325 385 444 503 566 
1 4 10 21 37 55 75 106 154 213 277 342 404 460 509 559

loop_
_iza_sc_VertexSymbols
4.5.6.8.8.8_{2}
4.5.4.8_{2}.6.8
4.5.4.6.6_{2}.8_{2}
4.6.5.8_{2}.6.6_{2}
4.6_{2}.5.8_{4}.6.8_{4}
4.6_{2}.4.8_{3}.6.6

#MMJT_TO_anneal_parms 59 22.587123505 15.199214024 0.388205399 0.470445515 0.003315728 0.270232245 0.405069332 0.144126396 0.435804042 0.280848587 0.155232699 0.215374944 0.288949255 0.006251112 0.288143983 0.239915883 0.162796694 0.125169492 0.123582912 0.108605054 0.418850942 0.548956521 0.004296448 0.341869825 0.456256766 0.092834873 0.341903833 0.458415252 -0.083683585 0.283736295 0.404090364 0.430863512 0.128570416 0.239559054 0.328856602 0.101341766 0.467607404 0.314611755 0.233747318 0.125487736 0.352132563 0.230798555 0.167491234 0.221061872 0.278739438 -0.022615672 0.274351630 0.320057613 -0.068867647 0.292576582 0.285498465 0.208066378 0.168525928 0.150294422 0.114666675 0.154352120 0.143749555 0.046445582 0.146834927 0.267010069
# 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 35 1
# 1 0 3
# 2 26 2
# 2 37 2
# 2 0 4
# 3 7 3
# 3 35 3
# 3 7 4
# 4 26 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5