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194_6_100605410 Dupes Run TOTOPOL

Structure Data

Name

194_6_100605410

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

18.576

UC volume (Å³)

7751.790

avg. TD₁₀

921

Lattice Parameters

23.075

16.810

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 38 57 81 113 155 204 257 311 366 432 507 579
VS T1	4.6.5.6.8.8_{2}
CS T2	1 4 9 17 30 51 78 107 142 188 236 282 344 415 478 551
VS T2	4.4.4.5.6.18_{2}
CS T3	1 4 10 19 32 52 77 110 151 195 239 291 357 422 482 554
VS T3	4.5.4.6_{2}.5.8_{3}
CS T4	1 4 11 22 36 56 88 125 157 197 250 311 370 424 497 590
VS T4	4.6_{2}.5.8.5.8
CS T5	1 4 11 22 37 58 85 121 161 198 241 302 369 438 512 587
VS T5	4.5.5.8_{3}.6.12
CS T6	1 4 10 20 37 58 82 111 150 206 260 306 366 436 501 568
VS T6	4.5.4.6.5.8

Topological Spheres data

D_i	D_f	D_sf
9.49	7.05	3.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100605410_bgbmin.cif
# energy = 0.205982
#FD = 18.58 T-atoms/1000 Angstroms^3

_cell_length_a           23.0754
_cell_length_b           23.0754
_cell_length_c           16.8102
_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 0.46638 0.39530 0.04625
O O_11_1 0.41279 0.41279 0.00000
O O_11_2 0.53917 0.46083 0.04493
O O_12_1 0.44729 0.37064 0.13681
O O_13_1 0.47239 0.33315 0.01095
Si Si2 0.36990 0.33258 0.15487
O O_22_1 0.36034 0.30986 0.25000
O O_24_1 0.35891 0.39646 0.13871
O O_25_1 0.32881 0.26712 0.08653
Si Si3 0.33703 0.53311 0.04030
O O_33_1 0.39335 0.60665 0.00618
O O_33_2 0.26337 0.52675 0.05173
O O_34_1 0.36388 0.51866 0.11906
Si Si4 0.33963 0.45078 0.16731
O O_44_1 0.37463 0.47636 0.25000
O O_46_1 0.26102 0.41133 0.17240
Si Si5 0.28229 0.21266 0.00938
O O_55_1 0.21006 0.21006 0.00000
O O_55_2 0.27351 0.13675 0.02118
O O_56_1 0.24153 0.31343 0.07849
Si Si6 0.22686 0.33115 0.16777
O O_66_1 0.24718 0.30551 0.25000
O O_66_2 0.14800 0.29601 0.17055

_iza_sc_Energy_eV_TO2 = 0.205982

_iza_sc_FrameworkDensity = 18.576402

_iza_sc_avgTD10 = 920.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 58 82 111 150 206 260 306 366 436 501 568 
1 4 11 22 36 56 88 125 157 197 250 311 370 424 497 590 
1 4 11 23 38 57 81 113 155 204 257 311 366 432 507 579 
1 4 10 19 32 52 77 110 151 195 239 291 357 422 482 554 
1 4 11 22 37 58 85 121 161 198 241 302 369 438 512 587 
1 4 9 17 30 51 78 107 142 188 236 282 344 415 478 551

loop_
_iza_sc_VertexSymbols
4.5.4.6.5.8
4.6_{2}.5.8.5.8
4.6.5.6.8.8_{2}
4.5.4.6_{2}.5.8_{3}
4.5.5.8_{3}.6.12
4.4.4.5.6.18_{2}

#MMJT_TO_anneal_parms 59 23.075400136 16.810157489 0.466379492 0.395304531 0.046250794 0.369900048 0.332581258 0.154866669 0.337029918 0.533108908 0.040295355 0.339631545 0.450782267 0.167309375 0.282292104 0.212661725 0.009382407 0.226859980 0.331146062 0.167770230 0.412786940 0.460833621 0.044927295 0.447293692 0.370641909 0.136814567 0.472390045 0.333151120 0.010948032 0.360341190 0.309862932 0.358909261 0.396463295 0.138714115 0.328809617 0.267124674 0.086526056 0.606651271 0.006179761 0.526746593 0.051728979 0.363879143 0.518656950 0.119060073 0.374631440 0.476363961 0.261019897 0.411327492 0.172399252 0.210062526 0.136753213 0.021181698 0.241533620 0.313431193 0.078490823 0.247176625 0.305510629 0.296009177 0.170545429 0.205981520
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 0 5
# 4 7 4
# 4 37 4
# 4 7 5
# 5 26 5
# 5 35 5