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194_6_103442104 Dupes Run TOTOPOL

Structure Data

Name

194_6_103442104

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

21.416

UC volume (Å³)

6724.055

avg. TD₁₀

920

Lattice Parameters

20.794

17.956

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 35 57 82 110 151 201 252 318 395 465 538 636
VS T1	4.5.4.5.4.8
CS T2	1 4 11 22 37 59 89 124 170 221 271 340 428 503 571 663
VS T2	4.8.5.6.5.8_{2}
CS T3	1 4 9 18 34 58 91 130 169 215 274 336 402 488 588 670
VS T3	4.4.4.12.6_{2}.8
CS T4	1 4 9 17 29 46 71 103 139 187 239 289 358 451 542 608
VS T4	4.4.4.6.6_{2}.8
CS T5	1 4 11 22 38 57 85 126 165 209 272 336 393 468 563 658
VS T5	4.8.5_{2}.8.5_{2}.8_{2}
CS T6	1 4 9 16 24 34 51 81 125 175 224 269 315 378 467 571
VS T6	4.6.4.6.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.45	6.05	1.70

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103442104_bgbmin.cif
# energy = 0.247317
#FD = 21.42 T-atoms/1000 Angstroms^3

_cell_length_a           20.7943
_cell_length_b           20.7943
_cell_length_c           17.9561
_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 0.38365 0.47274 0.00000
O O_11_1 0.43637 0.43637 0.00000
O O_11_2 0.43791 0.56209 0.02601
O O_12_1 0.30037 0.40531 0.03741
O O_13_1 0.48109 0.36289 0.08897
Si Si2 0.23826 0.33184 0.09106
O O_22_1 0.15369 0.30739 0.06621
O O_24_1 0.24823 0.25498 0.10005
O O_25_1 0.25245 0.36607 0.17294
Si Si3 0.42398 0.33682 0.16131
O O_33_1 0.45666 0.35959 0.25000
O O_34_1 0.36477 0.24879 0.15833
O O_35_1 0.37812 0.37411 0.13577
Si Si4 0.27432 0.20941 0.16288
O O_44_1 0.25229 0.21679 0.25000
O O_44_2 0.24139 0.12070 0.14273
Si Si5 0.34254 0.41505 0.17230
O O_55_1 0.37786 0.42990 0.25000
O O_56_1 0.37187 0.49443 0.14244
Si Si6 0.33236 0.53898 0.16121
O O_66_1 0.33190 0.54262 0.25000
O O_66_2 0.37859 0.62141 0.12715
O O_66_3 0.24878 0.49757 0.12911

_iza_sc_Energy_eV_TO2 = 0.247317

_iza_sc_FrameworkDensity = 21.415577

_iza_sc_avgTD10 = 918.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 38 57 85 126 165 209 272 336 393 468 563 658 
1 4 11 22 37 59 89 124 170 221 271 340 428 503 571 663 
1 4 9 18 35 57 82 110 151 201 252 318 395 465 538 636 
1 4 9 18 34 58 91 130 169 215 274 336 402 488 588 670 
1 4 9 17 29 46 71 103 139 187 239 289 358 451 542 608 
1 4 9 16 24 34 51 81 125 175 224 269 315 378 467 571

loop_
_iza_sc_VertexSymbols
4.8.5_{2}.8.5_{2}.8_{2}
4.8.5.6.5.8_{2}
4.5.4.5.4.8
4.4.4.12.6_{2}.8
4.4.4.6.6_{2}.8
4.6.4.6.4.8_{2}

#MMJT_TO_anneal_parms 60 20.794348914 17.956075249 0.383651438 0.472738717 0.000000093 0.238261337 0.331835785 0.091058232 0.423980117 0.336824389 0.161310788 0.274320652 0.209411322 0.162882128 0.342538085 0.415047395 0.172299956 0.332362649 0.538976023 0.161214703 0.436365728 0.562085597 0.026013666 0.300369678 0.405313512 0.037406362 0.481086124 0.362894472 0.088973917 0.307385041 0.066211190 0.248234224 0.254981732 0.100050447 0.252454999 0.366069779 0.172942930 0.456659522 0.359591257 0.364773107 0.248785317 0.158333904 0.378120499 0.374108975 0.135765285 0.252294355 0.216791519 0.120696265 0.142725982 0.377855876 0.429896120 0.371872339 0.494432578 0.142442707 0.331896780 0.542620908 0.621411182 0.127146668 0.497566761 0.129111970 0.247317172
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 37 3
# 4 26 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5