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194_6_100575711 Dupes Run TOTOPOL

Structure Data

Name

194_6_100575711

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

20.314

UC volume (Å³)

7088.850

avg. TD₁₀

797

Lattice Parameters

24.300

13.862

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 18 29 45 66 98 149 210 257 290 340 429 537
VS T1	4.4.4.6.4.8
CS T2	1 4 10 19 32 50 72 106 148 184 223 275 343 425 505 566
VS T2	4.5.4.8_{2}.8.18
CS T3	1 4 9 18 36 61 82 101 135 188 244 293 341 397 469 558
VS T3	4.5.4.8.4.8
CS T4	1 4 11 23 35 50 79 116 147 180 230 299 376 436 482 542
VS T4	4.8.5.8.5.8_{2}
CS T5	1 4 8 14 27 49 74 96 124 171 228 278 324 387 476 569
VS T5	4.4.4.5.4.16
CS T6	1 4 8 15 26 39 58 87 126 168 204 246 308 380 456 539
VS T6	4.4.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
10.13	9.87	1.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100575711_bgbmin.cif
# energy = 0.279953
#FD = 20.31 T-atoms/1000 Angstroms^3

_cell_length_a           24.3001
_cell_length_b           24.3001
_cell_length_c           13.8621
_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 0.47276 0.40228 0.02871
O O_11_1 0.44937 0.44937 0.00000
O O_11_2 0.54405 0.45595 0.07130
O O_12_1 0.40875 0.37332 0.10188
O O_13_1 0.47476 0.35517 -0.06238
Si Si2 0.33900 0.31574 0.13377
O O_22_1 0.33338 0.31459 0.25000
O O_24_1 0.27270 0.30989 0.08488
O O_25_1 0.34684 0.25932 0.09832
Si Si3 0.29733 0.46783 0.13940
O O_33_1 0.32427 0.49487 0.25000
O O_33_2 0.24608 0.49217 0.10374
O O_34_1 0.25268 0.39445 0.15408
Si Si4 0.21863 0.32056 0.14310
O O_44_1 0.20669 0.28908 0.25000
O O_44_2 0.14865 0.29731 0.09098
Si Si5 0.41096 0.26273 0.13687
O O_55_1 0.40313 0.25304 0.25000
O O_55_2 0.41403 0.20702 0.08321
O O_56_1 0.47909 0.32564 0.11942
Si Si6 0.54728 0.33291 0.13609
O O_66_1 0.55868 0.33317 0.25000
O O_66_2 0.60419 0.39581 0.08758
O O_66_3 0.54769 0.27385 0.08650

_iza_sc_Energy_eV_TO2 = 0.279953

_iza_sc_FrameworkDensity = 20.313526

_iza_sc_avgTD10 = 796.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 35 50 79 116 147 180 230 299 376 436 482 542 
1 4 10 19 32 50 72 106 148 184 223 275 343 425 505 566 
1 4 9 18 36 61 82 101 135 188 244 293 341 397 469 558 
1 4 8 14 27 49 74 96 124 171 228 278 324 387 476 569 
1 4 8 15 26 39 58 87 126 168 204 246 308 380 456 539 
1 4 8 12 18 29 45 66 98 149 210 257 290 340 429 537

loop_
_iza_sc_VertexSymbols
4.8.5.8.5.8_{2}
4.5.4.8_{2}.8.18
4.5.4.8.4.8
4.4.4.5.4.16
4.4.4.8.4.8
4.4.4.6.4.8

#MMJT_TO_anneal_parms 61 24.300130322 13.862109782 0.472759398 0.402278719 0.028709249 0.339000506 0.315736105 0.133767595 0.297334739 0.467828384 0.139401785 0.218627980 0.320559428 0.143098091 0.410961597 0.262730997 0.136872495 0.547282706 0.332905608 0.136090209 0.449366187 0.455953960 0.071298609 0.408746026 0.373322248 0.101877712 0.474762976 0.355169801 -0.062377595 0.333384930 0.314592069 0.272704488 0.309889109 0.084884225 0.346835041 0.259316634 0.098321472 0.324273814 0.494872721 0.492166488 0.103739615 0.252678900 0.394449304 0.154076034 0.206685693 0.289081047 0.297309148 0.090981586 0.403130189 0.253043577 0.207017294 0.083209915 0.479087853 0.325635135 0.119418020 0.558682773 0.333165909 0.395806257 0.087584001 0.273846365 0.086501332 0.279953467
# 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 26 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 35 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5