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194_6_100546816 Dupes Run TOTOPOL

Structure Data

Name

194_6_100546816

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

18.637

UC volume (Å³)

7726.434

avg. TD₁₀

712

Lattice Parameters

20.327

21.592

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 45 63 91 127 166 206 244 293 355 418 490
VS T1	4.5.4.6.12.16_{8}
CS T2	1 4 9 16 24 33 46 68 101 138 171 203 242 292 355 434
VS T2	4.6.4.6.4.6
CS T3	1 4 9 16 25 39 61 86 112 146 192 242 287 340 410 485
VS T3	4.4.4.5.6.12
CS T4	1 4 10 18 27 40 58 81 111 148 192 240 285 332 400 485
VS T4	4.5.4.6.6.8_{2}
CS T5	1 4 9 16 27 45 67 89 114 150 196 242 294 355 417 481
VS T5	4.4.4.12.5.12_{2}
CS T6	1 4 9 17 30 49 72 97 128 169 216 264 316 375 434 492
VS T6	4.4.4.8.5.12

Topological Spheres data

D_i	D_f	D_sf
11.42	3.24	1.84

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100546816_bgbmin.cif
# energy = 0.266764
#FD = 18.64 T-atoms/1000 Angstroms^3

_cell_length_a           20.3274
_cell_length_b           20.3274
_cell_length_c           21.5916
_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 0.46035 0.39283 0.04891
O O_11_1 0.42995 0.42995 0.00000
O O_11_2 0.55317 0.44683 0.04589
O O_12_1 0.42497 0.39457 0.11994
O O_13_1 0.30605 0.42951 -0.02185
Si Si2 0.40098 0.33730 0.18099
O O_22_1 0.42720 0.37853 0.25000
O O_24_1 0.44338 0.29190 0.16620
O O_25_1 0.31114 0.27691 0.18318
Si Si3 0.24646 0.34141 0.00000
O O_33_1 0.29252 0.29252 0.00000
O O_33_2 0.16239 0.32478 0.03325
O O_36_1 0.29786 0.21258 0.06430
Si Si4 0.53278 0.33229 0.17728
O O_44_1 0.54212 0.33278 0.25000
O O_44_2 0.57982 0.42018 0.15559
O O_44_3 0.56625 0.28313 0.14555
Si Si5 0.23222 0.19652 0.18490
O O_55_1 0.18984 0.19068 0.25000
O O_55_2 0.24811 0.12406 0.18065
O O_56_1 0.18094 0.20115 0.12624
Si Si6 0.20518 0.17051 0.06697
O O_66_1 0.16897 0.16897 0.00000
O O_66_2 0.16704 0.08352 0.08180

_iza_sc_Energy_eV_TO2 = 0.266764

_iza_sc_FrameworkDensity = 18.637327

_iza_sc_avgTD10 = 711.167

loop_
_iza_sc_CoordinationSequence
1 4 10 20 32 45 63 91 127 166 206 244 293 355 418 490 
1 4 10 18 27 40 58 81 111 148 192 240 285 332 400 485 
1 4 9 17 30 49 72 97 128 169 216 264 316 375 434 492 
1 4 9 16 24 33 46 68 101 138 171 203 242 292 355 434 
1 4 9 16 25 39 61 86 112 146 192 242 287 340 410 485 
1 4 9 16 27 45 67 89 114 150 196 242 294 355 417 481

loop_
_iza_sc_VertexSymbols
4.5.4.6.12.16_{8}
4.5.4.6.6.8_{2}
4.4.4.8.5.12
4.6.4.6.4.6
4.4.4.5.6.12
4.4.4.12.5.12_{2}

#MMJT_TO_anneal_parms 59 20.327411421 21.591563493 0.460352117 0.392826039 0.048912675 0.400982214 0.337298384 0.180992431 0.246463326 0.341410811 0.000000375 0.532775622 0.332290305 0.177282660 0.232215403 0.196517930 0.184896208 0.205181800 0.170506397 0.066973015 0.429945236 0.446829779 0.045892320 0.424966056 0.394573459 0.119943085 0.306045279 0.429514851 -0.021847667 0.427199415 0.378528402 0.443380826 0.291897906 0.166198642 0.311144008 0.276913520 0.183181469 0.292518072 0.324778248 0.033248928 0.297856131 0.212577802 0.064300876 0.542121424 0.332782403 0.420179826 0.155585423 0.283125947 0.145552779 0.189840010 0.190677723 0.124055706 0.180654400 0.180940026 0.201145986 0.126240084 0.168974217 0.083520724 0.081795815 0.266764347
# 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 7 2
# 2 35 2
# 2 7 5
# 3 26 3
# 3 34 3
# 3 37 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 37 5