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194_6_100371503 Dupes Run TOTOPOL

Structure Data

Name

194_6_100371503

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

19.155

UC volume (Å³)

7517.455

avg. TD₁₀

844

Lattice Parameters

24.921

13.976

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 50 75 106 146 191 239 299 373 447 515 591
VS T1	4.5.4.10.6.8
CS T2	1 4 9 16 27 46 72 98 128 172 222 276 343 414 481 551
VS T2	4.4.4.5.6.10
CS T3	1 4 9 17 30 49 71 100 138 175 217 269 327 396 475 552
VS T3	4.4.4.5.8.10
CS T4	1 4 9 17 31 54 85 118 149 186 244 326 418 499 559 604
VS T4	4.4.4.10.6.6
CS T5	1 4 9 17 30 49 74 104 137 179 218 253 309 377 457 558
VS T5	4.5.4.8.4.8
CS T6	1 4 10 20 33 49 71 103 144 190 235 279 329 398 493 591
VS T6	4.5.4.8.8.10

Topological Spheres data

D_i	D_f	D_sf
8.99	7.85	2.22

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100371503_bgbmin.cif
# energy = 0.299292
#FD = 19.16 T-atoms/1000 Angstroms^3

_cell_length_a           24.9214
_cell_length_b           24.9214
_cell_length_c           13.9764
_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 0.40690 0.47809 0.02918
O O_11_1 0.44069 0.44069 0.00000
O O_11_2 0.45683 0.54317 0.08348
O O_12_1 0.33833 0.43009 0.08704
O O_13_1 0.39445 0.49356 -0.07702
Si Si2 0.31178 0.35959 0.13847
O O_22_1 0.28899 0.35931 0.25000
O O_23_1 0.37722 0.36047 0.14646
O O_24_1 0.25408 0.29440 0.07260
Si Si3 0.43636 0.34999 0.14454
O O_33_1 0.46120 0.34725 0.25000
O O_35_1 0.41126 0.28892 0.09334
Si Si4 0.18621 0.25360 0.00000
O O_44_1 0.12495 0.24990 0.04948
O O_45_1 0.20376 0.30133 -0.08255
O O_46_1 0.19438 0.16769 0.07868
Si Si5 0.35936 0.23611 0.14818
O O_55_1 0.34289 0.25501 0.25000
O O_55_2 0.38841 0.19420 0.16119
Si Si6 0.12701 0.12550 0.13574
O O_66_1 0.13904 0.14019 0.25000
O O_66_2 0.06760 0.13521 0.10354
O O_66_3 0.10592 0.05296 0.11991

_iza_sc_Energy_eV_TO2 = 0.299292

_iza_sc_FrameworkDensity = 19.155436

_iza_sc_avgTD10 = 843.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 74 104 137 179 218 253 309 377 457 558 
1 4 10 20 33 49 71 103 144 190 235 279 329 398 493 591 
1 4 9 17 30 49 71 100 138 175 217 269 327 396 475 552 
1 4 10 19 31 50 75 106 146 191 239 299 373 447 515 591 
1 4 9 16 27 46 72 98 128 172 222 276 343 414 481 551 
1 4 9 17 31 54 85 118 149 186 244 326 418 499 559 604

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8
4.5.4.8.8.10
4.4.4.5.8.10
4.5.4.10.6.8
4.4.4.5.6.10
4.4.4.10.6.6

#MMJT_TO_anneal_parms 60 24.921428679 13.976355622 0.406902458 0.478090228 0.029178233 0.311781653 0.359590965 0.138474737 0.436364856 0.349987584 0.144536944 0.186213996 0.253597125 0.000000144 0.359364215 0.236109863 0.148183632 0.127010496 0.125504625 0.135743587 0.440693777 0.543171404 0.083476395 0.338330206 0.430086939 0.087036114 0.394452555 0.493561562 -0.077021987 0.288986055 0.359305858 0.377224988 0.360471837 0.146459259 0.254080876 0.294403656 0.072596090 0.461196444 0.347245172 0.411261641 0.288923698 0.093342696 0.249895271 0.049479720 0.203756326 0.301329006 -0.082550650 0.194377167 0.167693007 0.078681690 0.342889620 0.255006665 0.194203730 0.161188052 0.139041169 0.140190434 0.135209874 0.103538457 0.052962174 0.119905675 0.299292254
# 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 2
# 1 0 3
# 2 26 2
# 2 0 4
# 3 35 3
# 3 7 4
# 3 7 5
# 4 26 4
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5