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194_6_100690084 Dupes Run TOTOPOL

Structure Data

Name

194_6_100690084

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

21.421

UC volume (Å³)

6722.401

avg. TD₁₀

965

Lattice Parameters

23.587

13.953

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 67 98 128 163 219 276 328 396 475 555 642
VS T1	4.8_{2}.5.6.5.8
CS T2	1 4 10 22 43 65 87 121 162 204 263 335 395 451 532 636
VS T2	4.4.6.8_{2}.7.8_{2}
CS T3	1 4 9 18 33 52 72 96 132 178 226 286 364 438 500 574
VS T3	4.6.4.7_{2}.4.8
CS T4	1 4 9 18 35 65 106 148 188 234 294 361 422 479 547 640
VS T4	4.4.4.8.6.8
CS T5	1 4 10 21 41 64 93 140 191 232 273 328 399 477 554 634
VS T5	4.5_{2}.4.8.8.8
CS T6	1 4 9 17 28 44 66 94 127 167 220 283 354 434 513 579
VS T6	4.4.4.8.6.7_{2}

Topological Spheres data

D_i	D_f	D_sf
8.09	1.98	1.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100690084_bgbmin.cif
# energy = 0.284467
#FD = 21.42 T-atoms/1000 Angstroms^3

_cell_length_a           23.5869
_cell_length_b           23.5869
_cell_length_c           13.9525
_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 0.47953 0.40151 0.02381
O O_11_1 0.44540 0.44540 0.00000
O O_11_2 0.55042 0.44958 0.07112
O O_12_1 0.43015 0.35779 0.10640
O O_13_1 0.49016 0.35879 -0.06450
Si Si2 0.35241 0.32439 0.13387
O O_22_1 0.34859 0.32073 0.25000
O O_24_1 0.30894 0.36198 0.08757
O O_24_2 0.32768 0.25179 0.09019
Si Si3 0.33514 0.53236 0.13533
O O_33_1 0.33549 0.51371 0.25000
O O_33_2 0.38985 0.61015 0.12292
O O_33_3 0.26065 0.52130 0.10922
Si Si4 0.23773 0.33684 0.02143
O O_44_1 0.18103 0.36207 0.03880
O O_45_1 0.20661 0.26856 0.05497
Si Si5 0.18792 0.24570 0.15800
O O_55_1 0.22775 0.29176 0.25000
O O_55_2 0.11714 0.23429 0.16079
O O_56_1 0.18669 0.18042 0.15859
Si Si6 0.12361 0.12260 0.11426
O O_66_1 0.12526 0.12526 0.00000
O O_66_2 0.05627 0.11253 0.15527
O O_66_3 0.12615 0.06308 0.15303

_iza_sc_Energy_eV_TO2 = 0.284467

_iza_sc_FrameworkDensity = 21.420865

_iza_sc_avgTD10 = 964.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 93 140 191 232 273 328 399 477 554 634 
1 4 11 24 43 67 98 128 163 219 276 328 396 475 555 642 
1 4 9 18 35 65 106 148 188 234 294 361 422 479 547 640 
1 4 10 22 43 65 87 121 162 204 263 335 395 451 532 636 
1 4 9 18 33 52 72 96 132 178 226 286 364 438 500 574 
1 4 9 17 28 44 66 94 127 167 220 283 354 434 513 579

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8.8.8
4.8_{2}.5.6.5.8
4.4.4.8.6.8
4.4.6.8_{2}.7.8_{2}
4.6.4.7_{2}.4.8
4.4.4.8.6.7_{2}

#MMJT_TO_anneal_parms 60 23.586918027 13.952514101 0.479528626 0.401506965 0.023811485 0.352405772 0.324388019 0.133866707 0.335144923 0.532362532 0.135330364 0.237726613 0.336836921 0.021426596 0.187921030 0.245700206 0.158000243 0.123608216 0.122601467 0.114255579 0.445399590 0.449576216 0.071115150 0.430154798 0.357792680 0.106396203 0.490157049 0.358794263 -0.064497117 0.348586702 0.320732280 0.308935656 0.361977241 0.087567177 0.327679416 0.251785984 0.090194845 0.335488246 0.513706798 0.610152399 0.122922439 0.521303882 0.109216117 0.362066706 0.038799065 0.206610798 0.268558797 0.054974808 0.227749222 0.291759890 0.234289418 0.160790428 0.186688359 0.180418750 0.158594272 0.125259754 0.112532774 0.155272684 0.063077481 0.153034376 0.284466518
# 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 7 3
# 2 26 2
# 2 34 2
# 2 35 2
# 3 35 3
# 3 0 4
# 4 26 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5