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194_6_100828149 Dupes Run TOTOPOL

Structure Data

Name

194_6_100828149

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

23.436

UC volume (Å³)

6144.511

avg. TD₁₀

999

Lattice Parameters

24.535

11.786

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 36 59 88 122 162 210 264 320 382 453 523 597
VS T1	4.6.4.7.4.8
CS T2	1 4 9 18 36 66 103 139 175 222 285 353 415 478 559 660
VS T2	4.4.4.8_{2}.6.8_{2}
CS T3	1 4 11 24 39 60 88 120 163 213 267 326 389 462 544 634
VS T3	4.7.6.8_{2}.7.8_{2}
CS T4	1 4 9 18 32 52 83 123 164 209 270 341 402 458 533 632
VS T4	4.6.4.7.4.12
CS T5	1 4 8 15 30 53 79 111 159 217 269 321 391 470 537 602
VS T5	4.4.4.7.4.12
CS T6	1 4 10 24 44 64 90 131 184 231 271 325 402 494 580 653
VS T6	4.7_{2}.4.8_{3}.8.8

Topological Spheres data

D_i	D_f	D_sf
6.97	5.99	1.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100828149_bgbmin.cif
# energy = 0.259614
#FD = 23.44 T-atoms/1000 Angstroms^3

_cell_length_a           24.5352
_cell_length_b           24.5352
_cell_length_c           11.7863
_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 0.48073 0.40495 0.03496
O O_11_1 0.44166 0.44166 0.00000
O O_11_2 0.54466 0.45534 0.09692
O O_12_1 0.43852 0.35652 0.13010
O O_13_1 0.36824 0.50057 0.06305
Si Si2 0.39234 0.28319 0.12490
O O_22_1 0.40042 0.25453 0.25000
O O_24_1 0.32134 0.26843 0.11423
O O_25_1 0.40367 0.25982 -0.00110
Si Si3 0.33528 0.54187 0.11258
O O_33_1 0.33338 0.53549 0.25000
O O_33_2 0.38413 0.61587 0.08264
O O_33_3 0.26145 0.52290 0.07119
Si Si4 0.26997 0.19358 0.12153
O O_44_1 0.26592 0.18356 0.25000
O O_44_2 0.29377 0.14689 0.07189
O O_46_1 0.19758 0.17317 0.09486
Si Si5 0.24175 0.36226 0.12247
O O_55_1 0.27740 0.39080 0.25000
O O_55_2 0.17295 0.34591 0.14349
O O_56_1 0.22890 0.29302 0.09624
Si Si6 0.17184 0.22155 0.11945
O O_66_1 0.16216 0.21751 0.25000
O O_66_2 0.10153 0.20306 0.06974

_iza_sc_Energy_eV_TO2 = 0.259614

_iza_sc_FrameworkDensity = 23.435501

_iza_sc_avgTD10 = 997.833

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 64 90 131 184 231 271 325 402 494 580 653 
1 4 11 24 39 60 88 120 163 213 267 326 389 462 544 634 
1 4 9 18 36 66 103 139 175 222 285 353 415 478 559 660 
1 4 9 18 32 52 83 123 164 209 270 341 402 458 533 632 
1 4 9 19 36 59 88 122 162 210 264 320 382 453 523 597 
1 4 8 15 30 53 79 111 159 217 269 321 391 470 537 602

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.8_{3}.8.8
4.7.6.8_{2}.7.8_{2}
4.4.4.8_{2}.6.8_{2}
4.6.4.7.4.12
4.6.4.7.4.8
4.4.4.7.4.12

#MMJT_TO_anneal_parms 61 24.535221064 11.786304959 0.480730730 0.404945185 0.034956884 0.392336273 0.283191747 0.124904991 0.335277959 0.541868826 0.112581667 0.269969038 0.193575437 0.121530896 0.241753643 0.362261679 0.122473253 0.171843437 0.221554822 0.119446919 0.441657998 0.455337979 0.096923891 0.438524013 0.356524593 0.130098351 0.368242114 0.500573397 0.063046091 0.400423010 0.254534889 0.321344550 0.268428799 0.114228983 0.403673566 0.259818718 -0.001098269 0.333376774 0.535493005 0.615870943 0.082635921 0.522895666 0.071194137 0.265918348 0.183555879 0.146886164 0.071894985 0.197582723 0.173171507 0.094855045 0.277396001 0.390797947 0.345905812 0.143490098 0.228900436 0.293024364 0.096241297 0.162156541 0.217509353 0.203057190 0.069735900 0.259614219
# 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 4
# 2 26 2
# 2 34 2
# 2 35 2
# 3 26 3
# 3 37 3
# 3 0 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5