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194_6_103122865 Dupes Run TOTOPOL

Structure Data

Name

194_6_103122865

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.57

FD (T/1000 Å³)

22.212

UC volume (Å³)

6482.943

avg. TD₁₀

980

Lattice Parameters

23.180

13.932

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 39 61 92 132 174 219 271 329 397 464 531 613
VS T1	4.7_{3}.4.8_{3}.6.8
CS T2	1 4 11 24 40 60 89 125 167 216 276 340 397 460 535 614
VS T2	4.6.6.7_{4}.7_{2}.8
CS T3	1 4 9 19 37 63 94 128 171 219 265 321 391 463 537 618
VS T3	4.4.4.8.6.8
CS T4	1 4 9 16 27 46 75 113 156 198 239 289 358 443 531 613
VS T4	4.4.4.6.6.6
CS T5	1 4 9 20 39 60 84 118 163 215 270 325 384 454 531 613
VS T5	4.6.4.7_{2}.4.8_{2}
CS T6	1 4 10 21 36 58 88 122 160 203 258 323 393 464 531 605
VS T6	4.4.6.8.6.8_{3}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103122865_bgbmin.cif
# energy = 0.571682
#FD = 22.21 T-atoms/1000 Angstroms^3

_cell_length_a           23.1802
_cell_length_b           23.1802
_cell_length_c           13.9318
_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 0.39037 0.46503 0.00000
O O_11_1 0.40754 0.40754 0.00000
O O_11_2 0.45649 0.54351 -0.00405
O O_12_1 0.31152 0.44812 0.01139
O O_13_1 0.37321 0.43255 -0.11081
Si Si2 0.27959 0.41574 0.11025
O O_22_1 0.20253 0.40506 0.13272
O O_23_1 0.30070 0.35755 0.13830
O O_24_1 0.33256 0.47720 0.15872
Si Si3 0.35052 0.32183 0.13718
O O_33_1 0.34466 0.29203 0.25000
O O_35_1 0.26647 0.32082 -0.04763
Si Si4 0.33339 0.54373 0.14273
O O_44_1 0.33292 0.56301 0.25000
O O_44_2 0.40014 0.59986 0.09021
O O_44_3 0.26761 0.53522 0.08819
Si Si5 0.19284 0.27084 0.00002
O O_55_1 0.15525 0.31050 0.01766
O O_56_1 0.16137 0.20225 0.07263
O O_56_2 0.24174 0.17485 0.10756
Si Si6 0.16663 0.14492 0.13649
O O_66_1 0.15880 0.15358 0.25000
O O_66_2 0.12925 0.06462 0.10351

_iza_sc_Energy_eV_TO2 = 0.571682

_iza_sc_FrameworkDensity = 22.212030

_iza_sc_avgTD10 = 979.333

loop_
_iza_sc_CoordinationSequence
1 4 9 20 39 60 84 118 163 215 270 325 384 454 531 613 
1 4 10 21 36 58 88 122 160 203 258 323 393 464 531 605 
1 4 11 24 40 60 89 125 167 216 276 340 397 460 535 614 
1 4 9 16 27 46 75 113 156 198 239 289 358 443 531 613 
1 4 10 22 39 61 92 132 174 219 271 329 397 464 531 613 
1 4 9 19 37 63 94 128 171 219 265 321 391 463 537 618

loop_
_iza_sc_VertexSymbols
4.6.4.7_{2}.4.8_{2}
4.4.6.8.6.8_{3}
4.6.6.7_{4}.7_{2}.8
4.4.4.6.6.6
4.7_{3}.4.8_{3}.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 60 23.180213359 13.931848633 0.390370273 0.465028287 0.000001510 0.279593470 0.415739677 0.110251746 0.350515364 0.321831833 0.137175706 0.333394846 0.543729634 0.142730178 0.192838813 0.270844621 0.000021730 0.166626817 0.144918931 0.136493529 0.407542216 0.543505936 -0.004045040 0.311519435 0.448123259 0.011386142 0.373207192 0.432550674 -0.110809300 0.405059239 0.132724673 0.300703609 0.357545401 0.138302987 0.332564786 0.477201316 0.158721942 0.344658855 0.292034716 0.266465841 0.320823270 -0.047632881 0.332915777 0.563010424 0.599856426 0.090209264 0.535223038 0.088189962 0.310495224 0.017657263 0.161368483 0.202252698 0.072628371 0.241741371 0.174849503 0.107559296 0.158803395 0.153579582 0.064624528 0.103514543 0.571681587
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 7 4
# 3 26 3
# 3 34 3
# 3 35 3
# 4 35 4
# 4 0 5
# 4 7 5
# 5 26 5
# 5 37 5