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194_6_101854720 Dupes Run TOTOPOL

Structure Data

Name

194_6_101854720

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

21.597

UC volume (Å³)

6667.623

avg. TD₁₀

831

Lattice Parameters

21.358

16.877

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 46 70 103 138 172 213 264 325 391 458 529
VS T1	4.4.5.6.6.20_{16}
CS T2	1 4 11 19 30 49 72 99 134 178 222 270 329 387 455 528
VS T2	4.6.5.5.5.6
CS T3	1 4 10 18 27 42 68 100 130 163 211 270 328 383 442 509
VS T3	4.6.4.6_{2}.5_{2}.6
CS T4	1 4 10 18 29 49 74 99 129 173 224 276 330 381 446 533
VS T4	4.4.5.6.6.6_{2}
CS T5	1 4 11 23 37 53 77 112 152 191 231 280 346 419 479 538
VS T5	4.5.6.12_{4}.6_{2}.8
CS T6	1 4 10 20 35 57 84 108 137 183 239 291 340 399 478 567
VS T6	4.5.4.6.6.8

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_101854720_bgbmin.cif
# energy = 0.849099
#FD = 21.60 T-atoms/1000 Angstroms^3

_cell_length_a           21.3584
_cell_length_b           21.3584
_cell_length_c           16.8773
_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 0.38895 0.47040 0.00006
O O_11_1 0.39770 0.39770 0.00000
O O_11_2 0.46786 0.53214 0.01581
O O_12_1 0.35164 0.51253 -0.04306
O O_13_1 0.36446 0.45705 -0.09711
Si Si2 0.33042 0.53045 0.03400
O O_22_1 0.40615 0.59385 0.07973
O O_22_2 0.28158 0.56315 0.00904
O O_24_1 0.28865 0.44269 0.04764
Si Si3 0.42125 0.29175 0.16079
O O_33_1 0.45794 0.31571 0.25000
O O_33_2 0.41973 0.20987 0.13861
O O_35_1 0.33989 0.28566 0.17536
Si Si4 0.36238 0.24617 0.00000
O O_44_1 0.32824 0.16412 0.01601
O O_45_1 0.32561 0.27176 0.04995
O O_45_2 0.25030 0.32364 0.08417
Si Si5 0.27794 0.26772 0.11342
O O_56_1 0.21371 0.18746 0.12729
Si Si6 0.13477 0.13488 0.09585
O O_66_1 0.13667 0.13667 0.00000
O O_66_2 0.08045 0.16091 0.12794
O O_66_3 0.10707 0.05353 0.12591

_iza_sc_Energy_eV_TO2 = 0.849099

_iza_sc_FrameworkDensity = 21.596784

_iza_sc_avgTD10 = 829.833

loop_
_iza_sc_CoordinationSequence
1 4 10 20 35 57 84 108 137 183 239 291 340 399 478 567 
1 4 10 19 30 46 70 103 138 172 213 264 325 391 458 529 
1 4 11 23 37 53 77 112 152 191 231 280 346 419 479 538 
1 4 10 18 29 49 74 99 129 173 224 276 330 381 446 533 
1 4 11 19 30 49 72 99 134 178 222 270 329 387 455 528 
1 4 10 18 27 42 68 100 130 163 211 270 328 383 442 509

loop_
_iza_sc_VertexSymbols
4.5.4.6.6.8
4.4.5.6.6.20_{16}
4.5.6.12_{4}.6_{2}.8
4.4.5.6.6.6_{2}
4.6.5.5.5.6
4.6.4.6_{2}.5_{2}.6

#MMJT_TO_anneal_parms 59 21.358432371 16.877341039 0.388952579 0.470395955 0.000062137 0.330417559 0.530449034 0.033995450 0.421253925 0.291753417 0.160785264 0.362384777 0.246168446 0.000004934 0.277941664 0.267716854 0.113421614 0.134774664 0.134878061 0.095850214 0.397702996 0.532143644 0.015808261 0.351638251 0.512534720 -0.043057459 0.364457752 0.457052758 -0.097106126 0.593854757 0.079729857 0.563150737 0.009038528 0.288653963 0.442689863 0.047642427 0.457944411 0.315706834 0.209866288 0.138614448 0.339892442 0.285655455 0.175360488 0.164117519 0.016010259 0.325608117 0.271755650 0.049949501 0.250300847 0.323635761 0.084169192 0.213706322 0.187458844 0.127289688 0.136668791 0.160906670 0.127935689 0.053532821 0.125913037 0.849098785
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 37 2
# 2 0 4
# 3 37 3
# 3 0 4
# 3 7 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5