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194_6_100604278 Dupes Run TOTOPOL

Structure Data

Name

194_6_100604278

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

19.537

UC volume (Å³)

7370.708

avg. TD₁₀

928

Lattice Parameters

20.321

20.611

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 19 31 48 75 120 181 243 293 335 386 456 543
VS T1	4.4.4.6.4.8
CS T2	1 4 11 23 42 68 98 130 170 217 270 331 400 482 561 636
VS T2	4.5.5.8.5.8
CS T3	1 4 11 21 34 54 87 125 161 204 261 332 401 463 538 623
VS T3	4.5_{2}.8.8.8.8_{2}
CS T4	1 4 8 16 28 41 62 98 142 186 233 287 356 440 516 583
VS T4	4.4.4.8.4.8_{2}
CS T5	1 4 10 19 35 55 77 116 167 222 282 336 390 453 524 603
VS T5	4.5.4.5.5.8_{2}
CS T6	1 4 10 19 34 61 92 125 165 221 284 337 383 442 524 619
VS T6	4.4.5_{2}.6.8.8

Topological Spheres data

D_i	D_f	D_sf
9.21	8.37	2.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100604278_bgbmin.cif
# energy = 0.281576
#FD = 19.54 T-atoms/1000 Angstroms^3

_cell_length_a           20.3208
_cell_length_b           20.3208
_cell_length_c           20.6109
_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 0.44079 0.40876 0.07206
O O_11_1 0.41267 0.41267 0.00000
O O_11_2 0.51020 0.48980 0.08893
O O_12_1 0.37730 0.39415 0.13125
O O_13_1 0.47392 0.35042 0.06448
Si Si2 0.29896 0.32999 0.16707
O O_22_1 0.29226 0.33785 0.25000
O O_24_1 0.22840 0.31570 0.12009
O O_25_1 0.29923 0.25679 0.14755
Si Si3 0.33307 0.50793 0.00000
O O_33_1 0.41541 0.58459 0.02451
O O_33_2 0.26401 0.52801 -0.01042
O O_34_1 0.29854 0.42827 0.04247
Si Si4 0.24214 0.33158 0.03915
O O_44_1 0.28268 0.28268 0.00000
O O_44_2 0.15642 0.31284 0.01103
Si Si5 0.36161 0.24837 0.17963
O O_55_1 0.32844 0.22428 0.25000
O O_55_2 0.36944 0.18472 0.14131
O O_56_1 0.44118 0.32467 0.18462
Si Si6 0.52339 0.33297 0.17764
O O_66_1 0.54613 0.33315 0.25000
O O_66_2 0.58683 0.41317 0.14759
O O_66_3 0.52197 0.26099 0.14182

_iza_sc_Energy_eV_TO2 = 0.281576

_iza_sc_FrameworkDensity = 19.536891

_iza_sc_avgTD10 = 927.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 35 55 77 116 167 222 282 336 390 453 524 603 
1 4 11 21 34 54 87 125 161 204 261 332 401 463 538 623 
1 4 10 19 34 61 92 125 165 221 284 337 383 442 524 619 
1 4 11 23 42 68 98 130 170 217 270 331 400 482 561 636 
1 4 8 16 28 41 62 98 142 186 233 287 356 440 516 583 
1 4 8 12 19 31 48 75 120 181 243 293 335 386 456 543

loop_
_iza_sc_VertexSymbols
4.5.4.5.5.8_{2}
4.5_{2}.8.8.8.8_{2}
4.4.5_{2}.6.8.8
4.5.5.8.5.8
4.4.4.8.4.8_{2}
4.4.4.6.4.8

#MMJT_TO_anneal_parms 60 20.320750220 20.610898738 0.440792745 0.408758267 0.072059713 0.298960737 0.329989070 0.167065846 0.333069552 0.507932901 0.000000183 0.242137740 0.331581275 0.039146949 0.361609887 0.248371392 0.179628067 0.523389573 0.332972460 0.177642510 0.412670424 0.489802057 0.088926664 0.377295681 0.394147640 0.131248131 0.473915248 0.350421744 0.064484656 0.292259341 0.337850527 0.228400643 0.315697586 0.120091666 0.299226890 0.256793636 0.147548072 0.584593539 0.024514429 0.528012676 -0.010420507 0.298536662 0.428270022 0.042468586 0.282676177 0.312838658 0.011028020 0.328437703 0.224283107 0.184719661 0.141311342 0.441175123 0.324670140 0.184623324 0.546131989 0.333150977 0.413172426 0.147586974 0.260985210 0.141821821 0.281576171
# 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 0 4
# 2 34 2
# 2 35 2
# 2 0 3
# 3 7 3
# 3 35 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5