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194_6_110208087 Dupes Run TOTOPOL

Structure Data

Name

194_6_110208087

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

22.545

UC volume (Å³)

6387.277

avg. TD₁₀

836

Lattice Parameters

16.436

27.302

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 22 35 60 100 152 210 272 338 412 496 587
VS T1	4.4.4.4.6.16
CS T2	1 4 9 16 26 43 72 116 172 231 287 343 412 502 602 695
VS T2	4.4.4.6_{2}.6.12
CS T3	1 4 10 20 33 53 85 126 172 222 278 347 428 508 587 675
VS T3	4.6.4.6.6.8
CS T4	1 4 9 15 22 34 56 92 139 190 244 304 377 459 540 623
VS T4	4.4.4.6_{2}.6.16
CS T5	1 4 8 11 13 17 26 44 77 130 199 270 334 396 473 573
VS T5	4.4.4.4.6.16
CS T6	1 4 10 21 39 65 96 131 176 234 299 364 433 515 609 706
VS T6	4.6_{2}.4.12_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
8.61	3.04	2.14

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110208087_bgbmin.cif
# energy = 0.276599
#FD = 22.54 T-atoms/1000 Angstroms^3

_cell_length_a           16.4360
_cell_length_b           16.4360
_cell_length_c           27.3019
_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 0.20332 0.20340 0.05952
O O_11_1 0.21685 0.21685 0.00000
O O_11_2 0.10020 0.20040 0.07234
O O_11_3 0.19948 0.09974 0.07220
O O_12_1 0.30409 0.30323 0.08647
Si Si2 0.37991 0.42856 0.09881
O O_22_1 0.49896 0.50104 0.09815
O O_23_1 0.35008 0.44699 0.15135
O O_24_1 0.35368 0.47411 0.05720
Si Si3 0.33687 0.49376 0.19905
O O_33_1 0.36772 0.46493 0.25000
O O_33_2 0.39317 0.60683 0.19313
O O_33_3 0.22728 0.45455 0.20182
Si Si4 0.33518 0.50128 0.00550
O O_44_1 0.38626 0.61374 0.00230
O O_44_2 0.22572 0.45144 0.00298
O O_45_1 0.46329 0.36228 0.04263
Si Si5 0.49082 0.33724 0.09686
O O_55_1 0.60439 0.39561 0.10134
O O_55_2 0.45567 0.22784 0.09580
O O_56_1 0.44519 0.35278 0.14847
Si Si6 0.48551 0.33651 0.19996
O O_66_1 0.44439 0.35723 0.25000
O O_66_2 0.59892 0.40108 0.20041
O O_66_3 0.45641 0.22820 0.20081

_iza_sc_Energy_eV_TO2 = 0.276599

_iza_sc_FrameworkDensity = 22.544783

_iza_sc_avgTD10 = 835.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 65 96 131 176 234 299 364 433 515 609 706 
1 4 10 20 33 53 85 126 172 222 278 347 428 508 587 675 
1 4 9 16 26 43 72 116 172 231 287 343 412 502 602 695 
1 4 9 15 22 34 56 92 139 190 244 304 377 459 540 623 
1 4 8 12 16 22 35 60 100 152 210 272 338 412 496 587 
1 4 8 11 13 17 26 44 77 130 199 270 334 396 473 573

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.12_{2}.6.8
4.6.4.6.6.8
4.4.4.6_{2}.6.12
4.4.4.6_{2}.6.16
4.4.4.4.6.16
4.4.4.4.6.16

#MMJT_TO_anneal_parms 62 16.436023509 27.301864155 0.203315052 0.203403216 0.059515069 0.379911384 0.428557617 0.098808431 0.336866722 0.493763743 0.199051422 0.335180347 0.501276764 0.005501321 0.490821804 0.337236141 0.096856974 0.485514421 0.336513776 0.199964064 0.216849297 0.200401378 0.072343827 0.099741259 0.072199895 0.304094152 0.303230068 0.086467267 0.501043590 0.098147699 0.350080828 0.446988501 0.151347968 0.353682210 0.474114047 0.057195920 0.367723770 0.464929532 0.606826752 0.193129006 0.454551769 0.201820339 0.613741380 0.002304889 0.451436178 0.002979932 0.463292275 0.362277394 0.042629195 0.395611479 0.101335760 0.227835486 0.095797804 0.445190680 0.352781326 0.148474247 0.444393714 0.357234862 0.401080056 0.200411218 0.228203574 0.200808256 0.276599285
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 34 2
# 2 35 2
# 3 34 3
# 3 35 3
# 3 7 4
# 4 34 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5