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194_6_228314552 Dupes Run TOTOPOL

Structure Data

Name

194_6_228314552

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

24.608

UC volume (Å³)

4876.499

avg. TD₁₀

948

Lattice Parameters

15.207

24.351

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 55 79 112 155 205 257 315 379 457 551 644
VS T1	4.5.4.8_{2}.8.8
CS T2	1 4 9 17 29 46 69 100 140 188 238 286 337 401 488 592
VS T2	4.4.4.8_{3}.6.9
CS T3	1 4 10 22 42 70 105 144 188 239 299 367 441 523 609 701
VS T3	4.6.4.8.6.8
CS T4	1 4 10 21 39 63 91 122 160 208 264 335 415 494 570 658
VS T4	4.5.4.8_{2}.6.12
CS T5	1 4 8 13 24 42 64 91 126 174 230 282 326 373 448 555
VS T5	4.4.4.4.6.9
CS T6	1 4 10 19 32 55 88 124 158 192 238 301 380 467 554 644
VS T6	4.6.4.6.5.6

Topological Spheres data

D_i	D_f	D_sf
4.75	1.06	0.91

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_228314552_bgbmin.cif
# energy = 0.146457
#FD = 24.61 T-atoms/1000 Angstroms^3

_cell_length_a           15.2066
_cell_length_b           15.2066
_cell_length_c           24.3508
_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 0.33242 0.45504 0.02160
O O_11_1 0.38535 0.38535 0.00000
O O_11_2 0.42320 0.57680 0.01952
O O_11_3 0.21903 0.43805 -0.00400
O O_12_1 0.30418 0.42036 0.08506
Si Si2 0.36614 0.44205 0.14098
O O_22_1 0.43798 0.56202 0.14251
O O_23_1 0.43271 0.38516 0.14458
O O_26_1 0.29454 0.41029 0.19469
Si Si3 0.38632 0.28755 0.18552
O O_33_1 0.40072 0.32186 0.25000
O O_33_2 0.43972 0.21986 0.17418
O O_34_1 0.26775 0.22193 0.17023
Si Si4 0.19368 0.18831 0.11705
O O_44_1 0.11546 0.23093 0.12433
O O_44_2 0.13039 0.06520 0.11564
O O_45_1 0.25771 0.22883 0.05760
Si Si5 0.19416 0.19416 0.00000
O O_55_1 0.17440 0.08720 -0.01644
Si Si6 0.32755 0.47862 0.25000
O O_66_1 0.44930 0.55070 0.25000
O O_66_2 0.27316 0.54632 0.25000

_iza_sc_Energy_eV_TO2 = 0.146457

_iza_sc_FrameworkDensity = 24.607691

_iza_sc_avgTD10 = 946.600

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 70 105 144 188 239 299 367 441 523 609 701 
1 4 10 21 39 63 91 122 160 208 264 335 415 494 570 658 
1 4 10 21 37 55 79 112 155 205 257 315 379 457 551 644 
1 4 9 17 29 46 69 100 140 188 238 286 337 401 488 592 
1 4 8 13 24 42 64 91 126 174 230 282 326 373 448 555 
1 4 10 19 32 55 88 124 158 192 238 301 380 467 554 644

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.8
4.5.4.8_{2}.6.12
4.5.4.8_{2}.8.8
4.4.4.8_{3}.6.9
4.4.4.4.6.9
4.6.4.6.5.6

#MMJT_TO_anneal_parms 51 15.206631946 24.350824937 0.332417170 0.455042449 0.021603310 0.366140188 0.442045304 0.140984640 0.386319997 0.287549212 0.185521358 0.193684067 0.188305001 0.117052051 0.194155805 0.327550874 0.478622651 0.385352226 0.576804160 0.019524005 0.438051783 -0.003995889 0.304183250 0.420357213 0.085059449 0.562015786 0.142506155 0.432705533 0.385155004 0.144580976 0.294544376 0.410287121 0.194689852 0.400715749 0.321855457 0.219861066 0.174183602 0.267751112 0.221930670 0.170234002 0.230927223 0.124334881 0.065196054 0.115635231 0.257707066 0.228825661 0.057599028 0.087198502 -0.016437724 0.550702826 0.546317715 0.146457092
# Graph Descriptor
# 194
# 6
# 0 0 0 0 4 10 
# 16
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 5
# 2 26 2
# 2 37 2
# 2 0 3
# 3 35 3
# 3 37 3
# 3 0 4
# 4 22 4
# 5 15 5
# 5 16 5