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194_6_100586046 Dupes Run TOTOPOL

Structure Data

Name

194_6_100586046

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

19.859

UC volume (Å³)

7250.959

avg. TD₁₀

889

Lattice Parameters

24.517

13.929

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 34 51 75 102 136 182 235 290 351 420 490 554
VS T1	4.6_{2}.6.6.6_{3}.8_{3}
CS T2	1 4 10 21 37 55 74 100 139 189 245 304 364 424 486 554
VS T2	4.6.4.8_{3}.6.6_{2}
CS T3	1 4 10 21 36 53 75 107 145 185 230 280 340 413 491 559
VS T3	4.4.6_{2}.8.6_{2}.8_{3}
CS T4	1 4 10 21 36 56 87 127 166 202 243 297 364 432 495 568
VS T4	4.4.6.8.6_{3}.8
CS T5	1 4 10 19 32 51 74 101 133 173 226 286 342 395 456 533
VS T5	4.6.4.6_{3}.6_{2}.8_{3}
CS T6	1 4 9 18 34 57 85 119 162 211 258 302 351 413 490 574
VS T6	4.4.4.8_{3}.6.12

Topological Spheres data

D_i	D_f	D_sf
8.73	4.67	3.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100586046_bgbmin.cif
# energy = 0.227513
#FD = 19.86 T-atoms/1000 Angstroms^3

_cell_length_a           24.5172
_cell_length_b           24.5172
_cell_length_c           13.9291
_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 0.47895 0.40189 0.01327
O O_11_1 0.44231 0.44231 0.00000
O O_11_2 0.54980 0.45020 0.05074
O O_12_1 0.44008 0.35771 0.09801
O O_13_1 0.35932 0.48410 0.07714
Si Si2 0.38635 0.29888 0.15050
O O_22_1 0.41363 0.29332 0.25000
O O_24_1 0.37380 0.24237 0.09660
O O_25_1 0.31900 0.29377 0.15778
Si Si3 0.28998 0.45940 0.13188
O O_33_1 0.29703 0.45570 0.25000
O O_33_2 0.24727 0.49455 0.10892
O O_34_1 0.39011 0.24801 -0.08815
Si Si4 0.34071 0.22141 0.00000
O O_44_1 0.29677 0.14838 0.00071
O O_45_1 0.29281 0.23969 -0.04506
Si Si5 0.24399 0.26609 0.15098
O O_55_1 0.22537 0.29152 0.25000
O O_56_1 0.19865 0.18753 0.14901
Si Si6 0.12780 0.12756 0.11534
O O_66_1 0.12665 0.12665 0.00000
O O_66_2 0.06807 0.13614 0.15119
O O_66_3 0.11956 0.05978 0.15074

_iza_sc_Energy_eV_TO2 = 0.227513

_iza_sc_FrameworkDensity = 19.859439

_iza_sc_avgTD10 = 888.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 56 87 127 166 202 243 297 364 432 495 568 
1 4 10 21 36 53 75 107 145 185 230 280 340 413 491 559 
1 4 9 18 34 57 85 119 162 211 258 302 351 413 490 574 
1 4 10 19 32 51 74 101 133 173 226 286 342 395 456 533 
1 4 11 22 34 51 75 102 136 182 235 290 351 420 490 554 
1 4 10 21 37 55 74 100 139 189 245 304 364 424 486 554

loop_
_iza_sc_VertexSymbols
4.4.6.8.6_{3}.8
4.4.6_{2}.8.6_{2}.8_{3}
4.4.4.8_{3}.6.12
4.6.4.6_{3}.6_{2}.8_{3}
4.6_{2}.6.6.6_{3}.8_{3}
4.6.4.8_{3}.6.6_{2}

#MMJT_TO_anneal_parms 59 24.517198841 13.929103913 0.478945587 0.401894825 0.013269182 0.386347080 0.298876225 0.150498762 0.289976037 0.459396990 0.131877006 0.340711973 0.221411142 0.000000045 0.243993511 0.266091715 0.150981768 0.127796196 0.127564140 0.115339034 0.442307263 0.450199935 0.050741799 0.440075492 0.357713689 0.098009641 0.359319873 0.484102359 0.077139845 0.413632718 0.293318203 0.373800557 0.242374100 0.096601029 0.318995434 0.293769118 0.157775157 0.297029354 0.455696102 0.494545265 0.108921049 0.390113490 0.248005507 -0.088154668 0.148382868 0.000712499 0.292809569 0.239692443 -0.045057153 0.225374890 0.291523730 0.198650709 0.187525778 0.149014351 0.126651738 0.136135011 0.151187935 0.059781090 0.150741446 0.227512540
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 35 2
# 2 7 3
# 3 37 3
# 3 7 4
# 4 26 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5