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194_6_100538603 Dupes Run TOTOPOL

Structure Data

Name

194_6_100538603

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

24.987

UC volume (Å³)

5763.134

avg. TD₁₀

1040

Lattice Parameters

18.388

19.681

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 35 58 89 124 165 219 282 343 406 491 602 709
VS T1	4.6.4.8.6.8_{2}
CS T2	1 4 9 17 32 61 104 151 196 246 311 388 468 551 644 748
VS T2	4.4.4.6.6.10_{4}
CS T3	1 4 10 22 42 69 101 143 197 254 314 382 457 536 619 710
VS T3	4.4.6.10_{2}.8_{2}.8_{2}
CS T4	1 4 10 22 42 66 92 128 173 219 269 333 417 507 589 674
VS T4	4.6.4.8_{2}.6.10_{4}
CS T5	1 4 9 17 31 55 90 133 179 227 285 357 433 499 557 631
VS T5	4.6.4.6.4.10_{4}
CS T6	1 4 9 16 26 43 71 110 155 200 247 302 366 442 540 658
VS T6	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
4.96	2.54	1.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100538603_bgbmin.cif
# energy = 0.258861
#FD = 24.99 T-atoms/1000 Angstroms^3

_cell_length_a           18.3883
_cell_length_b           18.3883
_cell_length_c           19.6809
_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 0.46158 0.38664 0.05070
O O_11_1 0.42835 0.42835 0.00000
O O_11_2 0.56163 0.43837 0.03823
O O_12_1 0.42269 0.39610 0.12329
O O_13_1 0.42570 0.29057 0.02696
Si Si2 0.36149 0.31802 0.17168
O O_22_1 0.36147 0.34613 0.25000
O O_24_1 0.41629 0.27734 0.16681
O O_25_1 0.26316 0.25208 0.14350
Si Si3 0.25690 0.35459 0.03113
O O_33_1 0.28911 0.28911 0.00000
O O_33_2 0.15439 0.30878 0.03097
O O_36_1 0.29418 0.41017 0.10886
Si Si4 0.51804 0.32933 0.17258
O O_44_1 0.53122 0.33110 0.25000
O O_44_2 0.57045 0.42955 0.16068
O O_44_3 0.55915 0.27957 0.13572
Si Si5 0.17053 0.16988 0.16799
O O_55_1 0.16940 0.16787 0.25000
O O_55_2 0.08928 0.17855 0.14261
O O_55_3 0.16250 0.08125 0.14132
Si Si6 0.32957 0.49463 0.16778
O O_66_1 0.32354 0.46745 0.25000
O O_66_2 0.42712 0.57288 0.15184
O O_66_3 0.26586 0.53172 0.15896

_iza_sc_Energy_eV_TO2 = 0.258861

_iza_sc_FrameworkDensity = 24.986553

_iza_sc_avgTD10 = 1039.167

loop_
_iza_sc_CoordinationSequence
1 4 10 22 42 66 92 128 173 219 269 333 417 507 589 674 
1 4 10 20 35 58 89 124 165 219 282 343 406 491 602 709 
1 4 10 22 42 69 101 143 197 254 314 382 457 536 619 710 
1 4 9 16 26 43 71 110 155 200 247 302 366 442 540 658 
1 4 9 17 31 55 90 133 179 227 285 357 433 499 557 631 
1 4 9 17 32 61 104 151 196 246 311 388 468 551 644 748

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.6.10_{4}
4.6.4.8.6.8_{2}
4.4.6.10_{2}.8_{2}.8_{2}
4.6.4.6.4.6
4.6.4.6.4.10_{4}
4.4.4.6.6.10_{4}

#MMJT_TO_anneal_parms 61 18.388265319 19.680856405 0.461579498 0.386644001 0.050695433 0.361489067 0.318017203 0.171680070 0.256898167 0.354588463 0.031125346 0.518035750 0.329328291 0.172582532 0.170528118 0.169879598 0.167991746 0.329568045 0.494627999 0.167782948 0.428351837 0.438372670 0.038227451 0.422691071 0.396096059 0.123289513 0.425700215 0.290567180 0.026962880 0.361465168 0.346134690 0.416286629 0.277340388 0.166811597 0.263163052 0.252076912 0.143495451 0.289109531 0.308779781 0.030966783 0.294178914 0.410170855 0.108858492 0.531223712 0.331099069 0.429554781 0.160676405 0.279573809 0.135719606 0.169396815 0.167872690 0.178550354 0.142611787 0.081251495 0.141320084 0.323544621 0.467449721 0.572879035 0.151842359 0.531718378 0.158956763 0.258861065
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 35 2
# 2 0 5
# 3 26 3
# 3 34 3
# 3 37 3
# 4 26 4
# 4 35 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 35 5