Viewer

194_6_110337872 Dupes Run TOTOPOL

Structure Data

Name

194_6_110337872

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

24.403

UC volume (Å³)

5900.957

avg. TD₁₀

1088

Lattice Parameters

16.277

25.717

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 23 45 76 114 158 208 262 321 392 477 569 661 755
VS T1	4.6.4.8_{2}.6.7_{2}
CS T2	1 4 10 21 38 63 93 127 165 210 267 336 419 512 609 707
VS T2	4.6.4.6.6.7
CS T3	1 4 11 25 43 68 102 142 191 249 316 391 469 545 634 741
VS T3	4.7.6.6.8.8
CS T4	1 4 11 25 43 61 86 128 184 242 300 363 440 537 637 731
VS T4	4.6.6.8_{2}.8_{3}.8_{4}
CS T5	1 4 9 19 37 65 100 134 168 213 279 363 450 532 612 706
VS T5	4.4.4.6.6.7
CS T6	1 4 9 18 35 61 92 125 165 223 301 385 461 532 617 725
VS T6	4.6.4.6.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.91	2.12	1.33

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110337872_bgbmin.cif
# energy = 0.256999
#FD = 24.40 T-atoms/1000 Angstroms^3

_cell_length_a           16.2773
_cell_length_b           16.2773
_cell_length_c           25.7174
_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 0.20238 0.20133 0.06138
O O_11_1 0.20685 0.20685 0.00000
O O_11_2 0.10155 0.20310 0.07385
O O_11_3 0.19821 0.09910 0.07599
O O_12_1 0.30980 0.30277 0.08042
Si Si2 0.43476 0.36641 0.08395
O O_22_1 0.51255 0.48745 0.07817
O O_23_1 0.45539 0.33815 0.14355
O O_24_1 0.45028 0.30951 0.03568
Si Si3 0.37526 0.33107 0.18720
O O_33_1 0.40632 0.33720 0.25000
O O_35_1 0.35376 0.41397 0.17156
O O_36_1 0.28077 0.23271 0.17532
Si Si4 0.32996 0.50386 0.01895
O O_44_1 0.43875 0.56125 0.01924
O O_44_2 0.28648 0.57296 0.01675
O O_45_1 0.30519 0.45152 0.07489
Si Si5 0.32842 0.48061 0.13648
O O_55_1 0.41360 0.58640 0.13969
O O_55_2 0.23899 0.47797 0.16375
Si Si6 0.17115 0.17125 0.18943
O O_66_1 0.16582 0.16568 0.25000
O O_66_2 0.10999 0.21998 0.17189
O O_66_3 0.12563 0.06282 0.16879

_iza_sc_Energy_eV_TO2 = 0.256999

_iza_sc_FrameworkDensity = 24.402706

_iza_sc_avgTD10 = 1086.833

loop_
_iza_sc_CoordinationSequence
1 4 10 23 45 76 114 158 208 262 321 392 477 569 661 755 
1 4 11 25 43 68 102 142 191 249 316 391 469 545 634 741 
1 4 11 25 43 61 86 128 184 242 300 363 440 537 637 731 
1 4 9 19 37 65 100 134 168 213 279 363 450 532 612 706 
1 4 10 21 38 63 93 127 165 210 267 336 419 512 609 707 
1 4 9 18 35 61 92 125 165 223 301 385 461 532 617 725

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.6.7_{2}
4.7.6.6.8.8
4.6.6.8_{2}.8_{3}.8_{4}
4.4.4.6.6.7
4.6.4.6.6.7
4.6.4.6.4.8_{2}

#MMJT_TO_anneal_parms 61 16.277337168 25.717405693 0.202382208 0.201327244 0.061376940 0.434759094 0.366410137 0.083948979 0.375264170 0.331070879 0.187195745 0.329959671 0.503857204 0.018954367 0.328415036 0.480613750 0.136481057 0.171145393 0.171251826 0.189432794 0.206846131 0.203101677 0.073847058 0.099103280 0.075989162 0.309802386 0.302774179 0.080419413 0.487453216 0.078168246 0.455389956 0.338154026 0.143550341 0.450277044 0.309507932 0.035684916 0.406315610 0.337204123 0.353763874 0.413969530 0.171558002 0.280772234 0.232706248 0.175324018 0.561249395 0.019239180 0.572960871 0.016754993 0.305193419 0.451515396 0.074888436 0.586402887 0.139691554 0.477971827 0.163752988 0.165824772 0.165683270 0.219982487 0.171887631 0.062816061 0.168792639 0.256998619
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 0 4
# 2 0 5
# 3 34 3
# 3 35 3
# 3 0 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 35 5
# 5 37 5