Viewer

194_6_109819963 Dupes Run TOTOPOL

Structure Data

Name

194_6_109819963

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

24.801

UC volume (Å³)

5806.196

avg. TD₁₀

1173

Lattice Parameters

20.697

15.651

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 44 73 109 151 197 243 295 363 449 547 643 735
VS T1	4.6.5.6.6.8
CS T2	1 4 10 23 45 74 106 149 208 271 330 389 464 559 660 763
VS T2	4.6.4.8_{3}.6.6
CS T3	1 4 12 26 45 69 104 144 189 248 317 394 466 536 625 732
VS T3	5_{2}.8_{3}.6.6_{2}.8.8_{2}
CS T4	1 4 11 25 48 75 106 147 193 247 311 378 454 542 635 730
VS T4	4.5.5.6.6.8_{2}
CS T5	1 4 12 26 47 71 102 148 197 248 315 386 460 544 629 732
VS T5	5.6.5.6.5.8_{2}
CS T6	1 4 12 25 45 74 111 148 190 245 307 377 453 535 630 730
VS T6	5.6.5.8_{4}.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.48	2.62	1.66

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109819963_bgbmin.cif
# energy = 0.227710
#FD = 24.80 T-atoms/1000 Angstroms^3

_cell_length_a           20.6971
_cell_length_b           20.6971
_cell_length_c           15.6510
_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 0.15043 0.15024 0.10572
O O_11_1 0.14756 0.14756 0.00000
O O_11_2 0.07511 0.15022 0.13899
O O_11_3 0.14669 0.07335 0.13800
O O_12_1 0.22877 0.22505 0.15060
Si Si2 0.32273 0.25772 0.16114
O O_22_1 0.33491 0.22641 0.25000
O O_23_1 0.38260 0.34527 0.16971
O O_24_1 0.23926 0.35464 -0.07613
Si Si3 0.45685 0.40732 0.12045
O O_33_1 0.53400 0.46600 0.17045
O O_35_1 0.41931 0.45421 0.09593
O O_36_1 0.36899 0.48026 -0.04447
Si Si4 0.22763 0.31702 0.01698
O O_44_1 0.26826 0.26826 0.00000
O O_44_2 0.13639 0.27279 0.03348
O O_45_1 0.27033 0.37515 0.09772
Si Si5 0.34312 0.44631 0.14255
O O_55_1 0.34354 0.44243 0.25000
O O_56_1 0.33899 0.51818 0.10951
Si Si6 0.33524 0.52673 0.00465
O O_66_1 0.38579 0.61421 -0.01998
O O_66_2 0.24893 0.49786 -0.02298

_iza_sc_Energy_eV_TO2 = 0.227710

_iza_sc_FrameworkDensity = 24.801244

_iza_sc_avgTD10 = 1172.167

loop_
_iza_sc_CoordinationSequence
1 4 10 23 45 74 106 149 208 271 330 389 464 559 660 763 
1 4 12 26 45 69 104 144 189 248 317 394 466 536 625 732 
1 4 11 25 48 75 106 147 193 247 311 378 454 542 635 730 
1 4 12 26 47 71 102 148 197 248 315 386 460 544 629 732 
1 4 12 25 45 74 111 148 190 245 307 377 453 535 630 730 
1 4 11 24 44 73 109 151 197 243 295 363 449 547 643 735

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.6
5_{2}.8_{3}.6.6_{2}.8.8_{2}
4.5.5.6.6.8_{2}
5.6.5.6.5.8_{2}
5.6.5.8_{4}.6_{2}.8_{2}
4.6.5.6.6.8

#MMJT_TO_anneal_parms 59 20.697067740 15.650951738 0.150434251 0.150236259 0.105720443 0.322731786 0.257719176 0.161140835 0.456849756 0.407322373 0.120452086 0.227629430 0.317020966 0.016984937 0.343116810 0.446312362 0.142545332 0.335235489 0.526730415 0.004650572 0.147563178 0.150220207 0.138988145 0.073346697 0.137999537 0.228765398 0.225052729 0.150601569 0.334912481 0.226412112 0.382599154 0.345273267 0.169709983 0.239258217 0.354642892 -0.076133858 0.465995293 0.170445251 0.419307979 0.454211341 0.095933405 0.368990039 0.480258547 -0.044471020 0.268258467 0.272788845 0.033478857 0.270333774 0.375145221 0.097719595 0.343540339 0.442427365 0.338990111 0.518181279 0.109508097 0.614206369 -0.019976856 0.497857923 -0.022980344 0.227710128
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 0 4
# 2 7 5
# 3 7 3
# 3 35 3
# 3 0 4
# 4 26 4
# 4 0 5
# 5 34 5
# 5 35 5