Viewer

194_6_100459808 Dupes Run TOTOPOL

Structure Data

Name

194_6_100459808

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

19.395

UC volume (Å³)

7424.427

avg. TD₁₀

805

Lattice Parameters

24.327

14.487

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 45 63 82 103 128 168 236 331 436 528 592
VS T1	4.4.4.6.6.8_{2}
CS T2	1 4 9 19 36 54 76 109 142 177 225 274 326 401 491 583
VS T2	4.4.4.8.6_{2}.8
CS T3	1 4 11 22 36 56 77 100 138 186 238 303 381 459 529 594
VS T3	4.6.6.8.8.8_{2}
CS T4	1 4 10 22 39 56 73 92 115 153 217 298 381 461 527 573
VS T4	4.6.4.6.8_{2}.10_{6}
CS T5	1 4 8 14 26 48 80 114 148 181 206 237 288 356 450 568
VS T5	4.4.4.8.4.8
CS T6	1 4 9 18 33 51 74 108 144 178 222 271 326 409 501 577
VS T6	4.4.4.6.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
9.11	7.05	3.48

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100459808_bgbmin.cif
# energy = 0.241148
#FD = 19.40 T-atoms/1000 Angstroms^3

_cell_length_a           24.3266
_cell_length_b           24.3266
_cell_length_c           14.4867
_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 0.47565 0.39936 0.01196
O O_11_1 0.43920 0.43920 0.00000
O O_11_2 0.55167 0.44833 0.02047
O O_12_1 0.44954 0.35139 0.10160
O O_13_1 0.46033 0.35668 -0.07970
Si Si2 0.37730 0.30534 0.13896
O O_22_1 0.37999 0.28453 0.25000
O O_23_1 0.34766 0.35147 0.13984
O O_24_1 0.24800 0.33847 -0.05918
Si Si3 0.31986 0.39905 0.14647
O O_33_1 0.32568 0.42463 0.25000
O O_34_1 0.24719 0.35982 0.11816
Si Si4 0.21652 0.30326 0.04413
O O_44_1 0.14023 0.28047 0.05275
O O_45_1 0.23066 0.24208 0.08471
Si Si5 0.23275 0.18043 0.14899
O O_55_1 0.26092 0.20685 0.25000
O O_55_2 0.25534 0.12767 0.11502
O O_56_1 0.16393 0.13529 0.16440
Si Si6 0.11020 0.11172 0.09993
O O_66_1 0.13741 0.13741 0.00000
O O_66_2 0.07150 0.14299 0.13693
O O_66_3 0.07155 0.03578 0.10222

_iza_sc_Energy_eV_TO2 = 0.241148

_iza_sc_FrameworkDensity = 19.395393

_iza_sc_avgTD10 = 804.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 26 48 80 114 148 181 206 237 288 356 450 568 
1 4 9 19 36 54 76 109 142 177 225 274 326 401 491 583 
1 4 9 18 33 51 74 108 144 178 222 271 326 409 501 577 
1 4 11 22 36 56 77 100 138 186 238 303 381 459 529 594 
1 4 10 22 39 56 73 92 115 153 217 298 381 461 527 573 
1 4 9 17 29 45 63 82 103 128 168 236 331 436 528 592

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.8
4.4.4.8.6_{2}.8
4.4.4.6.6_{2}.8
4.6.6.8.8.8_{2}
4.6.4.6.8_{2}.10_{6}
4.4.4.6.6.8_{2}

#MMJT_TO_anneal_parms 59 24.326604773 14.486727182 0.475654210 0.399358661 0.011961625 0.377300896 0.305336760 0.138955285 0.319863336 0.399053476 0.146466788 0.216518301 0.303260249 0.044134196 0.232754182 0.180428844 0.148985714 0.110200958 0.111719320 0.099927995 0.439199784 0.448327286 0.020471729 0.449540449 0.351386007 0.101596596 0.460332382 0.356683268 -0.079697859 0.379986487 0.284530232 0.347662444 0.351465166 0.139844393 0.248003053 0.338472884 -0.059178138 0.325679809 0.424631787 0.247189347 0.359816140 0.118162995 0.280468360 0.052750537 0.230660309 0.242084164 0.084705505 0.260923814 0.206847459 0.127672469 0.115020916 0.163932332 0.135285126 0.164403448 0.137407492 0.142990209 0.136931409 0.035775194 0.102217341 0.241148119
# 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 2
# 1 7 3
# 2 26 2
# 2 0 3
# 3 35 3
# 3 0 4
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5