Viewer

194_6_100355248 Dupes Run TOTOPOL

Structure Data

Name

194_6_100355248

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

15.093

UC volume (Å³)

9540.810

avg. TD₁₀

552

Lattice Parameters

26.705

15.448

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 39 49 61 76 92 114 155 215 274 318 355
VS T1	4.4.4.6.6.8
CS T2	1 4 9 17 28 40 50 63 90 124 151 175 210 259 309 349
VS T2	4.4_{2}.6.12.6_{2}.8
CS T3	1 4 7 13 25 38 51 69 94 122 144 172 208 242 282 328
VS T3	4.4.4.4_{2}.4_{2}.6
CS T4	1 4 10 18 27 39 52 63 75 98 135 175 213 256 307 355
VS T4	4.6.4.6_{3}.6.8
CS T5	1 4 9 16 24 36 55 76 95 115 145 186 221 244 275 329
VS T5	4.8.4.12.4_{2}.8_{2}
CS T6	1 4 7 11 21 36 53 74 99 123 141 158 190 237 281 317
VS T6	4.4_{2}.4.18_{32}.4_{2}.8

Topological Spheres data

D_i	D_f	D_sf
10.76	8.17	3.44

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100355248_bgbmin.cif
# energy = 0.250196
#FD = 15.09 T-atoms/1000 Angstroms^3

_cell_length_a           26.7050
_cell_length_b           26.7050
_cell_length_c           15.4479
_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 0.41169 0.47924 0.01465
O O_11_1 0.45273 0.45273 0.00000
O O_11_2 0.45021 0.54979 0.00598
O O_12_1 0.38341 0.45856 0.10968
O O_13_1 0.36152 0.44808 -0.05804
Si Si2 0.33638 0.39750 0.15419
O O_22_1 0.32541 0.41261 0.25000
O O_23_1 0.36034 0.35045 0.16008
O O_24_1 0.27520 0.37109 0.10407
Si Si3 0.37808 0.32923 0.07264
O O_33_1 0.34966 0.34966 0.00000
O O_34_1 0.25929 0.34988 -0.06298
Si Si4 0.22643 0.34240 0.02975
O O_44_1 0.18628 0.37256 0.02647
O O_45_1 0.18573 0.27463 0.05307
Si Si5 0.21453 0.15697 0.00000
O O_55_1 0.21961 0.21961 0.00000
O O_55_2 0.22032 0.11016 0.06748
O O_56_1 0.16225 0.12959 -0.07380
Si Si6 0.11109 0.11502 0.15424
O O_66_1 0.13797 0.14361 0.25000
O O_66_2 0.04222 0.08444 0.16225
O O_66_3 0.12206 0.06103 0.13460

_iza_sc_Energy_eV_TO2 = 0.250196

_iza_sc_FrameworkDensity = 15.093092

_iza_sc_avgTD10 = 550.500

loop_
_iza_sc_CoordinationSequence
1 4 7 11 21 36 53 74 99 123 141 158 190 237 281 317 
1 4 9 16 24 36 55 76 95 115 145 186 221 244 275 329 
1 4 7 13 25 38 51 69 94 122 144 172 208 242 282 328 
1 4 9 17 28 40 50 63 90 124 151 175 210 259 309 349 
1 4 10 18 27 39 52 63 75 98 135 175 213 256 307 355 
1 4 9 17 28 39 49 61 76 92 114 155 215 274 318 355

loop_
_iza_sc_VertexSymbols
4.4_{2}.4.18_{32}.4_{2}.8
4.8.4.12.4_{2}.8_{2}
4.4.4.4_{2}.4_{2}.6
4.4_{2}.6.12.6_{2}.8
4.6.4.6_{3}.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 58 26.705009349 15.447854572 0.411685122 0.479242004 0.014651662 0.336379984 0.397495010 0.154187670 0.378076490 0.329230725 0.072637428 0.226428923 0.342401470 0.029748757 0.214532768 0.156974666 0.000000016 0.111087914 0.115018614 0.154235383 0.452725593 0.549787109 0.005984157 0.383407800 0.458555617 0.109679699 0.361519532 0.448084229 -0.058041559 0.325407775 0.412606464 0.360335629 0.350446891 0.160081481 0.275204662 0.371088629 0.104065390 0.349662805 0.259291098 0.349882678 -0.062975988 0.372557839 0.026471110 0.185728303 0.274633813 0.053070124 0.219614334 0.110159511 0.067479474 0.162251447 0.129586390 -0.073801268 0.137973197 0.143610475 0.084440983 0.162253512 0.061030135 0.134598443 0.250196496
# 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 0 3
# 2 7 2
# 2 7 3
# 3 35 3
# 3 7 4
# 4 7 4
# 4 37 4
# 4 7 5
# 5 26 5
# 5 35 5
# 5 37 5