Viewer

194_6_97996727 Dupes Run TOTOPOL

Structure Data

Name

194_6_97996727

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.75

FD (T/1000 Å³)

16.845

UC volume (Å³)

8548.759

avg. TD₁₀

608

Lattice Parameters

24.080

17.024

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 24 36 55 75 94 121 157 191 225 268 321 381
VS T1	4.8.4_{2}.6.6.24
CS T2	1 4 10 19 28 39 56 75 93 119 160 205 247 291 337 386
VS T2	4.6.4.6_{4}.12.24_{5}
CS T3	1 4 9 16 27 42 58 76 100 129 160 198 241 286 335 380
VS T3	4.4.4.6_{3}.6.18
CS T4	1 4 8 14 24 36 49 71 98 127 155 182 220 270 318 363
VS T4	4.4_{2}.4.6.4.6_{3}
CS T5	1 4 10 19 30 44 58 75 103 134 164 202 251 302 344 386
VS T5	4.6_{3}.4.8_{2}.6_{2}.8_{2}
CS T6	1 4 8 14 24 37 51 71 102 131 151 178 221 273 324 370
VS T6	4.4.4.18.4_{2}.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_97996727_bgbmin.cif
# energy = 0.745342
#FD = 16.84 T-atoms/1000 Angstroms^3

_cell_length_a           24.0798
_cell_length_b           24.0798
_cell_length_c           17.0242
_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 0.40196 0.47615 0.00001
O O_11_1 0.44515 0.44515 0.00000
O O_11_2 0.44581 0.55419 -0.01330
O O_12_1 0.33885 0.45306 0.03533
O O_13_1 0.43557 0.37045 0.08992
Si Si2 0.32024 0.38542 0.05541
O O_22_1 0.34017 0.34017 0.00000
O O_23_1 0.35966 0.41126 0.13995
O O_24_1 0.24631 0.35738 0.04670
Si Si3 0.37428 0.35828 0.15844
O O_33_1 0.39893 0.36543 0.25000
O O_35_1 0.28725 0.30834 0.15625
Si Si4 0.20596 0.29160 0.00015
O O_44_1 0.13820 0.27639 0.00435
O O_45_1 0.19491 0.23798 0.05284
O O_46_1 0.28395 0.20949 0.09449
Si Si5 0.20040 0.26203 0.14039
O O_55_1 0.14256 0.28511 0.15855
O O_56_1 0.17767 0.19425 0.17462
Si Si6 0.23223 0.17352 0.16637
O O_66_1 0.26936 0.19035 0.25000
O O_66_2 0.19505 0.09752 0.15042

_iza_sc_Energy_eV_TO2 = 0.745342

_iza_sc_FrameworkDensity = 16.844544

_iza_sc_avgTD10 = 606.833

loop_
_iza_sc_CoordinationSequence
1 4 8 14 24 37 51 71 102 131 151 178 221 273 324 370 
1 4 8 14 24 36 49 71 98 127 155 182 220 270 318 363 
1 4 9 16 24 36 55 75 94 121 157 191 225 268 321 381 
1 4 9 16 27 42 58 76 100 129 160 198 241 286 335 380 
1 4 10 19 30 44 58 75 103 134 164 202 251 302 344 386 
1 4 10 19 28 39 56 75 93 119 160 205 247 291 337 386

loop_
_iza_sc_VertexSymbols
4.4.4.18.4_{2}.8
4.4_{2}.4.6.4.6_{3}
4.8.4_{2}.6.6.24
4.4.4.6_{3}.6.18
4.6_{3}.4.8_{2}.6_{2}.8_{2}
4.6.4.6_{4}.12.24_{5}

#MMJT_TO_anneal_parms 58 24.079824281 17.024171196 0.401962078 0.476153502 0.000006425 0.320240345 0.385420073 0.055409669 0.374277856 0.358276424 0.158435720 0.205964551 0.291601793 0.000151962 0.200399373 0.262034609 0.140391751 0.232234209 0.173515589 0.166368693 0.445154599 0.554188359 -0.013304130 0.338854338 0.453056434 0.035330752 0.435572266 0.370451674 0.089917034 0.340173289 0.359657537 0.411259191 0.139950024 0.246310750 0.357383354 0.046697025 0.398934292 0.365428173 0.287253510 0.308343683 0.156252243 0.276391562 0.004352935 0.194912242 0.237980832 0.052835745 0.283951082 0.209488332 0.094485888 0.285110976 0.158547044 0.177670746 0.194245374 0.174619111 0.269356659 0.190345174 0.097523833 0.150420103 0.745341514
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 7 5
# 4 35 4
# 4 0 5
# 5 26 5
# 5 37 5