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194_6_102257436 Dupes Run TOTOPOL

Structure Data

Name

194_6_102257436

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

17.644

UC volume (Å³)

8161.292

avg. TD₁₀

835

Lattice Parameters

21.788

19.851

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 34 54 75 102 139 184 223 263 323 383 434 492
VS T1	4.5.4.12.5.8_{2}
CS T2	1 4 10 19 31 48 69 98 137 182 230 274 319 368 421 484
VS T2	4.5_{2}.4.6.8_{2}.0
CS T3	1 4 11 21 32 49 78 112 139 172 219 269 319 374 439 509
VS T3	4.6.5.8.5.8
CS T4	1 4 9 18 35 57 80 107 141 178 213 259 318 384 448 515
VS T4	4.4.4.8.5.12
CS T5	1 4 9 17 29 44 64 96 142 190 228 263 307 363 426 490
VS T5	4.4.4.8.6.6
CS T6	1 4 10 17 31 54 73 93 129 183 232 273 316 363 428 494
VS T6	4.5.4.5.5.12

Topological Spheres data

D_i	D_f	D_sf
9.08	5.82	4.21

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102257436_bgbmin.cif
# energy = 0.246254
#FD = 17.64 T-atoms/1000 Angstroms^3

_cell_length_a           21.7885
_cell_length_b           21.7885
_cell_length_c           19.8506
_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 0.47248 0.40116 0.03550
O O_11_1 0.44444 0.44444 0.00000
O O_11_2 0.55771 0.44229 0.03966
O O_12_1 0.43809 0.40024 0.10217
O O_13_1 0.44077 0.32931 -0.00555
Si Si2 0.41887 0.44562 0.15199
O O_22_1 0.49474 0.50526 0.18671
O O_24_1 0.36321 0.37378 0.18795
O O_25_1 0.37271 0.48603 0.12886
Si Si3 0.25584 0.38401 0.03781
O O_33_1 0.21184 0.42368 0.03410
O O_34_1 0.25386 0.35873 0.11892
O O_36_1 0.22406 0.32088 -0.01555
Si Si4 0.27874 0.31734 0.17285
O O_44_1 0.24114 0.29989 0.25000
O O_46_1 0.26296 0.24407 0.12828
Si Si5 0.33457 0.52676 0.17123
O O_55_1 0.32907 0.50474 0.25000
O O_55_2 0.38804 0.61196 0.16552
O O_55_3 0.25406 0.50813 0.14580
Si Si6 0.24894 0.19389 0.05695
O O_66_1 0.19467 0.19467 0.00000
O O_66_2 0.22405 0.11202 0.07757

_iza_sc_Energy_eV_TO2 = 0.246254

_iza_sc_FrameworkDensity = 17.644267

_iza_sc_avgTD10 = 834.333

loop_
_iza_sc_CoordinationSequence
1 4 10 17 31 54 73 93 129 183 232 273 316 363 428 494 
1 4 10 19 31 48 69 98 137 182 230 274 319 368 421 484 
1 4 10 19 34 54 75 102 139 184 223 263 323 383 434 492 
1 4 11 21 32 49 78 112 139 172 219 269 319 374 439 509 
1 4 9 17 29 44 64 96 142 190 228 263 307 363 426 490 
1 4 9 18 35 57 80 107 141 178 213 259 318 384 448 515

loop_
_iza_sc_VertexSymbols
4.5.4.5.5.12
4.5_{2}.4.6.8_{2}.0
4.5.4.12.5.8_{2}
4.6.5.8.5.8
4.4.4.8.6.6
4.4.4.8.5.12

#MMJT_TO_anneal_parms 59 21.788509674 19.850579770 0.472483298 0.401162082 0.035503102 0.418869055 0.445616297 0.151991990 0.255835514 0.384005629 0.037811146 0.278744363 0.317336647 0.172847609 0.334570449 0.526761086 0.171229019 0.248940587 0.193889074 0.056953808 0.444438337 0.442290179 0.039663209 0.438089830 0.400240312 0.102169163 0.440772290 0.329305368 -0.005548328 0.505261427 0.186706102 0.363213622 0.373780383 0.187951330 0.372714398 0.486031122 0.128858157 0.423679103 0.034102346 0.253855192 0.358734236 0.118918677 0.224064992 0.320879739 -0.015552788 0.241143076 0.299893226 0.262956834 0.244066593 0.128283873 0.329066532 0.504744974 0.611964854 0.165523227 0.508128667 0.145797418 0.194666638 0.112022932 0.077572282 0.246253779
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 0 4
# 2 35 2
# 2 0 3
# 2 7 5
# 3 26 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 7 5
# 5 37 5