Viewer

194_6_100576056 Dupes Run TOTOPOL

Structure Data

Name

194_6_100576056

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

19.112

UC volume (Å³)

7534.392

avg. TD₁₀

862

Lattice Parameters

24.082

15.001

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 30 44 70 101 136 178 223 275 333 395 463 530
VS T1	4.7_{3}.4.8.7.8_{2}
CS T2	1 4 9 18 33 51 73 102 137 182 232 284 343 400 459 535
VS T2	4.4.4.7_{2}.5.6_{2}
CS T3	1 4 8 15 28 47 71 97 131 173 214 263 322 384 449 517
VS T3	4.4.4.4.6_{2}.8
CS T4	1 4 10 22 40 61 85 116 154 197 251 310 360 412 480 561
VS T4	4.5.4.8.8.8
CS T5	1 4 11 23 36 55 84 117 158 201 238 291 361 427 491 558
VS T5	4.7_{2}.5.8.5.8
CS T6	1 4 9 17 30 49 74 110 147 180 226 277 334 409 481 537
VS T6	4.5.4.7.4.8

Topological Spheres data

D_i	D_f	D_sf
9.11	6.12	2.67

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100576056_bgbmin.cif
# energy = 0.230432
#FD = 19.11 T-atoms/1000 Angstroms^3

_cell_length_a           24.0825
_cell_length_b           24.0825
_cell_length_c           15.0008
_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 0.47450 0.39713 0.00000
O O_11_1 0.43086 0.43086 0.00000
O O_11_2 0.54892 0.45108 -0.01484
O O_12_1 0.46445 0.37371 0.09886
O O_13_1 0.45445 0.33847 -0.07416
Si Si2 0.39767 0.34909 0.15228
O O_22_1 0.40760 0.38364 0.25000
O O_24_1 0.33209 0.33435 0.09623
O O_25_1 0.38120 0.28280 0.16553
Si Si3 0.27564 0.42702 0.14267
O O_33_1 0.29652 0.44016 0.25000
O O_33_2 0.22834 0.45669 0.12035
O O_34_1 0.23192 0.34885 0.12512
Si Si4 0.26218 0.30416 0.14940
O O_44_1 0.28237 0.31903 0.25000
O O_46_1 0.20911 0.22342 0.14625
Si Si5 0.32471 0.21642 0.15670
O O_55_1 0.28394 0.19693 0.25000
O O_55_2 0.36499 0.18250 0.15000
O O_56_1 0.28341 0.20184 0.06201
Si Si6 0.20829 0.16714 0.08340
O O_66_1 0.16338 0.16338 0.00000
O O_66_2 0.18764 0.09382 0.12387

_iza_sc_Energy_eV_TO2 = 0.230432

_iza_sc_FrameworkDensity = 19.112330

_iza_sc_avgTD10 = 860.667

loop_
_iza_sc_CoordinationSequence
1 4 11 23 36 55 84 117 158 201 238 291 361 427 491 558 
1 4 9 17 30 49 74 110 147 180 226 277 334 409 481 537 
1 4 10 22 40 61 85 116 154 197 251 310 360 412 480 561 
1 4 9 18 33 51 73 102 137 182 232 284 343 400 459 535 
1 4 8 15 28 47 71 97 131 173 214 263 322 384 449 517 
1 4 10 20 30 44 70 101 136 178 223 275 333 395 463 530

loop_
_iza_sc_VertexSymbols
4.7_{2}.5.8.5.8
4.5.4.7.4.8
4.5.4.8.8.8
4.4.4.7_{2}.5.6_{2}
4.4.4.4.6_{2}.8
4.7_{3}.4.8.7.8_{2}

#MMJT_TO_anneal_parms 59 24.082487169 15.000838709 0.474500271 0.397133092 0.000000131 0.397672911 0.349094824 0.152277619 0.275637208 0.427017858 0.142668028 0.262181494 0.304163560 0.149396470 0.324706269 0.216424002 0.156695746 0.208285951 0.167135556 0.083404517 0.430855891 0.451077520 -0.014837991 0.464449633 0.373711467 0.098858685 0.454453011 0.338467279 -0.074159725 0.407600196 0.383639982 0.332086602 0.334354828 0.096227572 0.381200059 0.282796115 0.165530353 0.296517839 0.440158460 0.456688162 0.120347629 0.231918275 0.348851951 0.125123523 0.282373616 0.319025975 0.209107967 0.223420273 0.146249890 0.283943719 0.196928659 0.182496933 0.150004246 0.283409236 0.201843089 0.062011476 0.163378487 0.093821499 0.123866199 0.230431808
# 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 3
# 1 0 4
# 2 26 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 0 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 37 5