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194_6_100371470 Dupes Run TOTOPOL

Structure Data

Name

194_6_100371470

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

18.593

UC volume (Å³)

7744.904

avg. TD₁₀

911

Lattice Parameters

24.359

15.072

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 34 56 83 114 150 193 237 291 354 410 469 544
VS T1	4.5.4.8_{2}.5.8
CS T2	1 4 11 21 39 64 88 120 157 192 230 281 347 424 503 581
VS T2	4.5.5.8.5.12_{2}
CS T3	1 4 10 20 34 55 81 113 151 193 243 298 354 413 478 550
VS T3	4.5_{2}.4.8.8.8
CS T4	1 4 9 17 31 48 70 108 152 199 245 283 332 397 465 527
VS T4	4.5.4.8.4.8_{2}
CS T5	1 4 9 18 34 57 86 120 160 207 258 312 367 419 466 518
VS T5	4.4.4.8.6.8
CS T6	1 4 10 19 33 53 73 104 147 196 248 295 346 404 468 542
VS T6	4.5.4.8.5.8

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_100371470_bgbmin.cif
# energy = 0.368961
#FD = 18.59 T-atoms/1000 Angstroms^3

_cell_length_a           24.3592
_cell_length_b           24.3592
_cell_length_c           15.0716
_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 0.40682 0.47635 0.00000
O O_11_1 0.45136 0.45136 0.00000
O O_11_2 0.45129 0.54871 -0.03735
O O_12_1 0.39183 0.47560 0.09931
O O_13_1 0.41829 0.36612 0.07406
Si Si2 0.33387 0.43976 0.15506
O O_22_1 0.34842 0.47250 0.25000
O O_23_1 0.31990 0.36664 0.15912
O O_24_1 0.28197 0.45111 0.10585
Si Si3 0.36313 0.33172 0.15247
O O_33_1 0.39622 0.34026 0.25000
O O_35_1 0.31228 0.25237 0.13643
Si Si4 0.27166 0.42850 0.00446
O O_44_1 0.20495 0.40991 -0.02749
O O_45_1 0.35572 0.25867 -0.00760
O O_46_1 0.31347 0.48540 -0.06915
Si Si5 0.28797 0.21467 0.04058
O O_55_1 0.23229 0.23229 0.00000
O O_55_2 0.27220 0.13610 0.04233
Si Si6 0.53759 0.33053 0.14958
O O_66_1 0.50791 0.32405 0.25000
O O_66_2 0.59835 0.40165 0.13831
O O_66_3 0.56445 0.28223 0.14246

_iza_sc_Energy_eV_TO2 = 0.368961

_iza_sc_FrameworkDensity = 18.592803

_iza_sc_avgTD10 = 909.833

loop_
_iza_sc_CoordinationSequence
1 4 9 17 31 48 70 108 152 199 245 283 332 397 465 527 
1 4 10 19 33 53 73 104 147 196 248 295 346 404 468 542 
1 4 10 19 34 56 83 114 150 193 237 291 354 410 469 544 
1 4 10 20 34 55 81 113 151 193 243 298 354 413 478 550 
1 4 11 21 39 64 88 120 157 192 230 281 347 424 503 581 
1 4 9 18 34 57 86 120 160 207 258 312 367 419 466 518

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8_{2}
4.5.4.8.5.8
4.5.4.8_{2}.5.8
4.5_{2}.4.8.8.8
4.5.5.8.5.12_{2}
4.4.4.8.6.8

#MMJT_TO_anneal_parms 59 24.359240752 15.071604524 0.406817886 0.476354702 0.000000213 0.333865647 0.439760774 0.155056656 0.363131609 0.331720337 0.152465507 0.271660670 0.428499448 0.004459285 0.287969064 0.214674728 0.040583584 0.537586947 0.330530134 0.149577534 0.451364006 0.548710712 -0.037345908 0.391825958 0.475603206 0.099313309 0.418291211 0.366121943 0.074062225 0.348415651 0.472495910 0.319904703 0.366635838 0.159117177 0.281972354 0.451113268 0.105847102 0.396223132 0.340262827 0.312277981 0.252372275 0.136432607 0.409905907 -0.027487842 0.355723905 0.258668561 -0.007604067 0.313468161 0.485397900 -0.069154915 0.232294837 0.136100271 0.042332836 0.507909204 0.324051345 0.401650613 0.138309864 0.282226143 0.142459338 0.368960677
# 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 26 2
# 2 0 4
# 3 35 3
# 3 7 4
# 3 7 5
# 4 7 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 37 5