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194_6_100605193 Dupes Run TOTOPOL

Structure Data

Name

194_6_100605193

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

22.661

UC volume (Å³)

6354.614

avg. TD₁₀

980

Lattice Parameters

23.193

13.641

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 38 60 89 123 168 222 273 328 399 472 546 630
VS T1	4.7_{2}.5.6.8.8
CS T2	1 4 9 19 37 61 88 120 165 220 268 314 379 457 536 619
VS T2	4.4.4.8.6.8
CS T3	1 4 9 19 35 54 82 120 159 203 253 302 363 452 549 627
VS T3	4.4.4.5.8.8
CS T4	1 4 10 20 35 57 85 119 160 205 258 321 387 452 522 609
VS T4	4.4.5.6.8.8
CS T5	1 4 10 21 38 58 84 118 159 214 276 332 387 460 549 633
VS T5	4.5.4.8.5.8
CS T6	1 4 10 22 38 58 90 131 169 208 265 337 404 467 537 615
VS T6	4.7.4.8_{3}.6.8

Topological Spheres data

D_i	D_f	D_sf
6.20	2.26	1.30

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100605193_bgbmin.cif
# energy = 0.226479
#FD = 22.66 T-atoms/1000 Angstroms^3

_cell_length_a           23.1933
_cell_length_b           23.1933
_cell_length_c           13.6406
_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 0.46949 0.40814 0.07815
O O_11_1 0.43977 0.43977 0.00000
O O_11_2 0.53082 0.46918 0.13647
O O_12_1 0.40936 0.36339 0.15152
O O_13_1 0.49586 0.36087 0.03077
Si Si2 0.32891 0.32367 0.14069
O O_22_1 0.29762 0.29603 0.25000
O O_24_1 0.30517 0.37574 0.09913
O O_25_1 0.30773 0.26237 0.06134
Si Si3 0.33330 0.53260 0.04125
O O_33_1 0.38986 0.61014 0.05526
O O_33_2 0.26383 0.52767 0.00128
O O_34_1 0.31892 0.49424 0.14509
Si Si4 0.26859 0.41448 0.14241
O O_44_1 0.24877 0.38619 0.25000
O O_44_2 0.20026 0.40053 0.08755
Si Si5 0.25646 0.18491 0.03476
O O_55_1 0.30047 0.15024 0.02706
O O_56_1 0.22355 0.16572 0.14089
O O_56_2 0.15808 0.20321 0.06391
Si Si6 0.15045 0.14027 0.13567
O O_66_1 0.12786 0.14218 0.25000
O O_66_2 0.12206 0.06103 0.09537

_iza_sc_Energy_eV_TO2 = 0.226479

_iza_sc_FrameworkDensity = 22.660575

_iza_sc_avgTD10 = 979.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 58 84 118 159 214 276 332 387 460 549 633 
1 4 11 23 38 60 89 123 168 222 273 328 399 472 546 630 
1 4 10 20 35 57 85 119 160 205 258 321 387 452 522 609 
1 4 9 19 35 54 82 120 159 203 253 302 363 452 549 627 
1 4 10 22 38 58 90 131 169 208 265 337 404 467 537 615 
1 4 9 19 37 61 88 120 165 220 268 314 379 457 536 619

loop_
_iza_sc_VertexSymbols
4.5.4.8.5.8
4.7_{2}.5.6.8.8
4.4.5.6.8.8
4.4.4.5.8.8
4.7.4.8_{3}.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 60 23.193323131 13.640647314 0.469486335 0.408137782 0.078147871 0.328907411 0.323666821 0.140690887 0.333299302 0.532603111 0.041248799 0.268590541 0.414475398 0.142410624 0.256464898 0.184913966 0.034762604 0.150449140 0.140265785 0.135674128 0.439773928 0.469181112 0.136468774 0.409359716 0.363394004 0.151521141 0.495856671 0.360872455 0.030772302 0.297623082 0.296029603 0.305165483 0.375743241 0.099131668 0.307728303 0.262368711 0.061336788 0.610137637 0.055258622 0.527665255 0.001280036 0.318924396 0.494236268 0.145093572 0.248773998 0.386190254 0.400527564 0.087554282 0.150236598 0.027055596 0.223551855 0.165724007 0.140887107 0.158083232 0.203212351 0.063911988 0.127861442 0.142175186 0.061027799 0.095371711 0.226478982
# 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 34 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 35 3
# 4 37 4
# 4 0 5
# 4 7 5
# 5 26 5
# 5 37 5