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194_6_100359165 Dupes Run TOTOPOL

Structure Data

Name

194_6_100359165

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

16.004

UC volume (Å³)

8997.693

avg. TD₁₀

670

Lattice Parameters

23.342

19.070

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 14 27 42 57 82 106 138 169 206 255 311 370 421
VS T1	4.5.4.5.4_{2}.5
CS T2	1 4 10 16 25 43 60 74 105 146 188 232 284 342 383 413
VS T2	4.5.4.5_{2}.6.12_{2}
CS T3	1 4 10 18 28 41 57 79 109 146 185 233 285 335 385 418
VS T3	4.5.4.5_{2}.6.8
CS T4	1 4 10 19 28 41 61 84 107 142 203 276 328 355 377 411
VS T4	4.4.5.6.8_{2}.8_{2}
CS T5	1 4 8 15 27 44 63 85 109 131 156 190 234 294 366 445
VS T5	4.4.4.18_{4}.4_{2}.8
CS T6	1 4 10 18 27 42 61 85 111 139 174 212 258 318 378 434
VS T6	4_{2}.8.5.12_{2}.5_{2}.8

Topological Spheres data

D_i	D_f	D_sf
11.12	6.53	2.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100359165_bgbmin.cif
# energy = 0.219349
#FD = 16.00 T-atoms/1000 Angstroms^3

_cell_length_a           23.3416
_cell_length_b           23.3416
_cell_length_c           19.0695
_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 0.40157 0.47238 0.04004
O O_11_1 0.44567 0.44567 0.00000
O O_11_2 0.44677 0.55323 0.04489
O O_12_1 0.37517 0.43935 0.12023
O O_13_1 0.44806 0.33664 0.01030
Si Si2 0.35502 0.37415 0.17137
O O_22_1 0.38796 0.39632 0.25000
O O_23_1 0.38435 0.33385 0.12986
O O_24_1 0.27402 0.32519 0.18237
Si Si3 0.37595 0.30993 0.04786
O O_33_1 0.33764 0.33764 0.00000
O O_35_1 0.32974 0.23048 0.04703
Si Si4 0.20331 0.27034 0.14880
O O_44_1 0.14589 0.29178 0.16073
O O_45_1 0.22724 0.27202 0.07023
O O_46_1 0.17313 0.19156 0.17273
Si Si5 0.19031 0.26337 0.00000
O O_55_1 0.13452 0.26905 0.03188
O O_56_1 0.19434 0.15292 0.04917
Si Si6 0.13659 0.13357 0.10987
O O_66_1 0.06647 0.13294 0.08495
O O_66_2 0.11883 0.05942 0.13832

_iza_sc_Energy_eV_TO2 = 0.219349

_iza_sc_FrameworkDensity = 16.004098

_iza_sc_avgTD10 = 669.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 27 44 63 85 109 131 156 190 234 294 366 445 
1 4 10 18 27 42 61 85 111 139 174 212 258 318 378 434 
1 4 9 14 27 42 57 82 106 138 169 206 255 311 370 421 
1 4 10 18 28 41 57 79 109 146 185 233 285 335 385 418 
1 4 10 16 25 43 60 74 105 146 188 232 284 342 383 413 
1 4 10 19 28 41 61 84 107 142 203 276 328 355 377 411

loop_
_iza_sc_VertexSymbols
4.4.4.18_{4}.4_{2}.8
4_{2}.8.5.12_{2}.5_{2}.8
4.5.4.5.4_{2}.5
4.5.4.5_{2}.6.8
4.5.4.5_{2}.6.12_{2}
4.4.5.6.8_{2}.8_{2}

#MMJT_TO_anneal_parms 58 23.341598655 19.069507120 0.401571444 0.472378641 0.040037469 0.355023897 0.374150323 0.171367030 0.375953054 0.309928830 0.047861501 0.203311623 0.270337016 0.148798972 0.190305606 0.263374400 0.000000083 0.136586267 0.133568676 0.109874575 0.445674907 0.553233773 0.044887589 0.375165564 0.439345480 0.120233005 0.448063373 0.336635605 0.010299391 0.387955942 0.396316942 0.384345806 0.333849560 0.129855837 0.274024933 0.325186997 0.182373009 0.337643849 0.329740025 0.230480743 0.047025091 0.291776731 0.160730173 0.227236914 0.272021404 0.070230233 0.173128133 0.191556548 0.172726990 0.269046048 0.031879930 0.194339145 0.152915318 0.049171477 0.132944166 0.084953313 0.059416109 0.138317389 0.219348812
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 7 4
# 3 35 3
# 3 0 4
# 3 0 5
# 4 35 4
# 4 7 5
# 5 35 5
# 5 37 5