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194_6_280085629 Dupes Run TOTOPOL

Structure Data

Name

194_6_280085629

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

24.652

UC volume (Å³)

3894.196

avg. TD₁₀

1097

Lattice Parameters

15.669

18.314

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 23 41 69 104 145 188 234 288 356 431 501 576 666
VS T1	4.5.5.6.6.8
CS T2	1 4 12 26 46 73 95 132 184 238 294 360 415 487 579 687
VS T2	5.5.5.5.9.0
CS T3	1 4 11 23 41 69 100 137 187 237 294 352 424 498 579 671
VS T3	4.5.5.12.6_{2}.8
CS T4	1 4 12 24 45 68 100 139 184 232 294 351 418 507 599 654
VS T4	5.5_{2}.5.8.5.8
CS T5	1 4 10 20 36 63 104 146 186 234 290 356 421 502 580 664
VS T5	4.6.4.6.5.6
CS T6	1 4 10 20 35 64 98 140 180 218 269 344 426 492 562 642
VS T6	4.5.4.5.6.6

Topological Spheres data

D_i	D_f	D_sf
6.86	1.06	1.06

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_280085629_bgbmin.cif
# energy = 0.116144
#FD = 24.65 T-atoms/1000 Angstroms^3

_cell_length_a           15.6693
_cell_length_b           15.6693
_cell_length_c           18.3142
_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 0.27748 0.36165 0.13537
O O_11_1 0.19769 0.39538 0.11027
O O_12_1 0.32296 0.33212 0.06943
O O_13_1 0.22152 0.26155 0.18042
O O_15_1 0.37442 0.44950 0.17776
Si Si2 0.39308 0.28516 0.08971
O O_22_1 0.33680 0.16840 0.07024
O O_24_1 0.41572 0.29730 0.17679
O O_26_1 0.49480 0.33938 0.04328
Si Si3 0.18402 0.18957 0.25000
O O_33_1 0.06454 0.12908 0.25000
O O_33_2 0.22649 0.11325 0.25000
Si Si4 0.48242 0.32849 0.25000
O O_44_1 0.55403 0.44597 0.25000
O O_44_2 0.54609 0.27304 0.25000
Si Si5 0.43112 0.56888 0.17454
O O_55_1 0.39559 0.60441 0.25000
O O_56_1 0.41036 0.58964 0.08818
Si Si6 0.43942 0.56058 0.00289
O O_66_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.116144

_iza_sc_FrameworkDensity = 24.651932

_iza_sc_avgTD10 = 1095.625

loop_
_iza_sc_CoordinationSequence
1 4 11 23 41 69 100 137 187 237 294 352 424 498 579 671 
1 4 11 23 41 69 104 145 188 234 288 356 431 501 576 666 
1 4 10 20 36 63 104 146 186 234 290 356 421 502 580 664 
1 4 10 20 35 64 98 140 180 218 269 344 426 492 562 642 
1 4 12 26 46 73 95 132 184 238 294 360 415 487 579 687 
1 4 12 24 45 68 100 139 184 232 294 351 418 507 599 654

loop_
_iza_sc_VertexSymbols
4.5.5.12.6_{2}.8
4.5.5.6.6.8
4.6.4.6.5.6
4.5.4.5.6.6
5.5.5.5.9.0
5.5_{2}.5.8.5.8

#MMJT_TO_anneal_parms 42 15.669327707 18.314240830 0.277481351 0.361652315 0.135374106 0.393077795 0.285162048 0.089714928 0.184018852 0.189570092 0.482420805 0.328488696 0.568882376 0.174537021 0.560582783 0.002887622 0.395383568 0.110265984 0.322962275 0.332121611 0.069425787 0.221523233 0.261550404 0.180423042 0.374419645 0.449495871 0.177764703 0.168401681 0.070244487 0.415718795 0.297304344 0.176788173 0.494798675 0.339379762 0.043282271 0.129075836 0.113245914 0.445974469 0.273044837 0.604413993 0.589636580 0.088182189 0.116144450
# Graph Descriptor
# 194
# 6
# 0 0 10 10 14 14 
# 14
# 0 35 0
# 0 0 1
# 0 0 2
# 0 0 4
# 1 37 1
# 1 0 3
# 1 7 5
# 2 16 2
# 2 18 2
# 3 15 3
# 3 18 3
# 4 15 4
# 4 0 5
# 5 7 5