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194_6_81248236 Dupes Run TOTOPOL

Structure Data

Name

194_6_81248236

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

23.797

UC volume (Å³)

6051.275

avg. TD₁₀

940

Lattice Parameters

14.869

31.605

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 43 73 107 140 174 216 272 341 414 483 550 624
VS T1	4.4.6.8.6.8
CS T2	1 4 10 20 33 49 72 108 158 215 269 314 358 423 519 629
VS T2	4.4.6.8_{2}.6.8_{3}
CS T3	1 4 9 17 29 45 66 96 140 197 260 324 389 453 513 578
VS T3	4.6.4.6.4.8_{2}
CS T4	1 4 9 17 31 54 85 122 165 215 273 335 395 455 525 610
VS T4	4.6.4.6.4.8_{2}
CS T5	1 4 10 21 37 58 87 127 174 221 270 327 393 465 542 625
VS T5	4.4.6.6.8.12_{2}
CS T6	1 4 9 16 26 41 61 87 124 176 240 305 362 414 476 562
VS T6	4.6.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
8.48	1.05	1.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_81248236_bgbmin.cif
# energy = 0.161739
#FD = 23.80 T-atoms/1000 Angstroms^3

_cell_length_a           14.8689
_cell_length_b           14.8689
_cell_length_c           31.6052
_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 0.33738 0.45985 0.01696
O O_11_1 0.37372 0.37372 0.00000
O O_11_2 0.42367 0.57633 0.00016
O O_11_3 0.21608 0.43216 0.00416
O O_12_1 0.34299 0.47346 0.06901
Si Si2 0.30027 0.40259 0.11102
O O_22_1 0.17269 0.34539 0.11003
O O_23_1 0.34370 0.47079 0.15791
O O_24_1 0.34452 0.32152 0.10325
Si Si3 0.33118 0.40499 0.20278
O O_33_1 0.31288 0.44535 0.25000
O O_35_1 0.42849 0.39151 0.20800
O O_36_1 0.23948 0.29580 0.19011
Si Si4 0.46164 0.33298 0.09959
O O_44_1 0.55378 0.44622 0.08086
O O_44_2 0.45918 0.22959 0.07882
O O_45_1 0.49074 0.33301 0.14565
Si Si5 0.48685 0.33317 0.19393
O O_55_1 0.60498 0.39502 0.20968
O O_55_2 0.42961 0.21481 0.20965
Si Si6 0.17918 0.17801 0.19970
O O_66_1 0.17347 0.17094 0.25000
O O_66_2 0.06404 0.12808 0.18027
O O_66_3 0.23551 0.11775 0.18076

_iza_sc_Energy_eV_TO2 = 0.161739

_iza_sc_FrameworkDensity = 23.796521

_iza_sc_avgTD10 = 939.333

loop_
_iza_sc_CoordinationSequence
1 4 10 22 43 73 107 140 174 216 272 341 414 483 550 624 
1 4 10 21 37 58 87 127 174 221 270 327 393 465 542 625 
1 4 10 20 33 49 72 108 158 215 269 314 358 423 519 629 
1 4 9 17 31 54 85 122 165 215 273 335 395 455 525 610 
1 4 9 17 29 45 66 96 140 197 260 324 389 453 513 578 
1 4 9 16 26 41 61 87 124 176 240 305 362 414 476 562

loop_
_iza_sc_VertexSymbols
4.4.6.8.6.8
4.4.6.6.8.12_{2}
4.4.6.8_{2}.6.8_{3}
4.6.4.6.4.8_{2}
4.6.4.6.4.8_{2}
4.6.4.6.4.6

#MMJT_TO_anneal_parms 61 14.868944568 31.605168712 0.337375505 0.459847469 0.016962049 0.300269304 0.402586997 0.111019466 0.331175184 0.404991378 0.202781888 0.461636976 0.332979487 0.099592071 0.486846355 0.333170409 0.193928474 0.179184078 0.178014961 0.199697541 0.373717347 0.576326962 0.000164033 0.432156268 0.004161329 0.342985028 0.473460206 0.069008179 0.345386388 0.110027065 0.343701491 0.470791389 0.157914309 0.344519743 0.321518468 0.103247229 0.312877149 0.445354696 0.428486343 0.391506111 0.207997123 0.239480124 0.295797589 0.190113004 0.446217273 0.080864000 0.229591030 0.078819783 0.490738911 0.333006540 0.145650026 0.395024104 0.209675633 0.214805021 0.209654290 0.173470661 0.170938667 0.128082615 0.180269651 0.117753437 0.180761951 0.161739142
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 35 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 0 4
# 2 0 5
# 3 34 3
# 3 37 3
# 3 0 4
# 4 34 4
# 4 37 4
# 5 26 5
# 5 35 5
# 5 37 5