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194_6_101366728 Dupes Run TOTOPOL

Structure Data

Name

194_6_101366728

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.74

FD (T/1000 Å³)

21.415

UC volume (Å³)

6724.172

avg. TD₁₀

828

Lattice Parameters

20.807

17.934

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 12 24 41 65 100 140 182 228 278 330 382 441 517
VS T1	4.4.4.4.4.8_{2}
CS T2	1 4 9 18 34 55 77 104 141 187 239 291 346 413 485 552
VS T2	4.8.4.8.4.8_{3}
CS T3	1 4 9 16 27 47 78 117 158 197 239 289 347 412 486 570
VS T3	4.6.4.8.4.10_{3}
CS T4	1 4 10 22 39 57 79 107 139 178 225 279 340 401 460 532
VS T4	4.8.4.8_{3}.8.12_{6}
CS T5	1 4 9 17 30 50 75 104 138 176 219 263 313 377 446 517
VS T5	4.4.4.8_{3}.6_{2}.10
CS T6	1 4 8 12 19 35 61 91 121 156 201 249 291 332 385 455
VS T6	4.4.4.6.4.6_{2}

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_101366728_bgbmin.cif
# energy = 0.739065
#FD = 21.42 T-atoms/1000 Angstroms^3

_cell_length_a           20.8070
_cell_length_b           20.8070
_cell_length_c           17.9345
_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 0.39387 0.46980 0.00023
O O_11_1 0.39473 0.39473 0.00000
O O_11_2 0.46688 0.53312 0.03894
O O_12_1 0.32030 0.47527 0.02229
O O_13_1 0.40352 0.47188 -0.08478
Si Si2 0.33305 0.50756 0.10689
O O_22_1 0.40324 0.59676 0.11015
O O_22_2 0.24921 0.49842 0.13356
O O_23_1 0.36354 0.44818 0.14270
Si Si3 0.43328 0.42196 0.15123
O O_33_1 0.50878 0.49122 0.18298
O O_34_1 0.40434 0.33792 0.18093
Si Si4 0.36039 0.24595 0.16968
O O_44_1 0.30855 0.21795 0.25000
O O_44_2 0.41191 0.20596 0.17578
O O_45_1 0.22782 0.33015 -0.07936
Si Si5 0.20422 0.27953 0.00000
O O_55_1 0.28045 0.28045 0.00000
O O_55_2 0.15026 0.30053 0.05302
O O_56_1 0.16953 0.21448 -0.06282
Si Si6 0.12910 0.12829 0.08434
O O_66_1 0.11283 0.11283 0.00000
O O_66_2 0.08573 0.17146 0.11470
O O_66_3 0.10561 0.05280 0.12958

_iza_sc_Energy_eV_TO2 = 0.739065

_iza_sc_FrameworkDensity = 21.415259

_iza_sc_avgTD10 = 826.500

loop_
_iza_sc_CoordinationSequence
1 4 7 12 24 41 65 100 140 182 228 278 330 382 441 517 
1 4 9 16 27 47 78 117 158 197 239 289 347 412 486 570 
1 4 9 18 34 55 77 104 141 187 239 291 346 413 485 552 
1 4 10 22 39 57 79 107 139 178 225 279 340 401 460 532 
1 4 9 17 30 50 75 104 138 176 219 263 313 377 446 517 
1 4 8 12 19 35 61 91 121 156 201 249 291 332 385 455

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.8_{2}
4.6.4.8.4.10_{3}
4.8.4.8.4.8_{3}
4.8.4.8_{3}.8.12_{6}
4.4.4.8_{3}.6_{2}.10
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 59 20.807024085 17.934471900 0.393871172 0.469802085 0.000233545 0.333052842 0.507560393 0.106889267 0.433277491 0.421955755 0.151230891 0.360388709 0.245946074 0.169679469 0.204218188 0.279529960 0.000000099 0.129102720 0.128292974 0.084343748 0.394726077 0.533115173 0.038936513 0.320299510 0.475267200 0.022286453 0.403522096 0.471883181 -0.084779257 0.596761389 0.110149728 0.498423456 0.133564625 0.363543309 0.448177489 0.142699984 0.491217271 0.182981705 0.404335502 0.337921832 0.180929594 0.308554665 0.217947043 0.205957021 0.175776180 0.227816980 0.330146174 -0.079358811 0.280449610 0.300528660 0.053020842 0.169534779 0.214483823 -0.062816563 0.112827059 0.171457013 0.114698988 0.052804197 0.129583749 0.739065359
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 37 3
# 3 7 4
# 4 7 4
# 4 35 4
# 4 7 5
# 5 7 5
# 5 35 5
# 5 37 5