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194_6_104647645 Dupes Run TOTOPOL

Structure Data

Name

194_6_104647645

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.68

FD (T/1000 Å³)

21.876

UC volume (Å³)

6582.602

avg. TD₁₀

866

Lattice Parameters

23.016

14.348

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 57 81 110 145 185 230 283 344 407 469 535
VS T1	4.6.4.8.6.6
CS T2	1 4 10 18 32 54 79 109 142 181 230 279 331 392 456 523
VS T2	4.6.4.8.6.6_{3}
CS T3	1 4 8 14 25 42 67 102 142 179 215 258 309 371 444 514
VS T3	4.4.4.6.4.8_{2}
CS T4	1 4 9 18 31 49 76 110 147 184 221 268 333 400 455 515
VS T4	4.4.4.12_{2}.6_{3}.8_{2}
CS T5	1 4 10 21 38 60 84 111 147 192 238 281 328 388 459 530
VS T5	4.8.4.8_{2}.6.6_{2}
CS T6	1 4 10 20 35 55 80 113 152 191 233 286 344 394 447 520
VS T6	4.6.4.8_{2}.6.6

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_104647645_bgbmin.cif
# energy = 0.680138
#FD = 21.88 T-atoms/1000 Angstroms^3

_cell_length_a           23.0161
_cell_length_b           23.0161
_cell_length_c           14.3484
_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 0.45697 0.40252 0.00001
O O_11_1 0.38146 0.38146 0.00000
O O_11_2 0.52864 0.47136 0.03029
O O_12_1 0.46220 0.34599 -0.01622
O O_13_1 0.43283 0.41158 -0.10516
Si Si2 0.41711 0.27378 0.00010
O O_23_1 0.41426 0.30404 0.10172
O O_24_1 0.23822 0.34580 0.06089
O O_25_1 0.29464 0.48027 0.06824
Si Si3 0.38584 0.35366 0.14585
O O_33_1 0.41218 0.36596 0.25000
O O_34_1 0.30586 0.30635 0.14955
Si Si4 0.23307 0.29440 0.14609
O O_44_1 0.21823 0.31504 0.25000
O O_46_1 0.18207 0.21158 0.12789
Si Si5 0.33097 0.53891 0.14574
O O_55_1 0.32975 0.50902 0.25000
O O_55_2 0.40784 0.59216 0.11498
O O_55_3 0.28911 0.57822 0.15032
Si Si6 0.12806 0.12889 0.11003
O O_66_1 0.11851 0.11851 0.00000
O O_66_2 0.05483 0.10965 0.15303
O O_66_3 0.15275 0.07637 0.14735

_iza_sc_Energy_eV_TO2 = 0.680138

_iza_sc_FrameworkDensity = 21.875995

_iza_sc_avgTD10 = 865.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 42 67 102 142 179 215 258 309 371 444 514 
1 4 10 18 32 54 79 109 142 181 230 279 331 392 456 523 
1 4 9 18 31 49 76 110 147 184 221 268 333 400 455 515 
1 4 10 20 35 55 80 113 152 191 233 286 344 394 447 520 
1 4 10 21 37 57 81 110 145 185 230 283 344 407 469 535 
1 4 10 21 38 60 84 111 147 192 238 281 328 388 459 530

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.8_{2}
4.6.4.8.6.6_{3}
4.4.4.12_{2}.6_{3}.8_{2}
4.6.4.8_{2}.6.6
4.6.4.8.6.6
4.8.4.8_{2}.6.6_{2}

#MMJT_TO_anneal_parms 59 23.016052912 14.348363160 0.456968155 0.402515129 0.000011651 0.417107925 0.273782917 0.000097600 0.385839911 0.353664311 0.145845699 0.233065539 0.294397077 0.146092648 0.330971233 0.538908563 0.145742384 0.128063782 0.128893917 0.110030004 0.381457841 0.471359738 0.030292255 0.462198192 0.345991104 -0.016224646 0.432833433 0.411576593 -0.105155083 0.414257032 0.304040396 0.101722155 0.238224805 0.345804212 0.060889937 0.294644232 0.480268884 0.068236498 0.412176455 0.365961047 0.305858044 0.306345754 0.149550580 0.218232499 0.315043711 0.182073206 0.211584088 0.127894991 0.329752432 0.509024997 0.592155474 0.114981550 0.578216794 0.150318092 0.118506246 0.109652552 0.153033784 0.076374154 0.147351022 0.680137510
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 0 2
# 1 7 3
# 1 7 4
# 2 26 2
# 2 0 3
# 3 26 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 7 5
# 5 35 5
# 5 37 5