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194_6_100121833 Dupes Run TOTOPOL

Structure Data

Name

194_6_100121833

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.628

UC volume (Å³)

6658.069

avg. TD₁₀

922

Lattice Parameters

23.273

14.194

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 62 91 123 163 211 261 311 365 431 507 587
VS T1	4.4.6.8_{3}.8_{2}.8_{2}
CS T2	1 4 9 17 29 46 70 102 142 186 229 275 332 401 472 536
VS T2	4.6.4.6.4.8_{5}
CS T3	1 4 9 17 31 54 83 114 150 193 242 299 366 441 516 588
VS T3	4.6.4.6.4.8
CS T4	1 4 10 20 34 53 80 116 155 196 247 307 369 431 492 559
VS T4	4.4.6.8_{2}.8_{3}.8_{4}
CS T5	1 4 10 21 36 56 84 117 152 194 248 308 371 435 505 584
VS T5	4.4.6.6_{2}.6_{2}.8
CS T6	1 4 10 22 39 59 86 120 160 207 259 314 369 427 496 575
VS T6	4.4.6.6_{2}.6_{2}.8

Topological Spheres data

D_i	D_f	D_sf
7.76	2.36	1.43

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100121833_bgbmin.cif
# energy = 0.270949
#FD = 21.63 T-atoms/1000 Angstroms^3

_cell_length_a           23.2733
_cell_length_b           23.2733
_cell_length_c           14.1939
_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 0.39613 0.47251 0.01481
O O_11_1 0.44107 0.44107 0.00000
O O_11_2 0.44781 0.55219 0.03856
O O_12_1 0.33051 0.42985 0.09090
O O_13_1 0.45377 0.37356 0.09258
Si Si2 0.25263 0.37803 0.13679
O O_22_1 0.25792 0.36217 0.25000
O O_22_2 0.20659 0.41318 0.13114
O O_24_1 0.30864 0.21280 -0.07297
Si Si3 0.42401 0.30273 0.13826
O O_33_1 0.42468 0.30824 0.25000
O O_34_1 0.35191 0.24646 0.10087
O O_35_1 0.47918 0.29262 0.10129
Si Si4 0.29329 0.23420 0.03031
O O_44_1 0.30555 0.30555 0.00000
O O_46_1 0.21513 0.18799 0.08554
Si Si5 0.55305 0.33260 0.13766
O O_55_1 0.55234 0.33268 0.25000
O O_55_2 0.59185 0.40815 0.10221
O O_55_3 0.59029 0.29514 0.09988
Si Si6 0.13179 0.13005 0.10380
O O_66_1 0.10757 0.10757 0.00000
O O_66_2 0.07650 0.15300 0.14171
O O_66_3 0.12416 0.06208 0.15383

_iza_sc_Energy_eV_TO2 = 0.270949

_iza_sc_FrameworkDensity = 21.627907

_iza_sc_avgTD10 = 920.667

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 59 86 120 160 207 259 314 369 427 496 575 
1 4 10 21 38 62 91 123 163 211 261 311 365 431 507 587 
1 4 10 20 34 53 80 116 155 196 247 307 369 431 492 559 
1 4 10 21 36 56 84 117 152 194 248 308 371 435 505 584 
1 4 9 17 29 46 70 102 142 186 229 275 332 401 472 536 
1 4 9 17 31 54 83 114 150 193 242 299 366 441 516 588

loop_
_iza_sc_VertexSymbols
4.4.6.6_{2}.6_{2}.8
4.4.6.8_{3}.8_{2}.8_{2}
4.4.6.8_{2}.8_{3}.8_{4}
4.4.6.6_{2}.6_{2}.8
4.6.4.6.4.8_{5}
4.6.4.6.4.8

#MMJT_TO_anneal_parms 59 23.273323553 14.193861078 0.396131037 0.472513550 0.014805569 0.252627894 0.378029929 0.136791283 0.424007925 0.302728061 0.138260113 0.293288562 0.234201135 0.030311728 0.553049772 0.332597734 0.137664139 0.131794196 0.130050248 0.103803263 0.441066948 0.552190162 0.038564173 0.330511094 0.429845564 0.090896922 0.453771645 0.373563720 0.092582274 0.257920418 0.362171935 0.413177474 0.131135702 0.308642910 0.212803700 -0.072969854 0.424684665 0.308241047 0.351907474 0.246459314 0.100874464 0.479180109 0.292615274 0.101294659 0.305546445 0.215131295 0.187987554 0.085544997 0.552342934 0.332677571 0.408150944 0.102209908 0.295142507 0.099876415 0.107569592 0.152998755 0.141713959 0.062081834 0.153828224 0.270948999
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 0 3
# 2 0 4
# 3 7 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 37 4
# 5 7 5
# 5 35 5
# 5 37 5