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194_6_98187075 Dupes Run TOTOPOL

Structure Data

Name

194_6_98187075

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

21.238

UC volume (Å³)

6780.139

avg. TD₁₀

981

Lattice Parameters

17.202

26.459

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 36 62 90 123 165 210 250 294 354 424 494 569
VS T1	4.4.6.6.6.6_{2}
CS T2	1 4 11 24 43 68 95 122 157 206 259 310 374 450 511 565
VS T2	4.8_{4}.6_{3}.8_{4}.6_{3}.8_{4}
CS T3	1 4 11 24 42 65 94 128 165 206 256 313 371 432 502 580
VS T3	4.6.6.6_{2}.6.6_{2}
CS T4	1 4 11 24 41 62 91 128 169 212 259 311 367 430 503 581
VS T4	4.6.6.6_{4}.6.8_{2}
CS T5	1 4 9 17 32 56 85 118 157 203 251 296 346 409 484 564
VS T5	4.4.4.6_{2}.6.6_{2}
CS T6	1 4 11 25 44 66 93 125 161 203 255 314 373 434 504 582
VS T6	4.6.6.6_{2}.6_{2}.8_{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_98187075_bgbmin.cif
# energy = 0.243261
#FD = 21.24 T-atoms/1000 Angstroms^3

_cell_length_a           17.2017
_cell_length_b           17.2017
_cell_length_c           26.4585
_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 0.47526 0.36771 0.00000
O O_11_1 0.43039 0.43039 0.00000
O O_11_2 0.57668 0.42332 0.02306
O O_12_1 0.40966 0.27453 0.02816
O O_13_1 0.34529 0.47883 0.05945
Si Si2 0.33258 0.27981 0.05239
O O_22_1 0.28967 0.28967 0.00000
O O_24_1 0.40729 0.35607 0.08938
O O_25_1 0.25235 0.20039 0.08486
Si Si3 0.33572 0.49196 0.11964
O O_33_1 0.40533 0.59467 0.13525
O O_33_2 0.23583 0.47166 0.13061
O O_36_1 0.35167 0.42520 0.15639
Si Si4 0.47380 0.33390 0.12844
O O_44_1 0.57772 0.42228 0.12976
O O_44_2 0.47332 0.23666 0.11690
O O_46_1 0.42458 0.32405 0.18296
Si Si5 0.18296 0.17826 0.13275
O O_55_1 0.09358 0.18715 0.11860
O O_55_2 0.15165 0.07583 0.15119
O O_56_1 0.24224 0.24992 0.17731
Si Si6 0.33819 0.34070 0.19129
O O_66_1 0.33545 0.36590 0.25000

_iza_sc_Energy_eV_TO2 = 0.243261

_iza_sc_FrameworkDensity = 21.238472

_iza_sc_avgTD10 = 980.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 32 56 85 118 157 203 251 296 346 409 484 564 
1 4 10 20 36 62 90 123 165 210 250 294 354 424 494 569 
1 4 11 24 41 62 91 128 169 212 259 311 367 430 503 581 
1 4 11 24 42 65 94 128 165 206 256 313 371 432 502 580 
1 4 11 25 44 66 93 125 161 203 255 314 373 434 504 582 
1 4 11 24 43 68 95 122 157 206 259 310 374 450 511 565

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.6.6_{2}
4.4.6.6.6.6_{2}
4.6.6.6_{4}.6.8_{2}
4.6.6.6_{2}.6.6_{2}
4.6.6.6_{2}.6_{2}.8_{2}
4.8_{4}.6_{3}.8_{4}.6_{3}.8_{4}

#MMJT_TO_anneal_parms 59 17.201717217 26.458486113 0.475259203 0.367707348 0.000000091 0.332579478 0.279807697 0.052385272 0.335721176 0.491962059 0.119639332 0.473800679 0.333903480 0.128436529 0.182963905 0.178261882 0.132754837 0.338186836 0.340700849 0.191287141 0.430387494 0.423317622 0.023062750 0.409660131 0.274533777 0.028155899 0.345294382 0.478834459 0.059454506 0.289666540 0.407288804 0.356074992 0.089380443 0.252346764 0.200394115 0.084862496 0.594666722 0.135249667 0.471655242 0.130614206 0.351666537 0.425200160 0.156394422 0.422282833 0.129755426 0.236658643 0.116897423 0.424576728 0.324050583 0.182961168 0.187152897 0.118602429 0.075826550 0.151194158 0.242238852 0.249924608 0.177313632 0.335454175 0.365903616 0.243260969
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 0 5
# 3 34 3
# 3 37 3
# 3 0 5
# 4 35 4
# 4 37 4
# 4 0 5
# 5 26 5