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194_6_100844595 Dupes Run TOTOPOL

Structure Data

Name

194_6_100844595

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.76

FD (T/1000 Å³)

20.207

UC volume (Å³)

7126.104

avg. TD₁₀

844

Lattice Parameters

23.983

14.305

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 50 75 107 136 169 213 259 319 378 429 495
VS T1	4.5.4.5.5.8_{2}
CS T2	1 4 9 17 30 49 74 104 139 180 223 268 321 383 449 510
VS T2	4.4.4.8_{2}.6.6
CS T3	1 4 12 23 36 56 79 108 143 177 215 266 326 384 451 511
VS T3	5.6.5.6.6.8
CS T4	1 4 10 20 35 56 79 105 138 175 223 279 326 371 430 502
VS T4	4.5_{2}.4.6.8.0
CS T5	1 4 11 23 39 57 77 104 138 179 229 277 323 379 443 511
VS T5	4.5.5.8_{2}.6.8_{2}
CS T6	1 4 10 21 37 55 75 105 143 178 218 267 320 380 444 509
VS T6	4.5.4.6.8.8_{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_100844595_bgbmin.cif
# energy = 0.756964
#FD = 20.21 T-atoms/1000 Angstroms^3

_cell_length_a           23.9834
_cell_length_b           23.9834
_cell_length_c           14.3054
_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 0.40846 0.47506 0.03375
O O_11_1 0.45079 0.45079 0.00000
O O_11_2 0.45850 0.54150 0.08495
O O_12_1 0.38158 0.41123 0.09978
O O_13_1 0.39283 0.48128 -0.07676
Si Si2 0.34974 0.33933 0.14141
O O_22_1 0.37563 0.33726 0.25000
O O_24_1 0.27750 0.33224 0.15983
O O_25_1 0.29025 0.35726 -0.05981
Si Si3 0.51268 0.35803 0.13281
O O_33_1 0.49526 0.34672 0.25000
O O_33_2 0.59257 0.40743 0.11663
O O_35_1 0.29431 0.47214 -0.06160
Si Si4 0.26723 0.39875 0.17365
O O_44_1 0.19301 0.38603 0.16658
O O_45_1 0.27627 0.41028 0.08539
O O_46_1 0.32830 0.47433 0.16393
Si Si5 0.26259 0.40146 0.00000
O O_55_1 0.18433 0.36866 -0.01342
Si Si6 0.33263 0.54383 0.14610
O O_66_1 0.33331 0.56515 0.25000
O O_66_2 0.39800 0.60200 0.09705
O O_66_3 0.26748 0.53496 0.09696

_iza_sc_Energy_eV_TO2 = 0.756964

_iza_sc_FrameworkDensity = 20.207344

_iza_sc_avgTD10 = 842.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 32 50 75 107 136 169 213 259 319 378 429 495 
1 4 12 23 36 56 79 108 143 177 215 266 326 384 451 511 
1 4 10 20 35 56 79 105 138 175 223 279 326 371 430 502 
1 4 10 21 37 55 75 105 143 178 218 267 320 380 444 509 
1 4 11 23 39 57 77 104 138 179 229 277 323 379 443 511 
1 4 9 17 30 49 74 104 139 180 223 268 321 383 449 510

loop_
_iza_sc_VertexSymbols
4.5.4.5.5.8_{2}
5.6.5.6.6.8
4.5_{2}.4.6.8.0
4.5.4.6.8.8_{2}
4.5.5.8_{2}.6.8_{2}
4.4.4.8_{2}.6.6

#MMJT_TO_anneal_parms 60 23.983424224 14.305408196 0.408459100 0.475064232 0.033752163 0.349735455 0.339331598 0.141412919 0.512675173 0.358029903 0.132810307 0.267229307 0.398746727 0.173651714 0.262589169 0.401460307 0.000000126 0.332634959 0.543834337 0.146102482 0.450792296 0.541498391 0.084950943 0.381576186 0.411234102 0.099775622 0.392827247 0.481281666 -0.076756809 0.375625716 0.337261904 0.277496737 0.332239897 0.159826854 0.290251398 0.357261758 -0.059813321 0.495255983 0.346719563 0.407426539 0.116627639 0.294306263 0.472139613 -0.061596259 0.386027137 0.166584335 0.276273238 0.410277907 0.085394104 0.328296132 0.474334942 0.163925509 0.368659313 -0.013418923 0.333313415 0.565145904 0.602000702 0.097053141 0.534959234 0.096957293 0.756964331
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 34 2
# 2 7 4
# 3 35 3
# 3 0 4
# 3 0 5
# 4 35 4
# 5 26 5
# 5 34 5
# 5 35 5