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191_6_2398902 Dupes Run TOTOPOL

Structure Data

Name

191_6_2398902

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

17.024

UC volume (Å³)

7753.960

avg. TD₁₀

778

Lattice Parameters

31.757

8.878

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 30 50 71 92 124 165 207 247 291 343 393 439
VS T1	3.12.4.8.4.8
CS T2	1 4 11 20 29 45 70 101 134 167 202 242 282 325 387 465
VS T2	4.8_{2}.6.6_{2}.6_{2}.6_{2}
CS T3	1 4 10 21 36 54 75 98 124 153 192 246 299 342 388 447
VS T3	4.4.6_{2}.8_{2}.6_{2}.8_{3}
CS T4	1 4 8 16 29 44 64 93 130 170 205 235 273 327 388 447
VS T4	3.6.4.6_{2}.4.8
CS T5	1 4 10 21 36 54 74 95 124 160 196 238 288 345 408 464
VS T5	4.4.6_{2}.8_{3}.6_{3}.8_{2}
CS T6	1 4 10 20 32 48 69 96 133 174 209 238 273 324 388 453
VS T6	4.4.6.6_{2}.6_{3}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
10.85	7.54	2.66

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.007

data_191_6_2398902_bgbmin.cif
# energy = 0.004771
#FD = 17.02 T-atoms/1000 Angstroms^3

_cell_length_a           31.7566
_cell_length_b           31.7566
_cell_length_c           8.8782
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.51842 0.13405 0.17345
O O_11_1 0.50232 0.11842 0.00000
O O_11_2 0.57532 0.15064 0.19433
O O_12_1 0.50998 0.17870 0.21783
O O_13_1 0.48555 0.08833 0.28249
Si Si2 0.47642 0.19010 0.32902
O O_22_1 0.48057 0.17450 0.50000
O O_22_2 0.49561 0.24780 0.32418
O O_24_1 0.42027 0.16028 0.27362
Si Si3 0.42864 0.05710 0.32903
O O_33_1 0.42157 0.07039 0.50000
O O_33_2 0.41152 0.00000 0.31880
O O_34_1 0.39622 0.06925 0.21458
Si Si4 0.38399 0.11211 0.17786
O O_44_1 0.39182 0.12486 0.00000
O O_45_1 0.32796 0.09443 0.22349
Si Si5 0.28740 0.05390 0.33480
O O_55_1 0.31108 0.05807 0.50000
O O_55_2 0.26889 0.00000 0.26710
O O_56_1 0.24102 0.06253 0.35245
Si Si6 0.20769 0.05504 0.50000
O O_66_1 0.16122 0.00000 0.50000
O O_66_2 0.18963 0.09481 0.50000

_iza_sc_Energy_eV_TO2 = 0.004771

_iza_sc_FrameworkDensity = 17.023537

_iza_sc_avgTD10 = 776.545

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 75 98 124 153 192 246 299 342 388 447 
1 4 10 21 36 54 74 95 124 160 196 238 288 345 408 464 
1 4 10 20 32 48 69 96 133 174 209 238 273 324 388 453 
1 4 11 20 29 45 70 101 134 167 202 242 282 325 387 465 
1 4 8 16 29 44 64 93 130 170 205 235 273 327 388 447 
1 4 8 16 30 50 71 92 124 165 207 247 291 343 393 439

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8_{2}.6_{2}.8_{3}
4.4.6_{2}.8_{3}.6_{3}.8_{2}
4.4.6.6_{2}.6_{3}.8_{3}
4.8_{2}.6.6_{2}.6_{2}.6_{2}
3.6.4.6_{2}.4.8
3.12.4.8.4.8

#MMJT_TO_anneal_parms 57 31.756616470 8.878202439 0.518415952 0.134047632 0.173452853 0.476416745 0.190101947 0.329019544 0.428644274 0.057102526 0.329031340 0.383989962 0.112111185 0.177858310 0.287395324 0.053903342 0.334795625 0.207685700 0.055044829 0.502320032 0.118418631 0.150635668 0.194330856 0.509982813 0.178703567 0.217832443 0.485548154 0.088329288 0.282489896 0.480571843 0.174495915 0.247802587 0.324183852 0.420267122 0.160282951 0.273622206 0.421569757 0.070388480 0.411517924 0.318797699 0.396216711 0.069250810 0.214576962 0.391815530 0.124864041 0.327959841 0.094428372 0.223487879 0.311080187 0.058069147 0.268886335 0.267098903 0.241024108 0.062529891 0.352454213 0.161223276 0.094814719 0.004771328
# Graph Descriptor
# 191
# 6
# 0 0 0 0 0 15 
# 17
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 47 1
# 1 0 3
# 2 34 2
# 2 49 2
# 2 0 3
# 3 33 3
# 3 0 4
# 4 34 4
# 4 49 4
# 4 0 5
# 5 12 5
# 5 24 5