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194_6_105705505 Dupes Run TOTOPOL

Structure Data

Name

194_6_105705505

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.39

FD (T/1000 Å³)

20.080

UC volume (Å³)

7171.433

avg. TD₁₀

782

Lattice Parameters

21.244

18.348

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 45 66 92 122 160 206 250 292 346 418 499
VS T1	4.6.4.6_{3}.6.8_{2}
CS T2	1 4 10 20 33 50 73 101 133 169 211 262 319 378 446 527
VS T2	4.6.4.6_{3}.6.8
CS T3	1 4 10 20 33 49 69 95 130 171 212 257 313 375 436 503
VS T3	4.6.4.6_{2}.6.12
CS T4	1 4 9 18 32 52 77 103 135 178 227 275 325 384 447 513
VS T4	4.4.4.8_{4}.6_{2}.8_{2}
CS T5	1 4 9 16 25 37 55 83 120 158 190 218 250 293 355 439
VS T5	4.6.4.6.4.6
CS T6	1 4 10 19 32 53 77 99 126 164 213 266 319 381 450 516
VS T6	4.6_{2}.4.8.6.6_{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_105705505_bgbmin.cif
# energy = 0.386156
#FD = 20.08 T-atoms/1000 Angstroms^3

_cell_length_a           21.2444
_cell_length_b           21.2444
_cell_length_c           18.3479
_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 0.47121 0.38794 0.00000
O O_11_1 0.42441 0.42441 0.00000
O O_11_2 0.55691 0.44309 0.02778
O O_12_1 0.42225 0.30068 0.02070
O O_13_1 0.39272 0.46498 0.09056
Si Si2 0.24268 0.33520 0.00000
O O_22_1 0.28558 0.28558 0.00000
O O_22_2 0.15916 0.31833 0.03354
O O_24_1 0.29285 0.21029 0.07618
Si Si3 0.34106 0.42403 0.16246
O O_33_1 0.37332 0.43975 0.25000
O O_35_1 0.29219 0.33834 0.14520
O O_36_1 0.28997 0.45565 0.15307
Si Si4 0.20299 0.16811 0.07749
O O_44_1 0.16456 0.16456 0.00000
O O_44_2 0.17222 0.08611 0.10787
O O_45_1 0.17515 0.20993 0.12605
Si Si5 0.21097 0.28093 0.17267
O O_55_1 0.21963 0.25363 0.25000
O O_55_2 0.15780 0.31560 0.17708
Si Si6 0.33094 0.54112 0.16484
O O_66_1 0.33318 0.54992 0.25000
O O_66_2 0.41284 0.58716 0.13652
O O_66_3 0.28765 0.57530 0.12674

_iza_sc_Energy_eV_TO2 = 0.386156

_iza_sc_FrameworkDensity = 20.079704

_iza_sc_avgTD10 = 781.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 49 69 95 130 171 212 257 313 375 436 503 
1 4 9 18 32 52 77 103 135 178 227 275 325 384 447 513 
1 4 10 19 30 45 66 92 122 160 206 250 292 346 418 499 
1 4 10 19 32 53 77 99 126 164 213 266 319 381 450 516 
1 4 10 20 33 50 73 101 133 169 211 262 319 378 446 527 
1 4 9 16 25 37 55 83 120 158 190 218 250 293 355 439

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.12
4.4.4.8_{4}.6_{2}.8_{2}
4.6.4.6_{3}.6.8_{2}
4.6_{2}.4.8.6.6_{2}
4.6.4.6_{3}.6.8
4.6.4.6.4.6

#MMJT_TO_anneal_parms 59 21.244366492 18.347926277 0.471209571 0.387937332 0.000000042 0.242680566 0.335204384 0.000003177 0.341058152 0.424028888 0.162459435 0.202991807 0.168114926 0.077493696 0.210969615 0.280930987 0.172667421 0.330935221 0.541122229 0.164843198 0.424407677 0.443089205 0.027783892 0.422253458 0.300681650 0.020702526 0.392721080 0.464976366 0.090560176 0.285582958 0.318329042 0.033543697 0.292847275 0.210288460 0.076178486 0.373323495 0.439749600 0.292186719 0.338342582 0.145200141 0.289965781 0.455651563 0.153067640 0.164564052 0.086109060 0.107874703 0.175153339 0.209931738 0.126047923 0.219631075 0.253632020 0.315604774 0.177077511 0.333183969 0.549920272 0.587158798 0.136519819 0.575298961 0.126736243 0.386155640
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 0 4
# 2 0 5
# 3 7 3
# 3 37 3
# 3 0 4
# 4 26 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 35 5