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194_6_100486943 Dupes Run TOTOPOL

Structure Data

Name

194_6_100486943

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.55

FD (T/1000 Å³)

18.329

UC volume (Å³)

7856.177

avg. TD₁₀

672

Lattice Parameters

23.802

16.012

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 29 47 66 90 121 158 200 245 296 360 434 506
VS T1	4.4.4.8.4.10_{2}
CS T2	1 4 9 17 28 44 68 92 112 142 187 237 286 337 400 478
VS T2	4.6.4.8.4.8
CS T3	1 4 8 13 21 34 53 76 100 124 152 193 250 315 376 428
VS T3	4.4.4.6.4.10_{4}
CS T4	1 4 9 17 29 43 57 77 109 144 173 207 257 319 385 447
VS T4	4.6.4.6.4.12_{5}
CS T5	1 4 9 17 29 46 66 89 119 148 180 233 296 353 407 467
VS T5	4.6.4.8.4.12_{7}
CS T6	1 4 9 16 25 39 58 77 99 130 170 213 251 292 353 430
VS T6	4.6.4.6.4.10_{4}

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_100486943_bgbmin.cif
# energy = 0.550134
#FD = 18.33 T-atoms/1000 Angstroms^3

_cell_length_a           23.8020
_cell_length_b           23.8020
_cell_length_c           16.0123
_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 0.47016 0.40690 0.05363
O O_11_1 0.44057 0.44057 0.00000
O O_11_2 0.54505 0.45495 0.05082
O O_12_1 0.44271 0.41410 0.14878
O O_13_1 0.45903 0.33829 0.00833
Si Si2 0.36486 0.38319 0.15555
O O_22_1 0.34337 0.35212 0.25000
O O_23_1 0.33649 0.43853 0.14690
O O_24_1 0.33251 0.34887 -0.07603
Si Si3 0.28705 0.43248 0.07000
O O_33_1 0.22714 0.45429 0.07945
O O_34_1 0.25113 0.35750 0.06508
Si Si4 0.27520 0.32346 0.00001
O O_44_1 0.24515 0.24515 0.00000
O O_45_1 0.24307 0.34129 -0.07879
Si Si5 0.39159 0.25968 0.15959
O O_55_1 0.35759 0.25296 0.25000
O O_55_2 0.40597 0.20299 0.15682
O O_56_1 0.46741 0.32202 0.16114
Si Si6 0.54150 0.33182 0.15421
O O_66_1 0.56057 0.33299 0.25000
O O_66_2 0.60027 0.39973 0.11702
O O_66_3 0.53954 0.26977 0.10979

_iza_sc_Energy_eV_TO2 = 0.550134

_iza_sc_FrameworkDensity = 18.329443

_iza_sc_avgTD10 = 671.333

loop_
_iza_sc_CoordinationSequence
1 4 8 15 29 47 66 90 121 158 200 245 296 360 434 506 
1 4 9 17 28 44 68 92 112 142 187 237 286 337 400 478 
1 4 9 17 29 46 66 89 119 148 180 233 296 353 407 467 
1 4 9 17 29 43 57 77 109 144 173 207 257 319 385 447 
1 4 9 16 25 39 58 77 99 130 170 213 251 292 353 430 
1 4 8 13 21 34 53 76 100 124 152 193 250 315 376 428

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.10_{2}
4.6.4.8.4.8
4.6.4.8.4.12_{7}
4.6.4.6.4.12_{5}
4.6.4.6.4.10_{4}
4.4.4.6.4.10_{4}

#MMJT_TO_anneal_parms 59 23.802035623 16.012324963 0.470160226 0.406904092 0.053626838 0.364861030 0.383185424 0.155550300 0.287050060 0.432483883 0.070000649 0.275203697 0.323456680 0.000011574 0.391585262 0.259681502 0.159592450 0.541498285 0.331820213 0.154207763 0.440573961 0.454954586 0.050820820 0.442713044 0.414099108 0.148776432 0.459028035 0.338288671 0.008326911 0.343368471 0.352124995 0.336492569 0.438527661 0.146904597 0.332505153 0.348873947 -0.076030063 0.454288805 0.079452356 0.251132620 0.357498637 0.065078997 0.245152714 0.243074053 0.341292941 -0.078793341 0.357586729 0.252960377 0.202986641 0.156822067 0.467413171 0.322024704 0.161144688 0.560573673 0.332994928 0.399728268 0.117021781 0.269771292 0.109789751 0.550133608
# 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 2
# 1 7 3
# 2 35 2
# 2 0 3
# 3 7 3
# 3 7 4
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5