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194_6_100705968 Dupes Run TOTOPOL

Structure Data

Name

194_6_100705968

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

19.344

UC volume (Å³)

7444.302

avg. TD₁₀

832

Lattice Parameters

24.631

14.168

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 45 64 92 126 167 216 270 330 396 466 533
VS T1	4.6.4.6.6.10_{4}
CS T2	1 4 10 20 38 60 88 121 154 196 243 289 350 416 474 549
VS T2	4.6.4.8.5_{2}.8
CS T3	1 4 11 22 37 55 76 100 133 180 230 282 346 409 467 536
VS T3	4.8_{4}.6.6.6.8_{2}
CS T4	1 4 10 20 36 56 81 110 141 182 239 302 357 410 477 542
VS T4	4.4.5.8.5_{3}.6
CS T5	1 4 10 21 38 59 85 116 150 189 236 285 338 402 474 541
VS T5	4.6.4.8_{2}.5.8
CS T6	1 4 8 13 23 40 58 75 99 135 182 236 294 357 425 495
VS T6	4.4.4.4.6.10_{4}

Topological Spheres data

D_i	D_f	D_sf
11.18	10.16	2.21

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100705968_bgbmin.cif
# energy = 0.292615
#FD = 19.34 T-atoms/1000 Angstroms^3

_cell_length_a           24.6315
_cell_length_b           24.6315
_cell_length_c           14.1681
_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 0.47208 0.40525 0.03206
O O_11_1 0.44989 0.44989 0.00000
O O_11_2 0.54376 0.45624 0.07444
O O_12_1 0.41103 0.35912 0.10652
O O_13_1 0.46984 0.37740 -0.07345
Si Si2 0.33760 0.29836 0.13375
O O_22_1 0.33483 0.28413 0.25000
O O_24_1 0.27265 0.30569 0.10250
O O_24_2 0.33290 0.24055 0.06895
Si Si3 0.31787 0.46015 0.13380
O O_33_1 0.32370 0.45425 0.25000
O O_34_1 0.25736 0.40191 0.08740
O O_35_1 0.52075 0.31376 -0.10499
Si Si4 0.22811 0.33245 0.04600
O O_44_1 0.15005 0.30011 0.06643
Si Si5 0.55113 0.33185 0.00000
O O_55_1 0.59692 0.40308 -0.01730
O O_55_2 0.58912 0.29456 0.01686
O O_56_1 0.50052 0.32571 0.07302
Si Si6 0.53763 0.33306 0.16336
O O_66_1 0.50211 0.34348 0.25000
O O_66_2 0.61094 0.38906 0.15782
O O_66_3 0.53106 0.26553 0.16623

_iza_sc_Energy_eV_TO2 = 0.292615

_iza_sc_FrameworkDensity = 19.343641

_iza_sc_avgTD10 = 831.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 36 56 81 110 141 182 239 302 357 410 477 542 
1 4 10 20 38 60 88 121 154 196 243 289 350 416 474 549 
1 4 11 22 37 55 76 100 133 180 230 282 346 409 467 536 
1 4 10 21 38 59 85 116 150 189 236 285 338 402 474 541 
1 4 10 20 32 45 64 92 126 167 216 270 330 396 466 533 
1 4 8 13 23 40 58 75 99 135 182 236 294 357 425 495

loop_
_iza_sc_VertexSymbols
4.4.5.8.5_{3}.6
4.6.4.8.5_{2}.8
4.8_{4}.6.6.6.8_{2}
4.6.4.8_{2}.5.8
4.6.4.6.6.10_{4}
4.4.4.4.6.10_{4}

#MMJT_TO_anneal_parms 60 24.631495857 14.168114756 0.472075399 0.405250385 0.032061077 0.337602417 0.298363299 0.133751945 0.317868537 0.460152588 0.133802676 0.228113571 0.332447509 0.046002919 0.551126631 0.331848472 0.000000099 0.537625797 0.333061788 0.163359859 0.449893774 0.456236532 0.074440340 0.411025266 0.359117688 0.106518047 0.469835758 0.377399363 -0.073451899 0.334827788 0.284130577 0.272649721 0.305688773 0.102495963 0.332895009 0.240549686 0.068954324 0.323704073 0.454251648 0.257362245 0.401914334 0.087401121 0.520752067 0.313762292 -0.104992648 0.300108353 0.066425639 0.403077523 -0.017297737 0.294560654 0.016862834 0.500516431 0.325707904 0.073024791 0.502107009 0.343475664 0.389057554 0.157820367 0.265528105 0.166232905 0.292615225
# 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 3
# 2 26 2
# 2 0 3
# 2 7 4
# 3 35 3
# 4 34 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5