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194_6_100182772 Dupes Run TOTOPOL

Structure Data

Name

194_6_100182772

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

19.758

UC volume (Å³)

7288.002

avg. TD₁₀

863

Lattice Parameters

22.208

17.064

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 51 76 107 145 190 242 302 362 408 447 510
VS T1	4.6.4.6_{2}.8.14_{3}
CS T2	1 4 9 16 27 45 68 95 130 174 224 277 335 401 468 526
VS T2	4.4.4.6.6.6
CS T3	1 4 9 16 26 42 67 100 138 181 231 287 342 389 430 478
VS T3	4.4.4.8.6.6
CS T4	1 4 9 18 32 51 77 109 147 190 230 271 325 389 458 528
VS T4	4.6.4.8.4.8
CS T5	1 4 10 21 37 58 84 114 152 198 243 287 338 402 481 558
VS T5	4.6_{2}.4.8.6.8
CS T6	1 4 10 21 39 63 89 117 147 181 224 272 325 395 479 564
VS T6	4.6.4.8.6.12

Topological Spheres data

D_i	D_f	D_sf
10.18	6.98	1.57

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100182772_bgbmin.cif
# energy = 0.235653
#FD = 19.76 T-atoms/1000 Angstroms^3

_cell_length_a           22.2077
_cell_length_b           22.2077
_cell_length_c           17.0636
_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 0.40092 0.46028 0.06269
O O_11_1 0.40497 0.40497 0.00000
O O_11_2 0.47926 0.52074 0.09110
O O_12_1 0.34292 0.42719 0.13757
O O_13_1 0.49703 0.36875 -0.01311
Si Si2 0.25682 0.37745 0.15821
O O_22_1 0.24846 0.34633 0.25000
O O_22_2 0.20737 0.41473 0.15292
O O_24_1 0.23121 0.32061 0.08644
Si Si3 0.54234 0.33292 0.00000
O O_33_1 0.61915 0.38085 -0.03682
O O_33_2 0.50717 0.25359 -0.03246
O O_35_1 0.54666 0.33241 0.08021
Si Si4 0.28678 0.21177 0.00262
O O_44_1 0.21651 0.21651 0.00000
O O_44_2 0.26397 0.13199 0.02078
O O_46_1 0.33481 0.26057 0.07980
Si Si5 0.52904 0.33362 0.15853
O O_55_1 0.59038 0.40962 0.17993
O O_55_2 0.53599 0.26799 0.18100
O O_56_1 0.45182 0.32351 0.16608
Si Si6 0.37317 0.25873 0.16552
O O_66_1 0.33617 0.26036 0.25000
O O_66_2 0.37812 0.18906 0.16475

_iza_sc_Energy_eV_TO2 = 0.235653

_iza_sc_FrameworkDensity = 19.758484

_iza_sc_avgTD10 = 862.167

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 51 76 107 145 190 242 302 362 408 447 510 
1 4 10 21 37 58 84 114 152 198 243 287 338 402 481 558 
1 4 9 16 27 45 68 95 130 174 224 277 335 401 468 526 
1 4 10 21 39 63 89 117 147 181 224 272 325 395 479 564 
1 4 9 16 26 42 67 100 138 181 231 287 342 389 430 478 
1 4 9 18 32 51 77 109 147 190 230 271 325 389 458 528

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.8.14_{3}
4.6_{2}.4.8.6.8
4.4.4.6.6.6
4.6.4.8.6.12
4.4.4.8.6.6
4.6.4.8.4.8

#MMJT_TO_anneal_parms 60 22.207678617 17.063648878 0.400924161 0.460277893 0.062692363 0.256822735 0.377448073 0.158212767 0.542340763 0.332915342 0.000000056 0.286776115 0.211765923 0.002623572 0.529041388 0.333618012 0.158530338 0.373167393 0.258732787 0.165522382 0.404970481 0.520736440 0.091095718 0.342921847 0.427190525 0.137573549 0.497025409 0.368748475 -0.013110695 0.248458100 0.346330519 0.414734726 0.152918443 0.231211689 0.320611211 0.086440966 0.380847164 -0.036820156 0.253586862 -0.032464085 0.546663859 0.332407907 0.080207934 0.216509120 0.131985474 0.020776314 0.334814402 0.260565923 0.079795890 0.409617054 0.179926178 0.267994979 0.180995722 0.451818182 0.323513081 0.166084092 0.336173606 0.260357949 0.189059939 0.164750719 0.235653206
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 34 2
# 2 37 2
# 2 0 4
# 3 7 3
# 3 37 3
# 3 0 5
# 4 34 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 37 5