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194_6_97994751 Dupes Run TOTOPOL

Structure Data

Name

194_6_97994751

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.19

FD (T/1000 Å³)

17.328

UC volume (Å³)

8310.341

avg. TD₁₀

702

Lattice Parameters

25.899

14.306

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 27 41 58 81 106 132 168 216 266 315 371 441
VS T1	4.4.4.8.4_{2}.6
CS T2	1 4 9 17 29 46 67 90 115 145 183 225 271 329 394 463
VS T2	4.6.4.6.4_{2}.6
CS T3	1 4 11 23 37 51 66 86 115 155 205 260 316 369 415 458
VS T3	4.6.6.6_{2}.8.8
CS T4	1 4 9 16 27 45 68 94 121 145 173 218 281 349 408 459
VS T4	4.6.4.6_{2}.4.24_{13}
CS T5	1 4 10 20 32 47 65 85 112 145 183 228 278 337 406 468
VS T5	4_{2}.8_{3}.6.6_{2}.6.8_{2}
CS T6	1 4 8 15 29 49 71 91 111 139 179 231 294 361 421 471
VS T6	4.4.4.6_{2}.4.8

Topological Spheres data

D_i	D_f	D_sf
12.22	11.71	2.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_97994751_bgbmin.cif
# energy = 0.194040
#FD = 17.33 T-atoms/1000 Angstroms^3

_cell_length_a           25.8993
_cell_length_b           25.8993
_cell_length_c           14.3058
_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 0.41575 0.47915 0.03779
O O_11_1 0.45239 0.45239 0.00000
O O_11_2 0.45965 0.54035 0.09323
O O_12_1 0.36820 0.42541 0.10496
O O_13_1 0.39745 0.49086 -0.06398
Si Si2 0.34002 0.35240 0.10449
O O_22_1 0.33172 0.33172 0.00000
O O_23_1 0.38582 0.32866 0.14915
O O_24_1 0.26980 0.31981 0.14024
Si Si3 0.46017 0.35098 0.14690
O O_33_1 0.48894 0.37774 0.25000
O O_35_1 0.48332 0.30552 0.10984
Si Si4 0.23138 0.35581 0.14454
O O_44_1 0.23555 0.37345 0.25000
O O_44_2 0.15993 0.31987 0.11521
O O_46_1 0.26513 0.42002 0.09511
Si Si5 0.54624 0.33372 0.03953
O O_55_1 0.60331 0.39669 0.07931
O O_55_2 0.56628 0.28314 0.03338
O O_56_1 0.53169 0.34710 -0.06701
Si Si6 0.30084 0.48637 0.14481
O O_66_1 0.32914 0.48742 0.25000
O O_66_2 0.25467 0.50933 0.15876

_iza_sc_Energy_eV_TO2 = 0.194040

_iza_sc_FrameworkDensity = 17.327761

_iza_sc_avgTD10 = 700.833

loop_
_iza_sc_CoordinationSequence
1 4 8 15 27 41 58 81 106 132 168 216 266 315 371 441 
1 4 9 17 29 46 67 90 115 145 183 225 271 329 394 463 
1 4 10 20 32 47 65 85 112 145 183 228 278 337 406 468 
1 4 9 16 27 45 68 94 121 145 173 218 281 349 408 459 
1 4 11 23 37 51 66 86 115 155 205 260 316 369 415 458 
1 4 8 15 29 49 71 91 111 139 179 231 294 361 421 471

loop_
_iza_sc_VertexSymbols
4.4.4.8.4_{2}.6
4.6.4.6.4_{2}.6
4_{2}.8_{3}.6.6_{2}.6.8_{2}
4.6.4.6_{2}.4.24_{13}
4.6.6.6_{2}.8.8
4.4.4.6_{2}.4.8

#MMJT_TO_anneal_parms 59 25.899291443 14.305849077 0.415747644 0.479145982 0.037789081 0.340023150 0.352398257 0.104487087 0.460173263 0.350982035 0.146902417 0.231384367 0.355808614 0.144536974 0.546235208 0.333721687 0.039531566 0.300840249 0.486371075 0.144807452 0.452387127 0.540349387 0.093230891 0.368202631 0.425411518 0.104961688 0.397445965 0.490858477 -0.063982862 0.331722487 0.385824346 0.328663204 0.149145574 0.269800313 0.319809198 0.140244407 0.488937177 0.377743768 0.483317018 0.305517118 0.109835740 0.235550775 0.373448420 0.319865281 0.115205669 0.265128244 0.420016742 0.095106410 0.396685796 0.079310351 0.283139786 0.033379675 0.531686681 0.347102708 -0.067007980 0.329141333 0.487416604 0.509330746 0.158759217 0.194039667
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 7 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 0 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 34 4
# 4 37 4
# 4 7 5
# 5 26 5
# 5 35 5