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194_6_100385647 Dupes Run TOTOPOL

Structure Data

Name

194_6_100385647

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

19.613

UC volume (Å³)

7342.028

avg. TD₁₀

701

Lattice Parameters

22.198

17.204

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 70 89 114 154 203 253 304 357 412 463
VS T1	4.4.6.6.12.12_{2}
CS T2	1 4 10 18 25 37 59 84 113 149 184 219 263 317 382 450
VS T2	4.6.4.8_{2}.6_{2}.8_{2}
CS T3	1 4 9 16 26 40 58 84 119 151 173 196 234 294 371 450
VS T3	4.4.4.8_{4}.6_{2}.6_{4}
CS T4	1 4 9 17 30 47 66 89 118 152 184 217 270 340 406 464
VS T4	4.4.4.6.6.6_{4}
CS T5	1 4 10 20 33 48 65 89 122 157 196 244 300 363 420 461
VS T5	4.8_{2}.4.8_{2}.6.6_{2}
CS T6	1 4 8 13 22 35 51 75 108 141 167 192 228 281 349 425
VS T6	4.4.4.6_{2}.4.6_{3}

Topological Spheres data

D_i	D_f	D_sf
8.54	7.09	1.25

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100385647_bgbmin.cif
# energy = 0.274300
#FD = 19.61 T-atoms/1000 Angstroms^3

_cell_length_a           22.1984
_cell_length_b           22.1984
_cell_length_c           17.2045
_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 0.45860 0.42235 0.08422
O O_11_1 0.44346 0.44346 0.00000
O O_11_2 0.51093 0.48907 0.13380
O O_12_1 0.39145 0.37640 0.13842
O O_13_1 0.49749 0.38220 0.06075
Si Si2 0.36021 0.42416 0.16458
O O_22_1 0.38912 0.45528 0.25000
O O_23_1 0.39114 0.48847 0.10228
O O_24_1 0.27527 0.37627 0.16729
Si Si3 0.36605 0.51175 0.02652
O O_33_1 0.40024 0.59976 0.03353
O O_35_1 0.28649 0.44255 0.02681
Si Si4 0.21518 0.29773 0.14101
O O_44_1 0.13957 0.27914 0.17481
O O_45_1 0.20941 0.29876 0.04961
O O_46_1 0.23551 0.23841 0.16426
Si Si5 0.27114 0.35661 0.00000
O O_55_1 0.33239 0.33239 0.00000
O O_56_1 0.34468 0.24300 0.09036
Si Si6 0.29224 0.21147 0.16551
O O_66_1 0.33251 0.23447 0.25000
O O_66_2 0.25318 0.12659 0.16004

_iza_sc_Energy_eV_TO2 = 0.274300

_iza_sc_FrameworkDensity = 19.613014

_iza_sc_avgTD10 = 700.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 35 51 75 108 141 167 192 228 281 349 425 
1 4 10 18 25 37 59 84 113 149 184 219 263 317 382 450 
1 4 9 16 26 40 58 84 119 151 173 196 234 294 371 450 
1 4 10 20 33 48 65 89 122 157 196 244 300 363 420 461 
1 4 9 17 30 47 66 89 118 152 184 217 270 340 406 464 
1 4 10 20 33 50 70 89 114 154 203 253 304 357 412 463

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.6_{3}
4.6.4.8_{2}.6_{2}.8_{2}
4.4.4.8_{4}.6_{2}.6_{4}
4.8_{2}.4.8_{2}.6.6_{2}
4.4.4.6.6.6_{4}
4.4.6.6.12.12_{2}

#MMJT_TO_anneal_parms 58 22.198437259 17.204526165 0.458601383 0.422354238 0.084215106 0.360213900 0.424162324 0.164583710 0.366048383 0.511753634 0.026518825 0.215184380 0.297726006 0.141006320 0.271140138 0.356609876 0.000000018 0.292239396 0.211466069 0.165514102 0.443456652 0.489072362 0.133796097 0.391447405 0.376396757 0.138423624 0.497492376 0.382201637 0.060752410 0.389122903 0.455281045 0.391135273 0.488466145 0.102276559 0.275265618 0.376267235 0.167285089 0.599761308 0.033534125 0.286487910 0.442546940 0.026809618 0.279143276 0.174814629 0.209410492 0.298764378 0.049612400 0.235507768 0.238412448 0.164260946 0.332386303 0.344683895 0.242995714 0.090361699 0.332512290 0.234468408 0.126590921 0.160042905 0.274299756
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 35 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 7 5
# 5 26 5
# 5 37 5