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194_6_100553373 Dupes Run TOTOPOL

Structure Data

Name

194_6_100553373

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

15.734

UC volume (Å³)

9152.145

avg. TD₁₀

694

Lattice Parameters

23.113

19.783

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 13 25 41 66 86 105 144 181 211 262 324 369 417
VS T1	4.5.4.5_{3}.5.5_{2}
CS T2	1 4 9 16 29 49 66 87 116 144 171 201 252 321 380 421
VS T2	4.4.4.8.5.18_{84}
CS T3	1 4 11 18 28 44 60 83 119 155 192 241 284 323 375 428
VS T3	4.6.5_{2}.8.5_{3}.6
CS T4	1 4 9 15 24 40 59 83 113 146 183 227 269 314 365 410
VS T4	4.4.4.6.5_{2}.8
CS T5	1 4 10 16 23 37 59 81 106 146 196 248 300 337 359 404
VS T5	4.5.4.6.5.12_{5}
CS T6	1 4 10 20 31 41 63 95 118 149 187 218 267 320 369 434
VS T6	4.8.4.8.5_{2}.8

Topological Spheres data

D_i	D_f	D_sf
11.50	6.97	3.13

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100553373_bgbmin.cif
# energy = 0.216999
#FD = 15.73 T-atoms/1000 Angstroms^3

_cell_length_a           23.1129
_cell_length_b           23.1129
_cell_length_c           19.7826
_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 0.46668 0.40568 0.04791
O O_11_1 0.44681 0.44681 0.00000
O O_11_2 0.54662 0.45338 0.06642
O O_12_1 0.41439 0.38389 0.11538
O O_13_1 0.34455 0.44938 0.00559
Si Si2 0.35532 0.34813 0.17637
O O_22_1 0.38532 0.38083 0.25000
O O_24_1 0.28541 0.34658 0.16380
O O_25_1 0.32810 0.27116 0.17989
Si Si3 0.28865 0.37072 0.00034
O O_33_1 0.32460 0.32460 0.00000
O O_34_1 0.22724 0.33798 0.05409
O O_35_1 0.25890 0.37876 -0.07007
Si Si4 0.21214 0.30183 0.12723
O O_44_1 0.15806 0.31612 0.16485
O O_46_1 0.17824 0.21516 0.12430
Si Si5 0.32356 0.22069 0.12469
O O_55_1 0.33567 0.16783 0.16339
O O_56_1 0.25910 0.18711 0.07811
Si Si6 0.18262 0.15602 0.07717
O O_66_1 0.15689 0.15689 0.00000
O O_66_2 0.15373 0.07686 0.10473

_iza_sc_Energy_eV_TO2 = 0.216999

_iza_sc_FrameworkDensity = 15.734000

_iza_sc_avgTD10 = 693.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 29 49 66 87 116 144 171 201 252 321 380 421 
1 4 10 20 31 41 63 95 118 149 187 218 267 320 369 434 
1 4 10 13 25 41 66 86 105 144 181 211 262 324 369 417 
1 4 11 18 28 44 60 83 119 155 192 241 284 323 375 428 
1 4 9 15 24 40 59 83 113 146 183 227 269 314 365 410 
1 4 10 16 23 37 59 81 106 146 196 248 300 337 359 404

loop_
_iza_sc_VertexSymbols
4.4.4.8.5.18_{84}
4.8.4.8.5_{2}.8
4.5.4.5_{3}.5.5_{2}
4.6.5_{2}.8.5_{3}.6
4.4.4.6.5_{2}.8
4.5.4.6.5.12_{5}

#MMJT_TO_anneal_parms 57 23.112940962 19.782550760 0.466682601 0.405677540 0.047905146 0.355322794 0.348126766 0.176374797 0.288645237 0.370721355 0.000340810 0.212142625 0.301826488 0.127227163 0.323564456 0.220694530 0.124688440 0.182623189 0.156022422 0.077171207 0.446808185 0.453376039 0.066421385 0.414392486 0.383891099 0.115376385 0.344547134 0.449381025 0.005591508 0.385319258 0.380826450 0.285412001 0.346575988 0.163799025 0.328099581 0.271161772 0.179891268 0.324595375 0.227244478 0.337984366 0.054085760 0.258897684 0.378762774 -0.070074151 0.316124264 0.164848107 0.178237805 0.215161385 0.124304346 0.167833646 0.163385402 0.259104191 0.187105204 0.078110688 0.156887389 0.076862848 0.104730908 0.216998517
# 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 3
# 1 0 4
# 2 7 2
# 2 0 3
# 2 7 4
# 3 35 3
# 3 0 5
# 4 37 4
# 4 0 5
# 5 7 5
# 5 37 5