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194_6_100596426 Dupes Run TOTOPOL

Structure Data

Name

194_6_100596426

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

16.020

UC volume (Å³)

8989.054

avg. TD₁₀

588

Lattice Parameters

30.508

11.152

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 20 28 38 54 78 109 141 164 179 200 236 290 361
VS T1	4.5_{2}.5.8.5.8
CS T2	1 4 9 15 23 36 50 66 90 119 146 171 197 227 265 319
VS T2	4.4.4.6.5.0
CS T3	1 4 10 19 30 42 56 76 98 121 153 186 210 238 281 331
VS T3	4.5.4.8.5_{2}.8
CS T4	1 4 9 17 29 45 60 71 87 113 144 179 218 251 274 303
VS T4	4.4.4.8.0.0
CS T5	1 4 10 16 25 37 49 68 95 126 154 176 198 225 270 332
VS T5	4.5.4.5_{2}.6.8
CS T6	1 4 9 15 23 37 51 67 86 108 139 171 201 233 269 309
VS T6	4.4.4.5.5.0

Topological Spheres data

D_i	D_f	D_sf
16.60	16.19	3.21

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100596426_bgbmin.cif
# energy = 0.215740
#FD = 16.02 T-atoms/1000 Angstroms^3

_cell_length_a           30.5077
_cell_length_b           30.5077
_cell_length_c           11.1523
_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 0.42675 0.48546 0.02667
O O_11_1 0.45946 0.45946 0.00000
O O_11_2 0.46184 0.53816 0.09989
O O_12_1 0.38487 0.44211 0.10302
O O_13_1 0.40163 0.49580 -0.09165
Si Si2 0.36377 0.38161 0.12943
O O_22_1 0.39010 0.38661 0.25000
O O_24_1 0.38169 0.34364 0.07243
O O_25_1 0.30489 0.35372 0.13869
Si Si3 0.49604 0.34892 0.11762
O O_33_1 0.52273 0.35234 0.25000
O O_34_1 0.43839 0.30395 0.12767
O O_36_1 0.33501 0.52003 0.00074
Si Si4 0.38062 0.29040 0.11581
O O_44_1 0.35457 0.27238 0.25000
O O_45_1 0.24537 0.35451 -0.00970
Si Si5 0.26550 0.37307 0.12839
O O_55_1 0.22857 0.35098 0.25000
O O_56_1 0.29244 0.43474 0.12759
Si Si6 0.29812 0.49069 0.11816
O O_66_1 0.32004 0.51844 0.25000
O O_66_2 0.24231 0.48463 0.09635

_iza_sc_Energy_eV_TO2 = 0.215740

_iza_sc_FrameworkDensity = 16.019534

_iza_sc_avgTD10 = 587.000

loop_
_iza_sc_CoordinationSequence
1 4 11 20 28 38 54 78 109 141 164 179 200 236 290 361 
1 4 10 16 25 37 49 68 95 126 154 176 198 225 270 332 
1 4 10 19 30 42 56 76 98 121 153 186 210 238 281 331 
1 4 9 15 23 36 50 66 90 119 146 171 197 227 265 319 
1 4 9 15 23 37 51 67 86 108 139 171 201 233 269 309 
1 4 9 17 29 45 60 71 87 113 144 179 218 251 274 303

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8
4.5.4.5_{2}.6.8
4.5.4.8.5_{2}.8
4.4.4.6.5.0
4.4.4.5.5.0
4.4.4.8.0.0

#MMJT_TO_anneal_parms 59 30.507708385 11.152257871 0.426754604 0.485460707 0.026668563 0.363765488 0.381610898 0.129432830 0.496041593 0.348918799 0.117615139 0.380621064 0.290396058 0.115810250 0.265497602 0.373071201 0.128388620 0.298118118 0.490686103 0.118161780 0.459462946 0.538157503 0.099892048 0.384867933 0.442112428 0.103024796 0.401633240 0.495795900 -0.091649149 0.390103472 0.386609487 0.381686317 0.343642304 0.072427362 0.304892663 0.353718241 0.138687958 0.522734317 0.352341563 0.438392258 0.303951511 0.127665715 0.335007697 0.520025837 0.000735863 0.354573377 0.272376858 0.245372089 0.354514797 -0.009703798 0.228566620 0.350983904 0.292444409 0.434742192 0.127588899 0.320036867 0.518439491 0.484625588 0.096353366 0.215739503
# 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 26 2
# 2 0 3
# 2 7 5
# 3 26 3
# 3 7 4
# 4 26 4
# 4 0 5
# 5 26 5
# 5 35 5