Viewer

194_6_109675695 Dupes Run TOTOPOL

Structure Data

Name

194_6_109675695

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

19.864

UC volume (Å³)

7249.453

avg. TD₁₀

884

Lattice Parameters

23.985

14.551

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 54 81 110 144 183 227 282 343 410 487 555
VS T1	4.6.4.7_{2}.5.8_{3}
CS T2	1 4 10 20 34 52 76 109 149 192 237 284 337 401 472 547
VS T2	4.4.5.6.8.10
CS T3	1 4 10 22 39 59 82 109 145 189 240 298 358 421 490 564
VS T3	4.6.4.8.6.7_{2}
CS T4	1 4 10 21 35 55 84 115 150 195 238 284 350 411 471 553
VS T4	4.4.5.6_{2}.6_{2}.10
CS T5	1 4 10 20 35 55 83 118 150 185 236 291 348 415 479 540
VS T5	4.4.5.8_{2}.7.8_{2}
CS T6	1 4 9 17 30 48 72 105 144 185 228 275 333 402 470 539
VS T6	4.4.4.5.6.8

Topological Spheres data

D_i	D_f	D_sf
5.61	2.60	2.18

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109675695_bgbmin.cif
# energy = 0.265734
#FD = 19.86 T-atoms/1000 Angstroms^3

_cell_length_a           23.9849
_cell_length_b           23.9849
_cell_length_c           14.5512
_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 0.12964 0.13041 0.10731
O O_11_1 0.11524 0.11524 0.00000
O O_11_2 0.06308 0.12616 0.14969
O O_11_3 0.14281 0.07141 0.14570
O O_12_1 0.19401 0.20852 0.11267
Si Si2 0.24625 0.28705 0.14478
O O_22_1 0.22965 0.29238 0.25000
O O_23_1 0.24454 0.34803 0.08989
O O_24_1 0.32217 0.30699 0.13822
Si Si3 0.27268 0.42246 0.14478
O O_33_1 0.30183 0.42850 0.25000
O O_33_2 0.20487 0.40973 0.16543
O O_35_1 0.30224 0.49303 0.08897
Si Si4 0.37879 0.38449 0.14416
O O_44_1 0.39854 0.40785 0.25000
O O_46_1 0.36238 0.43031 0.08587
O O_46_2 0.44110 0.39931 0.08955
Si Si5 0.54234 0.32877 0.00000
O O_55_1 0.61696 0.38304 -0.02811
O O_55_2 0.53908 0.26954 0.05837
O O_56_1 0.51235 0.36450 0.05143
Si Si6 0.39876 0.47807 0.00000
O O_66_1 0.46976 0.53024 0.03139

_iza_sc_Energy_eV_TO2 = 0.265734

_iza_sc_FrameworkDensity = 19.863627

_iza_sc_avgTD10 = 883.333

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 59 82 109 145 189 240 298 358 421 490 564 
1 4 10 20 34 54 81 110 144 183 227 282 343 410 487 555 
1 4 9 17 30 48 72 105 144 185 228 275 333 402 470 539 
1 4 10 20 35 55 83 118 150 185 236 291 348 415 479 540 
1 4 10 20 34 52 76 109 149 192 237 284 337 401 472 547 
1 4 10 21 35 55 84 115 150 195 238 284 350 411 471 553

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.7_{2}
4.6.4.7_{2}.5.8_{3}
4.4.4.5.6.8
4.4.5.8_{2}.7.8_{2}
4.4.5.6.8.10
4.4.5.6_{2}.6_{2}.10

#MMJT_TO_anneal_parms 60 23.984856648 14.551207897 0.129644397 0.130407387 0.107308903 0.246247066 0.287047928 0.144780753 0.272683032 0.422460058 0.144783322 0.378794233 0.384485187 0.144157895 0.542344246 0.328768216 0.000000121 0.398763731 0.478069303 0.000004225 0.115242156 0.126160446 0.149692901 0.071405058 0.145704014 0.194009943 0.208523740 0.112669588 0.229653404 0.292382113 0.244541094 0.348025442 0.089891728 0.322168699 0.306993030 0.138217742 0.301829039 0.428499252 0.409730219 0.165426184 0.302237984 0.493026871 0.088965772 0.398540926 0.407848161 0.362383766 0.430306085 0.085870399 0.441101453 0.399312195 0.089550205 0.383040691 -0.028112696 0.269539036 0.058367101 0.512354920 0.364497247 0.051430697 0.530243670 0.031385381 0.265734083
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 35 2
# 2 7 4
# 3 26 3
# 3 0 5
# 3 7 5
# 4 34 4
# 4 37 4
# 4 7 5
# 5 34 5