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194_6_100550851 Dupes Run TOTOPOL

Structure Data

Name

194_6_100550851

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.55

FD (T/1000 Å³)

16.679

UC volume (Å³)

8633.759

avg. TD₁₀

818

Lattice Parameters

21.844

20.893

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 16 28 53 81 100 124 170 224 269 312 361 417 481
VS T1	4.5_{2}.4.6.5_{2}.12_{2}
CS T2	1 4 11 16 30 54 80 97 119 166 224 273 309 348 406 474
VS T2	4.5.5.5.5.5_{2}
CS T3	1 4 12 24 37 50 70 104 145 185 217 251 300 366 442 508
VS T3	5_{3}.6.6.6.6.6
CS T4	1 4 10 18 32 49 74 107 136 171 215 264 314 366 421 490
VS T4	4.5.4.6.5.12
CS T5	1 4 10 17 30 52 74 97 125 162 209 262 313 350 391 471
VS T5	4.5_{2}.4.6.5.6
CS T6	1 4 12 23 34 51 76 105 134 176 225 263 301 356 430 502
VS T6	5.8_{2}.5.8_{4}.5_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100550851_bgbmin.cif
# energy = 0.554037
#FD = 16.68 T-atoms/1000 Angstroms^3

_cell_length_a           21.8440
_cell_length_b           21.8440
_cell_length_c           20.8932
_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 0.45177 0.42121 0.07331
O O_11_1 0.44519 0.44519 0.00000
O O_11_2 0.52973 0.47027 0.10111
O O_12_1 0.39366 0.41470 0.12635
O O_13_1 0.34368 0.43969 -0.06332
Si Si2 0.33033 0.39884 0.17738
O O_22_1 0.35999 0.40540 0.25000
O O_24_1 0.31241 0.46523 0.16893
O O_25_1 0.26049 0.31319 0.16859
Si Si3 0.30804 0.39381 0.00000
O O_33_1 0.33637 0.33637 0.00000
O O_34_1 0.32632 0.45678 0.05155
O O_36_1 0.23109 0.35028 -0.02721
Si Si4 0.33085 0.51483 0.10326
O O_44_1 0.41071 0.58929 0.10552
O O_44_2 0.26590 0.53179 0.09056
Si Si5 0.20330 0.25517 0.11408
O O_55_1 0.11612 0.23224 0.12295
O O_56_1 0.22892 0.30619 0.06631
O O_56_2 0.23101 0.21582 0.06112
Si Si6 0.19753 0.27277 0.00000
O O_66_1 0.11523 0.23046 0.00098

_iza_sc_Energy_eV_TO2 = 0.554037

_iza_sc_FrameworkDensity = 16.678694

_iza_sc_avgTD10 = 816.833

loop_
_iza_sc_CoordinationSequence
1 4 10 17 30 52 74 97 125 162 209 262 313 350 391 471 
1 4 12 23 34 51 76 105 134 176 225 263 301 356 430 502 
1 4 11 16 30 54 80 97 119 166 224 273 309 348 406 474 
1 4 12 24 37 50 70 104 145 185 217 251 300 366 442 508 
1 4 10 18 32 49 74 107 136 171 215 264 314 366 421 490 
1 4 10 16 28 53 81 100 124 170 224 269 312 361 417 481

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.6.5.6
5.8_{2}.5.8_{4}.5_{2}.8_{2}
4.5.5.5.5.5_{2}
5_{3}.6.6.6.6.6
4.5.4.6.5.12
4.5_{2}.4.6.5_{2}.12_{2}

#MMJT_TO_anneal_parms 58 21.843994248 20.893236553 0.451774199 0.421205325 0.073312383 0.330326510 0.398844538 0.177379909 0.308041707 0.393813323 0.000001976 0.330849248 0.514826892 0.103256548 0.203300966 0.255171495 0.114083593 0.197525743 0.272772961 0.000004614 0.445189786 0.470270755 0.101111037 0.393657222 0.414696908 0.126348908 0.343682387 0.439693783 -0.063315603 0.359988769 0.405404463 0.312405900 0.465230012 0.168934944 0.260489609 0.313188871 0.168594642 0.336370455 0.326318517 0.456776438 0.051553944 0.231094205 0.350275062 -0.027213400 0.589292692 0.105519926 0.531791410 0.090563362 0.232235712 0.122948463 0.228917276 0.306194661 0.066307411 0.231011307 0.215819717 0.061122559 0.230458639 0.000976444 0.554036975
# 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 0 5
# 3 34 3
# 3 35 3
# 4 35 4
# 4 0 5
# 4 7 5
# 5 35 5