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194_6_95041492 Dupes Run TOTOPOL

Structure Data

Name

194_6_95041492

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.83

FD (T/1000 Å³)

22.003

UC volume (Å³)

6544.389

avg. TD₁₀

1038

Lattice Parameters

16.948

26.308

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 50 73 111 161 216 268 318 379 462 565 675
VS T1	4.4.6.6.6.8_{2}
CS T2	1 4 11 24 43 73 115 162 208 253 311 391 483 570 645 729
VS T2	4.6.6.7_{2}.6.8
CS T3	1 4 10 21 34 51 78 111 149 192 243 307 385 469 556 649
VS T3	4.6.4.6.6.7
CS T4	1 4 10 24 47 71 97 134 184 245 309 372 445 538 644 743
VS T4	4.6.4.8_{3}.8_{2}.10
CS T5	1 4 9 19 35 55 87 135 190 245 295 344 417 515 625 733
VS T5	4.6.4.6.4.7
CS T6	1 4 10 21 38 61 88 118 156 207 272 345 418 495 581 684
VS T6	4.6.4.6.6.7_{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_95041492_bgbmin.cif
# energy = 0.830966
#FD = 22.00 T-atoms/1000 Angstroms^3

_cell_length_a           16.9483
_cell_length_b           16.9483
_cell_length_c           26.3079
_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 0.40195 0.45182 0.05776
O O_11_1 0.42553 0.42553 0.00000
O O_11_2 0.49610 0.50390 0.08714
O O_12_1 0.34961 0.50566 0.05540
O O_13_1 0.32934 0.38807 0.09851
Si Si2 0.33512 0.51292 0.00001
O O_22_1 0.42787 0.57213 -0.03067
O O_22_2 0.28252 0.56504 -0.00715
O O_24_1 0.27971 0.41652 -0.02429
Si Si3 0.33429 0.45268 0.15252
O O_33_1 0.43427 0.56573 0.15436
O O_33_2 0.22489 0.44977 0.15910
O O_35_1 0.35617 0.37189 0.18833
Si Si4 0.22439 0.31839 0.00000
O O_44_1 0.28565 0.28565 0.00000
O O_44_2 0.15005 0.30010 0.04064
O O_46_1 0.24585 0.19736 0.04952
Si Si5 0.31749 0.24931 0.19426
O O_55_1 0.27029 0.22241 0.25000
O O_55_2 0.37227 0.18614 0.18824
O O_56_1 0.24015 0.20686 0.15249
Si Si6 0.18086 0.17102 0.10199
O O_66_1 0.09485 0.18970 0.10729
O O_66_2 0.12729 0.06364 0.10563

_iza_sc_Energy_eV_TO2 = 0.830966

_iza_sc_FrameworkDensity = 22.003490

_iza_sc_avgTD10 = 1037.167

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 55 87 135 190 245 295 344 417 515 625 733 
1 4 10 20 33 50 73 111 161 216 268 318 379 462 565 675 
1 4 11 24 43 73 115 162 208 253 311 391 483 570 645 729 
1 4 10 21 34 51 78 111 149 192 243 307 385 469 556 649 
1 4 10 24 47 71 97 134 184 245 309 372 445 538 644 743 
1 4 10 21 38 61 88 118 156 207 272 345 418 495 581 684

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.7
4.4.6.6.6.8_{2}
4.6.6.7_{2}.6.8
4.6.4.6.6.7
4.6.4.8_{3}.8_{2}.10
4.6.4.6.6.7_{2}

#MMJT_TO_anneal_parms 60 16.948342137 26.307879506 0.401946357 0.451817325 0.057758682 0.335122391 0.512916256 0.000008051 0.334287782 0.452684836 0.152520609 0.224394709 0.318390787 0.000000461 0.317485077 0.249309949 0.194260192 0.180859499 0.171023438 0.101990751 0.425531905 0.503900985 0.087139024 0.349612677 0.505660494 0.055404992 0.329344566 0.388069763 0.098506312 0.572127375 -0.030671648 0.565035936 -0.007151411 0.279712973 0.416523038 -0.024289899 0.565731811 0.154362433 0.449774077 0.159098389 0.356167768 0.371886604 0.188330470 0.285650156 0.300096568 0.040639523 0.245847759 0.197362066 0.049522220 0.270289748 0.222405947 0.186137494 0.188239313 0.240148781 0.206862304 0.152485625 0.189697526 0.107291799 0.063643848 0.105633790 0.830965928
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 35 2
# 2 0 4
# 3 7 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 37 4
# 4 0 5
# 5 35 5
# 5 37 5