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194_6_102164943 Dupes Run TOTOPOL

Structure Data

Name

194_6_102164943

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

23.369

UC volume (Å³)

6161.999

avg. TD₁₀

1033

Lattice Parameters

18.613

20.537

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 37 66 104 143 180 222 281 362 459 556 636 696
VS T1	4.5_{2}.4.8.6.6
CS T2	1 4 10 19 35 63 94 123 158 205 264 330 405 496 588 670
VS T2	4.6.4.8_{2}.5_{2}.8_{2}
CS T3	1 4 9 18 36 63 93 126 169 224 283 342 405 467 528 606
VS T3	4.4.4.8.6.8
CS T4	1 4 11 22 39 65 100 143 192 253 321 379 437 512 605 709
VS T4	4.8.5.8.5.12_{2}
CS T5	1 4 10 22 38 56 85 127 170 213 266 326 391 469 558 652
VS T5	4.6.4.8.8.8
CS T6	1 4 9 16 32 61 95 125 158 207 269 340 418 500 587 675
VS T6	4.4.4.5.5.6

Topological Spheres data

D_i	D_f	D_sf
4.98	3.44	2.10

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102164943_bgbmin.cif
# energy = 0.257844
#FD = 23.37 T-atoms/1000 Angstroms^3

_cell_length_a           18.6135
_cell_length_b           18.6135
_cell_length_c           20.5369
_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 0.47870 0.38379 0.02280
O O_11_1 0.43217 0.43217 0.00000
O O_11_2 0.57239 0.42761 -0.00342
O O_12_1 0.47568 0.38409 0.09493
O O_13_1 0.28886 0.43084 -0.00284
Si Si2 0.47092 0.38230 0.16685
O O_22_1 0.56930 0.43070 0.18924
O O_24_1 0.42816 0.43197 0.18696
O O_25_1 0.40684 0.28506 0.18306
Si Si3 0.25859 0.35143 0.04147
O O_33_1 0.29736 0.29736 0.00000
O O_33_2 0.15570 0.31141 0.04136
O O_34_1 0.30282 0.40068 0.11586
Si Si4 0.36944 0.46728 0.17622
O O_44_1 0.32800 0.46076 0.25000
O O_44_2 0.43372 0.56628 0.15481
Si Si5 0.30203 0.23246 0.18363
O O_55_1 0.27048 0.25671 0.25000
O O_55_2 0.27386 0.13693 0.18829
O O_56_1 0.25228 0.23555 0.11687
Si Si6 0.16316 0.16283 0.08040
O O_66_1 0.16290 0.16290 0.00000
O O_66_2 0.08607 0.17213 0.10701
O O_66_3 0.14523 0.07262 0.10350

_iza_sc_Energy_eV_TO2 = 0.257844

_iza_sc_FrameworkDensity = 23.369178

_iza_sc_avgTD10 = 1031.667

loop_
_iza_sc_CoordinationSequence
1 4 9 16 32 61 95 125 158 207 269 340 418 500 587 675 
1 4 10 19 35 63 94 123 158 205 264 330 405 496 588 670 
1 4 11 22 39 65 100 143 192 253 321 379 437 512 605 709 
1 4 10 20 37 66 104 143 180 222 281 362 459 556 636 696 
1 4 10 22 38 56 85 127 170 213 266 326 391 469 558 652 
1 4 9 18 36 63 93 126 169 224 283 342 405 467 528 606

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.6
4.6.4.8_{2}.5_{2}.8_{2}
4.8.5.8.5.12_{2}
4.5_{2}.4.8.6.6
4.6.4.8.8.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 59 18.613464416 20.536858150 0.478704159 0.383793859 0.022798859 0.470921363 0.382304228 0.166851859 0.258588180 0.351428197 0.041468155 0.369436566 0.467280317 0.176217996 0.302033952 0.232457877 0.183632843 0.163157208 0.162832225 0.080401397 0.432165315 0.427606448 -0.003422071 0.475680736 0.384090315 0.094933957 0.288856930 0.430835803 -0.002843203 0.430698004 0.189235007 0.428163814 0.431965165 0.186957678 0.406841705 0.285055814 0.183061543 0.297363699 0.311407725 0.041364092 0.302819765 0.400675556 0.115861216 0.327995869 0.460762940 0.566279502 0.154806347 0.270479361 0.256711102 0.136931394 0.188287488 0.252275792 0.235548900 0.116866135 0.162896381 0.172133996 0.107009459 0.072615185 0.103497541 0.257843916
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 34 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5