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194_6_100419265 Dupes Run TOTOPOL

Structure Data

Name

194_6_100419265

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

13.943

UC volume (Å³)

10328.032

avg. TD₁₀

500

Lattice Parameters

25.466

18.390

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 23 32 41 60 83 110 135 160 201 241 272 315
VS T1	4.4_{2}.4.6_{3}.4.6_{6}
CS T2	1 4 8 11 16 29 45 60 80 103 132 169 197 227 275 320
VS T2	4.4.4.16_{27}.4_{2}.16_{54}
CS T3	1 4 9 15 23 34 43 55 82 112 136 168 206 242 278 318
VS T3	4.6_{6}.4.8.4.18
CS T4	1 4 8 13 20 29 40 58 87 112 128 156 199 239 275 318
VS T4	4.4.4.18.4_{2}.8
CS T5	1 4 9 15 21 29 43 62 80 103 135 161 188 231 277 322
VS T5	4.8.4_{2}.8.6_{3}.16_{27}
CS T6	1 4 7 10 17 28 40 58 77 102 135 158 186 227 267 307
VS T6	4.6.4.6_{4}.4_{2}.4_{2}

Topological Spheres data

D_i	D_f	D_sf
10.80	9.98	5.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100419265_bgbmin.cif
# energy = 0.295614
#FD = 13.94 T-atoms/1000 Angstroms^3

_cell_length_a           25.4658
_cell_length_b           25.4658
_cell_length_c           18.3896
_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 0.45944 0.42340 0.07619
O O_11_1 0.44686 0.44686 0.00000
O O_11_2 0.52749 0.47251 0.10386
O O_12_1 0.40747 0.40615 0.14548
O O_13_1 0.36397 0.45798 -0.04401
Si Si2 0.35806 0.42957 0.17037
O O_22_1 0.37812 0.46289 0.25000
O O_23_1 0.36756 0.47646 0.10492
O O_24_1 0.28111 0.37811 0.17383
Si Si3 0.33366 0.43061 0.03572
O O_35_1 0.32328 0.36071 0.05325
O O_36_1 0.26972 0.42390 0.02981
Si Si4 0.21801 0.31391 0.14655
O O_44_1 0.14990 0.29979 0.17982
O O_45_1 0.24112 0.26353 0.14616
O O_46_1 0.20680 0.31234 0.06378
Si Si5 0.28804 0.28463 0.06991
O O_55_1 0.24786 0.24786 0.00000
O O_56_1 0.33855 0.26299 0.06786
Si Si6 0.23155 0.35669 0.00000
O O_66_1 0.17653 0.35306 -0.04291

_iza_sc_Energy_eV_TO2 = 0.295614

_iza_sc_FrameworkDensity = 13.942596

_iza_sc_avgTD10 = 499.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 23 34 43 55 82 112 136 168 206 242 278 318 
1 4 9 15 21 29 43 62 80 103 135 161 188 231 277 322 
1 4 8 13 23 32 41 60 83 110 135 160 201 241 272 315 
1 4 8 13 20 29 40 58 87 112 128 156 199 239 275 318 
1 4 7 10 17 28 40 58 77 102 135 158 186 227 267 307 
1 4 8 11 16 29 45 60 80 103 132 169 197 227 275 320

loop_
_iza_sc_VertexSymbols
4.6_{6}.4.8.4.18
4.8.4_{2}.8.6_{3}.16_{27}
4.4_{2}.4.6_{3}.4.6_{6}
4.4.4.18.4_{2}.8
4.6.4.6_{4}.4_{2}.4_{2}
4.4.4.16_{27}.4_{2}.16_{54}

#MMJT_TO_anneal_parms 57 25.465809573 18.389641244 0.459443399 0.423395434 0.076188729 0.358059190 0.429567879 0.170372116 0.333662773 0.430606259 0.035719434 0.218005181 0.313907203 0.146546192 0.288038698 0.284630412 0.069914178 0.231546296 0.356691545 0.000000207 0.446864457 0.472506985 0.103859926 0.407471493 0.406146550 0.145476153 0.363974914 0.457984271 -0.044014621 0.378120564 0.462893740 0.367555449 0.476463164 0.104917730 0.281109994 0.378106251 0.173827769 0.323277237 0.360709295 0.053250409 0.269723292 0.423895152 0.029809215 0.299794757 0.179817876 0.241122577 0.263533697 0.146160274 0.206796290 0.312343392 0.063780836 0.247863920 0.338548260 0.262990612 0.067863006 0.353055504 -0.042911684 0.295613932
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 0 4
# 2 0 5
# 3 35 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 7 5
# 5 35 5