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194_6_100374260 Dupes Run TOTOPOL

Structure Data

Name

194_6_100374260

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

17.503

UC volume (Å³)

8226.955

avg. TD₁₀

681

Lattice Parameters

25.799

14.273

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 46 68 91 113 136 163 203 260 322 379 437
VS T1	4.4.4.6.8.24
CS T2	1 4 8 15 29 49 72 95 116 137 165 211 279 354 415 458
VS T2	4.4.4.6.4.8
CS T3	1 4 8 13 23 41 65 92 117 136 154 182 233 311 396 463
VS T3	4.4.4.6.4.24
CS T4	1 4 10 21 35 48 61 80 108 141 178 220 265 316 377 442
VS T4	4.6_{2}.4.8_{3}.8.8_{2}
CS T5	1 4 11 23 37 52 68 85 108 144 193 247 298 344 390 441
VS T5	4.6.6.6.8.8
CS T6	1 4 9 17 28 42 61 83 105 131 166 209 256 304 357 421
VS T6	4.6.4.6.4.8_{2}

Topological Spheres data

D_i	D_f	D_sf
11.95	11.34	3.18

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100374260_bgbmin.cif
# energy = 0.210246
#FD = 17.50 T-atoms/1000 Angstroms^3

_cell_length_a           25.7989
_cell_length_b           25.7989
_cell_length_c           14.2727
_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 0.41542 0.48043 0.02806
O O_11_1 0.45262 0.45262 0.00000
O O_11_2 0.45949 0.54051 0.08740
O O_12_1 0.36585 0.42360 0.08743
O O_13_1 0.40110 0.49405 -0.07713
Si Si2 0.34259 0.35711 0.13787
O O_22_1 0.34615 0.36777 0.25000
O O_23_1 0.38508 0.32367 0.11284
O O_24_1 0.26927 0.31531 0.10879
Si Si3 0.45758 0.34120 0.13524
O O_33_1 0.47268 0.34908 0.25000
O O_35_1 0.30717 0.48816 -0.07725
Si Si4 0.22735 0.34647 0.13749
O O_44_1 0.22800 0.35094 0.25000
O O_44_2 0.15641 0.31282 0.10315
O O_46_1 0.26005 0.41346 0.09530
Si Si5 0.33348 0.54553 0.00000
O O_55_1 0.39548 0.60452 -0.03802
O O_55_2 0.28262 0.56525 0.01383
O O_56_1 0.34942 0.52497 0.09405
Si Si6 0.29545 0.47605 0.15104
O O_66_1 0.31935 0.46750 0.25000
O O_66_2 0.25027 0.50054 0.16336

_iza_sc_Energy_eV_TO2 = 0.210246

_iza_sc_FrameworkDensity = 17.503440

_iza_sc_avgTD10 = 680.333

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 42 61 83 105 131 166 209 256 304 357 421 
1 4 9 17 29 46 68 91 113 136 163 203 260 322 379 437 
1 4 10 21 35 48 61 80 108 141 178 220 265 316 377 442 
1 4 8 13 23 41 65 92 117 136 154 182 233 311 396 463 
1 4 11 23 37 52 68 85 108 144 193 247 298 344 390 441 
1 4 8 15 29 49 72 95 116 137 165 211 279 354 415 458

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8_{2}
4.4.4.6.8.24
4.6_{2}.4.8_{3}.8.8_{2}
4.4.4.6.4.24
4.6.6.6.8.8
4.4.4.6.4.8

#MMJT_TO_anneal_parms 60 25.798865131 14.272736645 0.415419263 0.480434220 0.028057748 0.342594090 0.357113919 0.137866808 0.457583880 0.341203344 0.135235292 0.227353168 0.346474388 0.137488061 0.333484949 0.545527617 0.000000041 0.295446991 0.476054590 0.151036626 0.452624837 0.540511289 0.087401072 0.365853044 0.423600992 0.087429148 0.401104597 0.494053686 -0.077127617 0.346152631 0.367772460 0.385077997 0.323665498 0.112842819 0.269273815 0.315305626 0.108785867 0.472679837 0.349078187 0.307171852 0.488156509 -0.077248630 0.228001389 0.350936642 0.312815050 0.103151117 0.260046203 0.413459138 0.095296689 0.604518788 -0.038021140 0.565245230 0.013829332 0.349420298 0.524972574 0.094048474 0.319348996 0.467498608 0.500542920 0.163356841 0.210245935
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