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194_6_100569501 Dupes Run TOTOPOL

Structure Data

Name

194_6_100569501

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

8.688

UC volume (Å³)

16573.755

avg. TD₁₀

414

Lattice Parameters

37.553

13.570

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 20 27 33 44 63 81 95 113 134 155 185 227
VS T1	4.4.4.8.4.16_{54}
CS T2	1 4 8 12 17 26 39 53 67 79 93 116 142 166 192 220
VS T2	4.4.4.4.6_{2}.8
CS T3	1 4 9 17 25 30 39 54 69 87 109 126 143 174 213 248
VS T3	4.4.4.8.6_{2}.8
CS T4	1 4 8 13 20 29 41 55 68 83 104 125 143 167 198 230
VS T4	4.4.4.12.4.16_{54}
CS T5	1 4 9 15 21 30 42 54 68 84 101 122 146 168 195 235
VS T5	4.4.4.8_{3}.6_{2}.8
CS T6	1 4 8 12 17 25 37 50 61 78 101 116 132 162 193 220
VS T6	4.4.4.4.6_{2}.16_{27}

Topological Spheres data

D_i	D_f	D_sf
28.30	28.09	6.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100569501_bgbmin.cif
# energy = 0.238323
#FD = 8.69 T-atoms/1000 Angstroms^3

_cell_length_a           37.5535
_cell_length_b           37.5535
_cell_length_c           13.5703
_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 0.43447 0.48253 0.00858
O O_11_1 0.44724 0.44724 0.00000
O O_11_2 0.47460 0.52540 0.05456
O O_12_1 0.38722 0.46185 0.06935
O O_13_1 0.42751 0.49203 -0.10453
Si Si2 0.35483 0.47125 0.13894
O O_22_1 0.34679 0.45135 0.25000
O O_24_1 0.38292 0.51676 0.14786
O O_25_1 0.31185 0.47049 0.08981
Si Si3 0.51492 0.40349 0.14380
O O_33_1 0.49626 0.38141 0.25000
O O_33_2 0.56356 0.43644 0.15659
O O_34_1 0.50903 0.37087 0.05680
Si Si4 0.38766 0.53756 0.04233
O O_44_1 0.43520 0.56480 0.03047
O O_46_1 0.36819 0.56481 0.04932
Si Si5 0.28342 0.49206 0.13616
O O_55_1 0.27607 0.47850 0.25000
O O_55_2 0.23715 0.47430 0.08745
O O_56_1 0.30628 0.54411 0.13406
Si Si6 0.35361 0.57727 0.14491
O O_66_1 0.36666 0.56610 0.25000
O O_66_2 0.37216 0.62784 0.13973

_iza_sc_Energy_eV_TO2 = 0.238323

_iza_sc_FrameworkDensity = 8.688440

_iza_sc_avgTD10 = 413.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 25 30 39 54 69 87 109 126 143 174 213 248 
1 4 9 15 21 30 42 54 68 84 101 122 146 168 195 235 
1 4 8 13 20 27 33 44 63 81 95 113 134 155 185 227 
1 4 8 12 17 25 37 50 61 78 101 116 132 162 193 220 
1 4 8 13 20 29 41 55 68 83 104 125 143 167 198 230 
1 4 8 12 17 26 39 53 67 79 93 116 142 166 192 220

loop_
_iza_sc_VertexSymbols
4.4.4.8.6_{2}.8
4.4.4.8_{3}.6_{2}.8
4.4.4.8.4.16_{54}
4.4.4.4.6_{2}.16_{27}
4.4.4.12.4.16_{54}
4.4.4.4.6_{2}.8

#MMJT_TO_anneal_parms 60 37.553465858 13.570317298 0.434465875 0.482528435 0.008578517 0.354829621 0.471251862 0.138936279 0.514919935 0.403485711 0.143803120 0.387659846 0.537561052 0.042325099 0.283417651 0.492060643 0.136162302 0.353612873 0.577266379 0.144911375 0.447235209 0.525400451 0.054561273 0.387218156 0.461851777 0.069345799 0.427510506 0.492029988 -0.104534238 0.346786826 0.451353142 0.382916566 0.516763208 0.147863346 0.311848455 0.470494608 0.089808670 0.496261735 0.381414185 0.436442391 0.156586150 0.509029071 0.370867959 0.056799776 0.564803440 0.030469954 0.368193304 0.564812978 0.049322692 0.276074952 0.478497961 0.474297468 0.087454614 0.306275763 0.544105610 0.134059737 0.366664329 0.566101205 0.627842230 0.139731901 0.238322538
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 34 2
# 2 7 3
# 3 34 3
# 3 0 5
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5