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194_6_100384915 Dupes Run TOTOPOL

Structure Data

Name

194_6_100384915

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

14.122

UC volume (Å³)

10196.772

avg. TD₁₀

518

Lattice Parameters

25.284

18.419

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 32 42 49 59 79 107 135 159 183 214 253 296
VS T1	4.6_{2}.4.8.6.6
CS T2	1 4 9 17 29 42 52 63 83 110 133 151 175 209 250 298
VS T2	4.4.4.8.6.6
CS T3	1 4 9 16 24 35 53 73 86 96 117 149 179 210 253 298
VS T3	4.6.4.6.4.8
CS T4	1 4 9 16 26 38 51 68 86 99 112 138 180 222 251 278
VS T4	4.4.4.6.6.6_{3}
CS T5	1 4 11 20 27 38 54 67 79 97 121 150 183 214 244 285
VS T5	4.8_{4}.6.6_{2}.6.8_{3}
CS T6	1 4 8 14 23 34 48 64 79 93 109 130 161 204 245 274
VS T6	4.4.4.6.4.6_{3}

Topological Spheres data

D_i	D_f	D_sf
17.63	16.70	1.52

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100384915_bgbmin.cif
# energy = 0.266011
#FD = 14.12 T-atoms/1000 Angstroms^3

_cell_length_a           25.2836
_cell_length_b           25.2836
_cell_length_c           18.4185
_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 0.40388 0.47178 0.02281
O O_11_1 0.44778 0.44778 0.00000
O O_11_2 0.45279 0.54721 0.03679
O O_12_1 0.35084 0.42843 0.09059
O O_13_1 0.37202 0.44929 -0.05547
Si Si2 0.37356 0.45260 0.17316
O O_22_1 0.33957 0.41431 0.25000
O O_23_1 0.43810 0.45235 0.16385
O O_24_1 0.37109 0.51758 0.17406
Si Si3 0.47105 0.41294 0.12916
O O_33_1 0.53897 0.46103 0.11110
O O_35_1 0.47346 0.36854 0.18272
Si Si4 0.33307 0.54654 0.12725
O O_44_1 0.38001 0.61999 0.11940
O O_44_2 0.26757 0.53515 0.16313
O O_46_1 0.51639 0.31724 -0.04592
Si Si5 0.52404 0.34836 0.17725
O O_55_1 0.51694 0.30944 0.25000
O O_55_2 0.59269 0.40731 0.17681
O O_56_1 0.51006 0.30855 0.10276
Si Si6 0.55281 0.33005 0.03065
O O_66_1 0.59841 0.40159 0.03594
O O_66_2 0.59215 0.29608 0.02931

_iza_sc_Energy_eV_TO2 = 0.266011

_iza_sc_FrameworkDensity = 14.122124

_iza_sc_avgTD10 = 516.833

loop_
_iza_sc_CoordinationSequence
1 4 8 14 23 34 48 64 79 93 109 130 161 204 245 274 
1 4 11 20 27 38 54 67 79 97 121 150 183 214 244 285 
1 4 9 16 26 38 51 68 86 99 112 138 180 222 251 278 
1 4 10 20 32 42 49 59 79 107 135 159 183 214 253 296 
1 4 9 16 24 35 53 73 86 96 117 149 179 210 253 298 
1 4 9 17 29 42 52 63 83 110 133 151 175 209 250 298

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{3}
4.8_{4}.6.6_{2}.6.8_{3}
4.4.4.6.6.6_{3}
4.6_{2}.4.8.6.6
4.6.4.6.4.8
4.4.4.8.6.6

#MMJT_TO_anneal_parms 60 25.283571481 18.418531695 0.403883813 0.471780896 0.022810480 0.373563351 0.452603236 0.173155964 0.471048211 0.412937617 0.129159603 0.333072941 0.546538441 0.127252307 0.524042652 0.348355745 0.177254920 0.552810474 0.330045605 0.030646542 0.447782707 0.547208715 0.036792127 0.350842680 0.428430937 0.090592722 0.372023877 0.449286000 -0.055469002 0.339569751 0.414305092 0.438101181 0.452349872 0.163848532 0.371089202 0.517580819 0.174055907 0.461029138 0.111098742 0.473458878 0.368535197 0.182719320 0.619986850 0.119404390 0.535146499 0.163130693 0.516390887 0.317242796 -0.045919692 0.516936619 0.309435780 0.407308187 0.176811596 0.510060180 0.308554308 0.102760533 0.401586948 0.035942929 0.296077309 0.029306336 0.266011013
# 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 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 34 3
# 3 35 3
# 3 7 5
# 4 26 4
# 4 34 4
# 4 0 5
# 5 34 5
# 5 37 5