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194_6_102057433 Dupes Run TOTOPOL

Structure Data

Name

194_6_102057433

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

10.435

UC volume (Å³)

13799.944

avg. TD₁₀

488

Lattice Parameters

29.989

17.719

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 18 30 48 69 89 100 103 115 147 193 243 284
VS T1	4.4.4.6.4.8
CS T2	1 4 10 20 33 45 52 58 71 94 125 158 183 194 203 233
VS T2	4.8.4.8.6.6
CS T3	1 4 9 17 27 38 53 69 80 92 112 135 161 197 234 261
VS T3	4.6.4.8.4.8
CS T4	1 4 7 9 13 22 37 56 78 101 114 114 121 153 204 259
VS T4	4.4.4.4.4.6

Topological Spheres data

D_i	D_f	D_sf
23.19	22.98	2.50

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102057433_bgbmin.cif
# energy = 0.239207
#FD = 10.43 T-atoms/1000 Angstroms^3

_cell_length_a           29.9886
_cell_length_b           29.9886
_cell_length_c           17.7188
_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 0.42872 0.48448 0.00689
O O_11_1 0.47639 0.47639 0.00000
O O_11_2 0.45349 0.54651 0.01023
O O_12_1 0.39589 0.45507 0.07251
O O_13_1 0.45869 0.39279 0.06464
Si Si2 0.41951 0.47297 0.14868
O O_22_1 0.47378 0.52622 0.14516
O O_23_1 0.42870 0.42566 0.17871
O O_24_1 0.37493 0.48243 0.17966
Si Si3 0.47643 0.41669 0.14623
O O_33_1 0.52937 0.47063 0.14168
O O_35_1 0.48474 0.37193 0.17937
Si Si4 0.36391 0.53026 0.16949
O O_44_1 0.33552 0.53159 0.25000
O O_44_2 0.41856 0.58144 0.16620
O O_46_1 0.33395 0.52733 0.08326
Si Si5 0.53320 0.36137 0.16767
O O_55_1 0.53580 0.33475 0.25000
O O_55_2 0.58334 0.41666 0.16393
O O_56_1 0.33336 0.53010 -0.08302
Si Si6 0.33364 0.55833 0.00000
O O_66_1 0.38410 0.61590 0.00048
O O_66_2 0.28185 0.56369 0.00188

_iza_sc_Energy_eV_TO2 = 0.239207

_iza_sc_FrameworkDensity = 10.434786

_iza_sc_avgTD10 = 487.167

loop_
_iza_sc_CoordinationSequence
1 4 7 9 13 22 37 56 78 101 114 114 121 153 204 259 
1 4 8 12 18 30 48 69 89 100 103 115 147 193 243 284 
1 4 8 12 18 30 48 69 89 100 103 115 147 193 243 284 
1 4 9 17 27 38 53 69 80 92 112 135 161 197 234 261 
1 4 9 17 27 38 53 69 80 92 112 135 161 197 234 261 
1 4 10 20 33 45 52 58 71 94 125 158 183 194 203 233

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.6
4.4.4.6.4.8
4.4.4.6.4.8
4.6.4.8.4.8
4.6.4.8.4.8
4.8.4.8.6.6

#MMJT_TO_anneal_parms 60 29.988634483 17.718824690 0.428715787 0.484484851 0.006888393 0.419507807 0.472968797 0.148680634 0.476431049 0.416685886 0.146232381 0.363914151 0.530256357 0.169492404 0.533199846 0.361373246 0.167670593 0.333643755 0.558333124 0.000000046 0.476392691 0.546514871 0.010227590 0.395889194 0.455067329 0.072506658 0.458693783 0.392792245 0.064641383 0.526221230 0.145156890 0.428695627 0.425663194 0.178707051 0.374927522 0.482426794 0.179658993 0.470627958 0.141675425 0.484738939 0.371927051 0.179373479 0.335517011 0.531591184 0.581435203 0.166198202 0.333945030 0.527334867 0.083255868 0.535801218 0.334752698 0.416659782 0.163926897 0.333359929 0.530100509 -0.083015129 0.615902173 0.000481929 0.563691120 0.001882244 0.239207028
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