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194_6_101366845 Dupes Run TOTOPOL

Structure Data

Name

194_6_101366845

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

21.803

UC volume (Å³)

6604.639

avg. TD₁₀

928

Lattice Parameters

19.083

20.942

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 27 46 72 102 138 186 248 313 372 430 497 579
VS T1	4.6.4.8.4.10_{3}
CS T2	1 4 9 18 33 51 73 108 159 213 257 302 362 435 512 584
VS T2	4.6.4.8_{2}.4.8_{2}
CS T3	1 4 7 12 25 44 65 91 128 178 234 290 349 411 475 548
VS T3	4.4.4.4.4.8
CS T4	1 4 9 17 31 54 85 123 169 219 267 313 366 434 511 589
VS T4	4.6.4.6.4.6
CS T5	1 4 10 23 46 75 103 130 164 208 257 313 384 465 539 600
VS T5	4.6.4.8_{2}.6.8_{3}
CS T6	1 4 11 23 38 60 95 135 167 203 259 320 373 430 504 593
VS T6	4.8_{4}.6.8_{2}.6.8_{3}

Topological Spheres data

D_i	D_f	D_sf
5.81	3.38	2.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101366845_bgbmin.cif
# energy = 0.240191
#FD = 21.80 T-atoms/1000 Angstroms^3

_cell_length_a           19.0832
_cell_length_b           19.0832
_cell_length_c           20.9419
_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 0.38343 0.45683 0.00000
O O_11_1 0.36535 0.36535 0.00000
O O_11_2 0.46679 0.53321 0.02682
O O_12_1 0.30650 0.46813 0.01370
O O_13_1 0.45526 0.39966 0.07665
Si Si2 0.32921 0.51383 0.08211
O O_22_1 0.38950 0.61050 0.07329
O O_22_2 0.24857 0.49714 0.11926
O O_23_1 0.37195 0.47514 0.12156
Si Si3 0.42320 0.43243 0.13806
O O_33_1 0.50088 0.49912 0.17863
O O_34_1 0.35882 0.36028 0.18322
Si Si4 0.33135 0.26783 0.17733
O O_44_1 0.30911 0.22946 0.25000
O O_45_1 0.25095 0.22131 0.12473
O O_46_1 0.41787 0.27742 0.15199
Si Si5 0.16838 0.16687 0.07547
O O_55_1 0.19272 0.19272 0.00000
O O_55_2 0.08921 0.17842 0.09336
O O_55_3 0.14197 0.07099 0.08222
Si Si6 0.51645 0.32951 0.17400
O O_66_1 0.51793 0.33199 0.25000
O O_66_2 0.57728 0.42272 0.14969
O O_66_3 0.55801 0.27901 0.15059

_iza_sc_Energy_eV_TO2 = 0.240191

_iza_sc_FrameworkDensity = 21.802829

_iza_sc_avgTD10 = 926.667

loop_
_iza_sc_CoordinationSequence
1 4 7 12 25 44 65 91 128 178 234 290 349 411 475 548 
1 4 9 16 27 46 72 102 138 186 248 313 372 430 497 579 
1 4 9 18 33 51 73 108 159 213 257 302 362 435 512 584 
1 4 11 23 38 60 95 135 167 203 259 320 373 430 504 593 
1 4 10 23 46 75 103 130 164 208 257 313 384 465 539 600 
1 4 9 17 31 54 85 123 169 219 267 313 366 434 511 589

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.8
4.6.4.8.4.10_{3}
4.6.4.8_{2}.4.8_{2}
4.8_{4}.6.8_{2}.6.8_{3}
4.6.4.8_{2}.6.8_{3}
4.6.4.6.4.6

#MMJT_TO_anneal_parms 60 19.083216660 20.941888707 0.383431932 0.456832872 0.000000048 0.329205829 0.513828423 0.082109412 0.423203650 0.432428437 0.138059352 0.331353135 0.267827410 0.177330074 0.168376241 0.166872996 0.075469537 0.516453438 0.329508576 0.174000611 0.365346271 0.533209426 0.026820386 0.306499940 0.468133839 0.013697101 0.455259406 0.399660238 0.076654253 0.610503802 0.073291919 0.497139861 0.119257099 0.371954058 0.475138683 0.121556270 0.499121799 0.178628894 0.358816097 0.360280423 0.183219409 0.309111551 0.229460805 0.250947839 0.221307167 0.124728203 0.417869833 0.277419902 0.151993111 0.192720471 0.178420889 0.093358077 0.070987054 0.082222131 0.517934165 0.331991050 0.422718696 0.149686860 0.279005781 0.150593261 0.240190578
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 35 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 37 5