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194_6_100352693 Dupes Run TOTOPOL

Structure Data

Name

194_6_100352693

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

16.293

UC volume (Å³)

8838.259

avg. TD₁₀

556

Lattice Parameters

24.095

17.579

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 11 21 35 49 66 89 114 135 156 186 231 294 365
VS T1	4.4.4.4_{2}.4.6_{2}
CS T2	1 4 8 13 22 36 51 66 87 115 140 158 182 229 298 367
VS T2	4.4_{2}.4.8.6_{2}.0
CS T3	1 4 9 18 32 46 56 67 86 111 137 170 219 284 355 413
VS T3	4.4.4.8_{2}.6_{2}.0
CS T4	1 4 8 12 17 27 47 75 100 116 132 156 180 200 237 313
VS T4	4.4.4.24_{64}.4_{2}.8
CS T5	1 4 8 15 29 46 58 67 84 111 138 167 215 286 359 409
VS T5	4.4.4.6_{2}.4.8_{6}
CS T6	1 4 11 23 37 50 61 72 85 104 139 198 275 349 401 431
VS T6	4.6.8_{4}.8_{6}.8_{4}.8_{6}

Topological Spheres data

D_i	D_f	D_sf
10.88	7.98	3.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100352693_bgbmin.cif
# energy = 0.272577
#FD = 16.29 T-atoms/1000 Angstroms^3

_cell_length_a           24.0946
_cell_length_b           24.0946
_cell_length_c           17.5791
_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 0.41239 0.46439 0.06687
O O_11_1 0.44934 0.44934 0.00000
O O_11_2 0.46052 0.53948 0.09362
O O_12_1 0.39148 0.41129 0.13767
O O_13_1 0.34465 0.45147 0.02904
Si Si2 0.36182 0.33453 0.16369
O O_22_1 0.38607 0.33306 0.25000
O O_23_1 0.38834 0.29990 0.10359
O O_24_1 0.28108 0.29021 0.16331
Si Si3 0.38076 0.30375 0.01098
O O_33_1 0.34839 0.34839 0.00000
O O_35_1 0.33492 0.22971 -0.02984
Si Si4 0.24694 0.21025 0.17189
O O_44_1 0.27393 0.19490 0.25000
O O_45_1 0.26148 0.18294 0.09529
O O_46_1 0.16895 0.16973 0.17653
Si Si5 0.26096 0.19368 0.00369
O O_55_1 0.24973 0.24973 0.00000
O O_56_1 0.19634 0.15056 -0.04825
Si Si6 0.12767 0.13214 0.10250
O O_66_1 0.05163 0.10327 0.12056
O O_66_2 0.14019 0.07009 0.07844

_iza_sc_Energy_eV_TO2 = 0.272577

_iza_sc_FrameworkDensity = 16.292765

_iza_sc_avgTD10 = 554.833

loop_
_iza_sc_CoordinationSequence
1 4 8 12 17 27 47 75 100 116 132 156 180 200 237 313 
1 4 8 13 22 36 51 66 87 115 140 158 182 229 298 367 
1 4 7 11 21 35 49 66 89 114 135 156 186 231 294 365 
1 4 9 18 32 46 56 67 86 111 137 170 219 284 355 413 
1 4 8 15 29 46 58 67 84 111 138 167 215 286 359 409 
1 4 11 23 37 50 61 72 85 104 139 198 275 349 401 431

loop_
_iza_sc_VertexSymbols
4.4.4.24_{64}.4_{2}.8
4.4_{2}.4.8.6_{2}.0
4.4.4.4_{2}.4.6_{2}
4.4.4.8_{2}.6_{2}.0
4.4.4.6_{2}.4.8_{6}
4.6.8_{4}.8_{6}.8_{4}.8_{6}

#MMJT_TO_anneal_parms 57 24.094606940 17.579129723 0.412387601 0.464394795 0.066873415 0.361819189 0.334530055 0.163693173 0.380764201 0.303750389 0.010977765 0.246940677 0.210245615 0.171892332 0.260963913 0.193680299 0.003693815 0.127672495 0.132143846 0.102502588 0.449336344 0.539482595 0.093622377 0.391482386 0.411294648 0.137669045 0.344648089 0.451465308 0.029040070 0.386066612 0.333055832 0.388339576 0.299903026 0.103592580 0.281084706 0.290213376 0.163311496 0.348391549 0.334917534 0.229712847 -0.029842180 0.273932592 0.194904553 0.261481524 0.182936710 0.095289895 0.168952782 0.169726312 0.176533374 0.249727244 0.196343164 0.150562296 -0.048250342 0.103268181 0.120557292 0.070094654 0.078441472 0.272577272
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 7 2
# 2 0 4
# 3 26 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 7 5
# 5 35 5
# 5 37 5