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194_6_100360182 Dupes Run TOTOPOL

Structure Data

Name

194_6_100360182

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

20.277

UC volume (Å³)

7101.491

avg. TD₁₀

676

Lattice Parameters

22.773

15.811

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 27 40 59 85 114 139 166 204 251 306 371 446
VS T1	4.6_{2}.4.8_{4}.6.8_{2}
CS T2	1 4 8 13 22 36 56 82 113 149 181 203 226 263 318 396
VS T2	4.4.4.6.4.6_{2}
CS T3	1 4 9 19 36 54 68 82 101 127 166 223 292 365 436 497
VS T3	4.4.4.8_{2}.6.8_{3}
CS T4	1 4 10 21 38 58 75 89 107 135 176 232 304 387 468 533
VS T4	4.6.4.6.8_{4}.8_{5}
CS T5	1 4 8 13 22 37 57 82 114 150 182 207 229 260 315 398
VS T5	4.4.4.4.6_{2}.10
CS T6	1 4 10 20 32 47 67 89 108 130 163 213 279 351 420 490
VS T6	4.8_{2}.4.10.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
8.12	6.87	1.38

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100360182_bgbmin.cif
# energy = 0.277101
#FD = 20.28 T-atoms/1000 Angstroms^3

_cell_length_a           22.7735
_cell_length_b           22.7735
_cell_length_c           15.8110
_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 0.47034 0.39403 0.01049
O O_11_1 0.40735 0.40735 0.00000
O O_11_2 0.53592 0.46408 0.03389
O O_12_1 0.46002 0.34046 0.08702
O O_13_1 0.47922 0.37099 -0.08340
Si Si2 0.39760 0.31472 0.15374
O O_22_1 0.41552 0.29965 0.25000
O O_23_1 0.38054 0.37772 0.16099
O O_24_1 0.33786 0.24390 0.10743
Si Si3 0.40536 0.46103 0.16271
O O_33_1 0.37858 0.47628 0.25000
O O_33_2 0.48835 0.51165 0.15904
Si Si4 0.28502 0.22133 0.02596
O O_44_1 0.28865 0.28865 0.00000
O O_45_1 0.20640 0.15952 0.05042
O O_46_1 0.22009 0.30917 0.07023
Si Si5 0.13266 0.13080 0.10307
O O_55_1 0.06214 0.12428 0.05844
O O_55_2 0.11599 0.05800 0.14632
O O_56_1 0.15706 0.19132 0.16800
Si Si6 0.20050 0.27436 0.16466
O O_66_1 0.24994 0.30488 0.25000
O O_66_2 0.15028 0.30056 0.17408

_iza_sc_Energy_eV_TO2 = 0.277101

_iza_sc_FrameworkDensity = 20.277482

_iza_sc_avgTD10 = 675.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 22 36 56 82 113 149 181 203 226 263 318 396 
1 4 10 18 27 40 59 85 114 139 166 204 251 306 371 446 
1 4 8 13 22 37 57 82 114 150 182 207 229 260 315 398 
1 4 10 20 32 47 67 89 108 130 163 213 279 351 420 490 
1 4 10 21 38 58 75 89 107 135 176 232 304 387 468 533 
1 4 9 19 36 54 68 82 101 127 166 223 292 365 436 497

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{2}
4.6_{2}.4.8_{4}.6.8_{2}
4.4.4.4.6_{2}.10
4.8_{2}.4.10.6.6_{3}
4.6.4.6.8_{4}.8_{5}
4.4.4.8_{2}.6.8_{3}

#MMJT_TO_anneal_parms 59 22.773488655 15.810976851 0.470336425 0.394028105 0.010490912 0.397600121 0.314721701 0.153738212 0.405362772 0.461027159 0.162710923 0.285016670 0.221333137 0.025961624 0.132662388 0.130804630 0.103065602 0.200499286 0.274359029 0.164657589 0.407348576 0.464075790 0.033888188 0.460017559 0.340462473 0.087022838 0.479222985 0.370985318 -0.083398357 0.415515611 0.299645783 0.380536831 0.377721859 0.160992551 0.337859669 0.243903330 0.107433704 0.378582146 0.476279885 0.511650542 0.159043306 0.288648017 0.206400242 0.159515125 0.050419032 0.220088697 0.309173148 0.070225907 0.124278433 0.058444920 0.057996208 0.146315298 0.157059463 0.191315734 0.168000119 0.249935307 0.304875291 0.300555367 0.174075169 0.277101350
# 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 26 2
# 2 34 2
# 3 7 3
# 3 0 4
# 3 7 5
# 4 35 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5