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194_6_102173740 Dupes Run TOTOPOL

Structure Data

Name

194_6_102173740

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

17.431

UC volume (Å³)

8260.959

avg. TD₁₀

666

Lattice Parameters

18.516

27.824

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 41 60 80 103 135 176 218 259 303 347 396
VS T1	4.4.4.8.6_{2}.10
CS T2	1 4 9 17 29 44 62 85 114 148 183 221 265 309 358 417
VS T2	4.6.4.8.4.10_{5}
CS T3	1 4 9 18 32 46 58 76 108 151 193 228 259 293 343 413
VS T3	4.4.4.8.10_{2}.12
CS T4	1 4 9 16 26 42 65 91 116 140 168 206 256 315 373 423
VS T4	4.4.4.8.6.6
CS T5	1 4 9 16 27 45 69 95 120 146 179 223 277 330 371 407
VS T5	4.4.4.10_{5}.6.6
CS T6	1 4 8 12 18 30 50 75 98 118 144 185 239 294 342 383
VS T6	4.4.4.6.4.6_{2}

Topological Spheres data

D_i	D_f	D_sf
7.63	2.38	2.37

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_102173740_bgbmin.cif
# energy = 0.289025
#FD = 17.43 T-atoms/1000 Angstroms^3

_cell_length_a           18.5157
_cell_length_b           18.5157
_cell_length_c           27.8240
_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 0.45772 0.38603 0.03973
O O_11_1 0.43253 0.43253 0.00000
O O_11_2 0.55899 0.44101 0.04773
O O_12_1 0.40780 0.38151 0.08889
O O_13_1 0.42515 0.29103 0.01963
Si Si2 0.41702 0.41089 0.14449
O O_22_1 0.50178 0.49822 0.15058
O O_24_1 0.33972 0.42412 0.16146
O O_25_1 0.42301 0.34204 0.17766
Si Si3 0.23472 0.32896 0.00000
O O_33_1 0.29550 0.29550 0.00000
O O_33_2 0.15757 0.31515 0.03452
O O_36_1 0.20260 0.26229 -0.04797
Si Si4 0.33340 0.49570 0.19331
O O_44_1 0.33317 0.47522 0.25000
O O_44_2 0.41294 0.58706 0.18158
O O_44_3 0.24756 0.49512 0.17994
Si Si5 0.50334 0.33287 0.19228
O O_55_1 0.50970 0.33190 0.25000
O O_55_2 0.58862 0.41138 0.17145
O O_55_3 0.49247 0.24624 0.17096
Si Si6 0.15697 0.15152 0.05448
O O_66_1 0.13197 0.13197 0.00000
O O_66_2 0.09171 0.18342 0.07707
O O_66_3 0.13136 0.06568 0.08175

_iza_sc_Energy_eV_TO2 = 0.289025

_iza_sc_FrameworkDensity = 17.431499

_iza_sc_avgTD10 = 665.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 46 58 76 108 151 193 228 259 293 343 413 
1 4 9 17 29 44 62 85 114 148 183 221 265 309 358 417 
1 4 9 16 26 41 60 80 103 135 176 218 259 303 347 396 
1 4 9 16 27 45 69 95 120 146 179 223 277 330 371 407 
1 4 9 16 26 42 65 91 116 140 168 206 256 315 373 423 
1 4 8 12 18 30 50 75 98 118 144 185 239 294 342 383

loop_
_iza_sc_VertexSymbols
4.4.4.8.10_{2}.12
4.6.4.8.4.10_{5}
4.4.4.8.6_{2}.10
4.4.4.10_{5}.6.6
4.4.4.8.6.6
4.4.4.6.4.6_{2}

#MMJT_TO_anneal_parms 60 18.515657490 27.823954610 0.457718382 0.386032999 0.039725057 0.417017029 0.410887061 0.144489930 0.234717887 0.328964334 0.000000077 0.333396850 0.495699265 0.193307883 0.503342006 0.332865870 0.192284889 0.156971287 0.151516372 0.054484024 0.432526349 0.441005665 0.047727023 0.407797654 0.381506670 0.088885308 0.425147385 0.291032521 0.019629181 0.498224981 0.150575852 0.339724109 0.424115130 0.161461826 0.423014666 0.342038326 0.177658665 0.295504633 0.315149184 0.034521171 0.202598608 0.262288381 -0.047972309 0.333170832 0.475216806 0.587055929 0.181581620 0.495119321 0.179942314 0.509701066 0.331902005 0.411383698 0.171445659 0.246236394 0.170955873 0.131972136 0.183420216 0.077070592 0.065679600 0.081746684 0.289025181
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 0 3
# 1 0 4
# 2 7 2
# 2 35 2
# 2 7 5
# 3 26 3
# 3 34 3
# 3 35 3
# 4 26 4
# 4 34 4
# 4 37 4
# 5 7 5
# 5 35 5
# 5 37 5