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194_6_105760007 Dupes Run TOTOPOL

Structure Data

Name

194_6_105760007

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

17.655

UC volume (Å³)

8156.110

avg. TD₁₀

674

Lattice Parameters

19.180

25.602

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 18 26 37 57 81 107 139 179 218 253 300 360 405
VS T1	4.5_{2}.4.16_{2}.6.6
CS T2	1 4 10 18 28 41 59 83 114 150 188 226 264 308 356 411
VS T2	4.4.5.8_{2}.5.12
CS T3	1 4 9 16 28 43 59 80 108 144 181 217 257 304 362 424
VS T3	4.4.4.5.5.12
CS T4	1 4 9 17 29 45 64 86 111 139 173 216 267 318 368 425
VS T4	4.4.4.6.6.16_{4}
CS T5	1 4 10 18 28 42 59 80 109 144 178 212 252 297 352 419
VS T5	4.5_{2}.4.6.12.16_{2}
CS T6	1 4 9 17 27 39 54 77 109 143 178 219 264 306 346 392
VS T6	4.4.4.8_{2}.6.6

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_105760007_bgbmin.cif
# energy = 0.772593
#FD = 17.66 T-atoms/1000 Angstroms^3

_cell_length_a           19.1797
_cell_length_b           19.1797
_cell_length_c           25.6017
_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 0.47505 0.38257 0.00000
O O_11_1 0.42985 0.42985 0.00000
O O_11_2 0.57204 0.42796 0.00009
O O_12_1 0.43183 0.28822 -0.01177
O O_13_1 0.45816 0.39591 -0.06598
Si Si2 0.24201 0.33606 0.01854
O O_22_1 0.29175 0.29175 0.00000
O O_22_2 0.14852 0.29705 0.04171
O O_24_1 0.31677 0.22196 0.03762
Si Si3 0.44271 0.41224 0.09843
O O_33_1 0.53714 0.46286 0.08536
O O_34_1 0.40144 0.32298 0.08367
O O_35_1 0.44326 0.38257 0.16211
Si Si4 0.32219 0.23879 0.09467
O O_44_1 0.33135 0.16567 0.12286
O O_46_1 0.23499 0.23433 0.09818
Si Si5 0.50100 0.33674 0.18757
O O_55_1 0.48638 0.33180 0.25000
O O_55_2 0.59673 0.40327 0.17739
O O_55_3 0.48168 0.24084 0.17009
Si Si6 0.15805 0.15853 0.06476
O O_66_1 0.16076 0.16076 0.00000
O O_66_2 0.07510 0.15021 0.08595
O O_66_3 0.15707 0.07853 0.08369

_iza_sc_Energy_eV_TO2 = 0.772593

_iza_sc_FrameworkDensity = 17.655367

_iza_sc_avgTD10 = 672.833

loop_
_iza_sc_CoordinationSequence
1 4 9 16 28 43 59 80 108 144 181 217 257 304 362 424 
1 4 10 18 28 41 59 83 114 150 188 226 264 308 356 411 
1 4 10 18 28 42 59 80 109 144 178 212 252 297 352 419 
1 4 10 18 26 37 57 81 107 139 179 218 253 300 360 405 
1 4 9 17 29 45 64 86 111 139 173 216 267 318 368 425 
1 4 9 17 27 39 54 77 109 143 178 219 264 306 346 392

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.12
4.4.5.8_{2}.5.12
4.5_{2}.4.6.12.16_{2}
4.5_{2}.4.16_{2}.6.6
4.4.4.6.6.16_{4}
4.4.4.8_{2}.6.6

#MMJT_TO_anneal_parms 59 19.179743682 25.601741977 0.475047922 0.382568777 0.000003584 0.242006252 0.336058805 0.018537035 0.442707791 0.412244079 0.098434419 0.322190953 0.238785543 0.094665364 0.501002708 0.336740262 0.187567641 0.158051452 0.158532002 0.064758014 0.429854627 0.427959410 0.000094750 0.431831290 0.288223730 -0.011769311 0.458158521 0.395906864 -0.065975477 0.291749237 0.297046161 0.041706427 0.316769396 0.221956417 0.037617785 0.462859398 0.085359126 0.401443014 0.322977568 0.083671579 0.443257265 0.382566305 0.162107783 0.165674199 0.122860526 0.234985988 0.234330819 0.098181566 0.486377824 0.331802751 0.403270491 0.177394293 0.240841057 0.170090088 0.160760708 0.150209018 0.085954274 0.078533435 0.083693429 0.772593485
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# 194
# 6
# 0 0 0 0 0 0 
# 18
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# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 7 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 37 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 37 4
# 5 7 5
# 5 35 5
# 5 37 5