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194_6_100371366 Dupes Run TOTOPOL

Structure Data

Name

194_6_100371366

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

19.133

UC volume (Å³)

7526.304

avg. TD₁₀

815

Lattice Parameters

25.155

13.735

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 36 57 84 114 147 184 227 277 328 384 455 531
VS T1	4.6.4.8_{3}.7_{3}.8_{2}
CS T2	1 4 9 18 30 46 67 95 133 168 211 264 318 376 440 511
VS T2	4.4.4.6.8_{2}.8_{2}
CS T3	1 4 9 18 31 47 67 93 129 172 215 259 317 382 442 504
VS T3	4.6.4.7_{2}.4.8_{2}
CS T4	1 4 9 19 35 56 81 110 146 185 223 265 323 391 451 517
VS T4	4.4.4.6.12.24_{2}
CS T5	1 4 10 21 34 50 72 100 132 171 221 269 323 380 441 513
VS T5	4.6.4.7_{4}.7_{2}.8
CS T6	1 4 9 16 26 41 62 90 126 166 203 242 295 362 433 500
VS T6	4.6.4.6.4.8

Topological Spheres data

D_i	D_f	D_sf
7.25	4.52	2.17

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100371366_bgbmin.cif
# energy = 0.237339
#FD = 19.13 T-atoms/1000 Angstroms^3

_cell_length_a           25.1547
_cell_length_b           25.1547
_cell_length_c           13.7345
_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 0.47384 0.41267 0.05257
O O_11_1 0.45057 0.45057 0.00000
O O_11_2 0.53530 0.46470 0.11666
O O_12_1 0.40499 0.35588 0.10198
O O_13_1 0.49536 0.39343 -0.04455
Si Si2 0.33274 0.34053 0.14370
O O_22_1 0.32260 0.30963 0.25000
O O_23_1 0.33355 0.40218 0.15407
O O_24_1 0.26646 0.30015 0.08133
Si Si3 0.35697 0.47143 0.14606
O O_33_1 0.39214 0.50273 0.25000
O O_35_1 0.30222 0.48389 0.12780
Si Si4 0.18915 0.26067 0.05546
O O_44_1 0.14452 0.28903 0.09244
O O_46_1 0.16021 0.18961 0.10056
O O_46_2 0.18451 0.25814 -0.06311
Si Si5 0.33154 0.55719 0.13638
O O_55_1 0.33309 0.56854 0.25000
O O_55_2 0.40078 0.59922 0.09617
O O_55_3 0.28913 0.57827 0.08145
Si Si6 0.20039 0.15757 0.13742
O O_66_1 0.22291 0.17748 0.25000
O O_66_2 0.16431 0.08216 0.12870

_iza_sc_Energy_eV_TO2 = 0.237339

_iza_sc_FrameworkDensity = 19.132894

_iza_sc_avgTD10 = 813.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 47 67 93 129 172 215 259 317 382 442 504 
1 4 10 21 34 50 72 100 132 171 221 269 323 380 441 513 
1 4 9 18 30 46 67 95 133 168 211 264 318 376 440 511 
1 4 10 21 36 57 84 114 147 184 227 277 328 384 455 531 
1 4 9 16 26 41 62 90 126 166 203 242 295 362 433 500 
1 4 9 19 35 56 81 110 146 185 223 265 323 391 451 517

loop_
_iza_sc_VertexSymbols
4.6.4.7_{2}.4.8_{2}
4.6.4.7_{4}.7_{2}.8
4.4.4.6.8_{2}.8_{2}
4.6.4.8_{3}.7_{3}.8_{2}
4.6.4.6.4.8
4.4.4.6.12.24_{2}

#MMJT_TO_anneal_parms 60 25.154732976 13.734465603 0.473839188 0.412665244 0.052570451 0.332741601 0.340534496 0.143701935 0.356973653 0.471428393 0.146059308 0.189145170 0.260673551 0.055462568 0.331536177 0.557185973 0.136384468 0.200390080 0.157573832 0.137424764 0.450569677 0.464703951 0.116660310 0.404985886 0.355881108 0.101979200 0.495364815 0.393425267 -0.044548936 0.322597424 0.309627978 0.333553111 0.402177043 0.154070600 0.266462161 0.300149586 0.081327073 0.392135653 0.502727935 0.302217977 0.483888797 0.127802243 0.289030134 0.092437661 0.160208813 0.189613773 0.100561560 0.184507635 0.258143593 -0.063112200 0.333089935 0.568537263 0.599222885 0.096165759 0.578267258 0.081446506 0.222907502 0.177481280 0.082155460 0.128704147 0.237338961
# 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 0 4
# 3 35 3
# 3 0 5
# 3 7 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 37 5