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194_6_103134317 Dupes Run TOTOPOL

Structure Data

Name

194_6_103134317

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

21.442

UC volume (Å³)

6715.771

avg. TD₁₀

813

Lattice Parameters

15.133

33.862

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 15 29 49 73 101 132 168 212 259 306 358 417 486
VS T1	4.4.4.6.4.6_{2}
CS T2	1 4 9 16 27 46 73 104 135 165 200 247 307 375 442 503
VS T2	4.6.4.6.4.10_{2}
CS T3	1 4 9 18 33 53 75 99 130 171 221 275 327 379 438 504
VS T3	4.4.4.6.8_{2}.12_{2}
CS T4	1 4 10 20 33 49 70 97 131 173 221 273 327 380 435 498
VS T4	4.4.6.6.6.10_{2}
CS T5	1 4 10 19 31 48 70 100 139 178 214 257 311 371 434 493
VS T5	4.4.6.6.10.10_{2}
CS T6	1 4 10 19 33 55 82 111 142 179 225 273 318 364 422 499
VS T6	4.6.4.6.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
6.83	1.59	1.57

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103134317_bgbmin.cif
# energy = 0.212417
#FD = 21.44 T-atoms/1000 Angstroms^3

_cell_length_a           15.1330
_cell_length_b           15.1330
_cell_length_c           33.8622
_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 0.34953 0.46459 0.00352
O O_11_1 0.42080 0.42080 0.00000
O O_11_2 0.41407 0.58593 0.01315
O O_12_1 0.28165 0.39624 0.03916
O O_13_1 0.30501 0.43880 -0.04044
Si Si2 0.27612 0.36970 0.08574
O O_22_1 0.20814 0.41628 0.10746
O O_23_1 0.38900 0.38504 0.10322
O O_24_1 0.21195 0.25386 0.09088
Si Si3 0.46172 0.33095 0.08694
O O_33_1 0.58244 0.41756 0.09199
O O_33_2 0.44031 0.22016 0.10709
Si Si4 0.17700 0.17980 0.12754
O O_44_1 0.05613 0.11226 0.12436
O O_44_2 0.23230 0.11615 0.12196
O O_45_1 0.20324 0.22744 0.17134
Si Si5 0.28175 0.24308 0.20631
O O_55_1 0.22799 0.22166 0.25000
O O_55_2 0.32901 0.16451 0.20008
O O_56_1 0.36002 0.36797 0.20184
Si Si6 0.33488 0.46611 0.20413
O O_66_1 0.33465 0.49043 0.25000
O O_66_2 0.42966 0.57034 0.18435
O O_66_3 0.22032 0.44065 0.18770

_iza_sc_Energy_eV_TO2 = 0.212417

_iza_sc_FrameworkDensity = 21.442126

_iza_sc_avgTD10 = 811.667

loop_
_iza_sc_CoordinationSequence
1 4 8 15 29 49 73 101 132 168 212 259 306 358 417 486 
1 4 10 19 31 48 70 100 139 178 214 257 311 371 434 493 
1 4 10 19 33 55 82 111 142 179 225 273 318 364 422 499 
1 4 10 20 33 49 70 97 131 173 221 273 327 380 435 498 
1 4 9 18 33 53 75 99 130 171 221 275 327 379 438 504 
1 4 9 16 27 46 73 104 135 165 200 247 307 375 442 503

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{2}
4.4.6.6.10.10_{2}
4.6.4.6.6.6_{2}
4.4.6.6.6.10_{2}
4.4.4.6.8_{2}.12_{2}
4.6.4.6.4.10_{2}

#MMJT_TO_anneal_parms 61 15.132972833 33.862227164 0.349530526 0.464585152 0.003524093 0.276122211 0.369697265 0.085735172 0.461716308 0.330951293 0.086941059 0.176999401 0.179804036 0.127543736 0.281748347 0.243079692 0.206305256 0.334882801 0.466107411 0.204125455 0.420795500 0.585931886 0.013154929 0.281650379 0.396235877 0.039155479 0.305014475 0.438796002 -0.040435350 0.416276691 0.107455039 0.389003197 0.385044886 0.103218770 0.211948439 0.253859530 0.090883031 0.417562541 0.091989991 0.220156750 0.107093911 0.112260985 0.124361123 0.116150715 0.121962449 0.203242923 0.227439023 0.171339597 0.227992410 0.221662461 0.164506315 0.200075528 0.360017346 0.367969391 0.201835756 0.334654360 0.490425281 0.570344654 0.184346718 0.440648365 0.187700301 0.212417167
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 37 2
# 3 35 3
# 3 37 3
# 3 0 4
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5