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194_6_100378535 Dupes Run TOTOPOL

Structure Data

Name

194_6_100378535

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

21.628

UC volume (Å³)

6658.122

avg. TD₁₀

862

Lattice Parameters

20.534

18.234

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 33 57 86 118 152 192 235 280 335 403 480 557
VS T1	4.4.4.6_{2}.4.8_{3}
CS T2	1 4 9 17 30 48 68 89 119 163 212 267 329 385 439 503
VS T2	4.4.4.6_{2}.6_{2}.8_{4}
CS T3	1 4 10 21 37 58 86 119 156 198 242 291 349 415 488 565
VS T3	4.4.8_{2}.8_{4}.8_{3}.8_{6}
CS T4	1 4 10 21 35 49 69 101 136 171 216 271 327 383 449 523
VS T4	4.4.8_{2}.8_{4}.8_{3}.8_{6}
CS T5	1 4 10 21 38 62 92 125 159 195 238 291 352 419 492 568
VS T5	4.6.4.8_{2}.6_{2}.10_{5}
CS T6	1 4 10 21 37 55 72 91 122 170 228 287 344 400 456 517
VS T6	4.6.4.6_{2}.6_{2}.8_{3}

Topological Spheres data

D_i	D_f	D_sf
7.87	2.56	2.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100378535_bgbmin.cif
# energy = 0.237428
#FD = 21.63 T-atoms/1000 Angstroms^3

_cell_length_a           20.5337
_cell_length_b           20.5337
_cell_length_c           18.2342
_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 0.46308 0.39574 0.05837
O O_11_1 0.43582 0.43582 0.00000
O O_11_2 0.54300 0.45700 0.09231
O O_12_1 0.40270 0.36342 0.12427
O O_13_1 0.33138 0.47360 -0.01666
Si Si2 0.34631 0.38546 0.16662
O O_22_1 0.37586 0.41108 0.25000
O O_23_1 0.34072 0.45360 0.12505
O O_24_1 0.26465 0.30961 0.16903
Si Si3 0.33328 0.50858 0.06429
O O_33_1 0.40646 0.59354 0.07020
O O_33_2 0.25554 0.51107 0.07751
Si Si4 0.25370 0.22519 0.17444
O O_44_1 0.29327 0.21848 0.25000
O O_45_1 0.28337 0.20494 0.09887
O O_46_1 0.16585 0.16422 0.17780
Si Si5 0.28961 0.21349 0.00750
O O_55_1 0.30230 0.30230 0.00000
O O_55_2 0.34164 0.17082 -0.01420
O O_56_1 0.21883 0.17062 -0.04950
Si Si6 0.13769 0.14073 0.09563
O O_66_1 0.04837 0.09673 0.09551
O O_66_2 0.16041 0.08021 0.06612

_iza_sc_Energy_eV_TO2 = 0.237428

_iza_sc_FrameworkDensity = 21.627787

_iza_sc_avgTD10 = 860.500

loop_
_iza_sc_CoordinationSequence
1 4 8 16 33 57 86 118 152 192 235 280 335 403 480 557 
1 4 10 21 37 58 86 119 156 198 242 291 349 415 488 565 
1 4 10 21 38 62 92 125 159 195 238 291 352 419 492 568 
1 4 10 21 35 49 69 101 136 171 216 271 327 383 449 523 
1 4 9 17 30 48 68 89 119 163 212 267 329 385 439 503 
1 4 10 21 37 55 72 91 122 170 228 287 344 400 456 517

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8_{3}
4.4.8_{2}.8_{4}.8_{3}.8_{6}
4.6.4.8_{2}.6_{2}.10_{5}
4.4.8_{2}.8_{4}.8_{3}.8_{6}
4.4.4.6_{2}.6_{2}.8_{4}
4.6.4.6_{2}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 59 20.533692487 18.234155892 0.463080030 0.395741766 0.058372756 0.346312573 0.385463694 0.166622697 0.333283978 0.508581286 0.064287210 0.253703795 0.225186327 0.174442591 0.289614937 0.213494977 0.007497926 0.137689288 0.140727669 0.095629448 0.435823048 0.457001795 0.092309784 0.402700614 0.363420202 0.124267057 0.331377422 0.473603502 -0.016662698 0.375862675 0.411080519 0.340722917 0.453602096 0.125054026 0.264649229 0.309613414 0.169032669 0.593541795 0.070203746 0.511072998 0.077505243 0.293270659 0.218483126 0.283373067 0.204937710 0.098867636 0.165854054 0.164217262 0.177801111 0.302302870 0.170818126 -0.014199480 0.218825552 0.170615178 -0.049498234 0.096731966 0.095510743 0.080207022 0.066120068 0.237427602
# 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 34 2
# 2 35 2
# 3 26 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 37 4
# 4 7 5
# 5 35 5
# 5 37 5