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194_6_100612491 Dupes Run TOTOPOL

Structure Data

Name

194_6_100612491

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

20.978

UC volume (Å³)

6864.328

avg. TD₁₀

826

Lattice Parameters

20.542

18.784

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 27 47 78 115 152 189 230 279 338 407 487 574
VS T1	4.4.4.6.8.8_{2}
CS T2	1 4 9 17 29 45 64 85 111 148 199 258 317 377 440 502
VS T2	4.4.4.8.6.8_{2}
CS T3	1 4 10 21 37 58 83 111 150 198 246 303 369 437 510 584
VS T3	4.6_{2}.4.10_{2}.6.6_{2}
CS T4	1 4 9 18 33 52 76 110 151 193 235 277 328 399 486 578
VS T4	4.4.4.6_{2}.6_{2}.8
CS T5	1 4 10 19 32 53 79 106 136 176 229 286 349 418 485 559
VS T5	4.4.6.8.8_{2}.8_{2}
CS T6	1 4 9 18 31 44 60 86 119 154 196 247 304 370 436 494
VS T6	4.4.4.8_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
7.32	3.29	2.02

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100612491_bgbmin.cif
# energy = 0.270465
#FD = 20.98 T-atoms/1000 Angstroms^3

_cell_length_a           20.5418
_cell_length_b           20.5418
_cell_length_c           18.7841
_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 0.45062 0.41230 0.07537
O O_11_1 0.40970 0.40970 0.00000
O O_11_2 0.50198 0.49802 0.09213
O O_12_1 0.39683 0.38577 0.14374
O O_13_1 0.50079 0.36993 0.07215
Si Si2 0.36500 0.30322 0.17112
O O_22_1 0.39994 0.29722 0.25000
O O_24_1 0.36820 0.25589 0.10053
O O_25_1 0.28069 0.27294 0.18260
Si Si3 0.33537 0.51493 0.00000
O O_33_1 0.41229 0.58771 0.03899
O O_33_2 0.26781 0.53561 -0.01580
O O_34_1 0.42706 0.29444 -0.03246
Si Si4 0.34485 0.24820 0.01314
O O_44_1 0.28372 0.28372 0.00000
O O_44_2 0.31068 0.15534 -0.00399
Si Si5 0.23693 0.18432 0.18303
O O_55_1 0.17802 0.15515 0.25000
O O_55_2 0.28773 0.14386 0.18460
O O_56_1 0.20393 0.16774 0.10846
Si Si6 0.12487 0.12705 0.08427
O O_66_1 0.12675 0.12675 0.00000
O O_66_2 0.08598 0.17197 0.11403
O O_66_3 0.08628 0.04314 0.11543

_iza_sc_Energy_eV_TO2 = 0.270465

_iza_sc_FrameworkDensity = 20.978045

_iza_sc_avgTD10 = 824.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 52 76 110 151 193 235 277 328 399 486 578 
1 4 10 19 32 53 79 106 136 176 229 286 349 418 485 559 
1 4 9 16 27 47 78 115 152 189 230 279 338 407 487 574 
1 4 10 21 37 58 83 111 150 198 246 303 369 437 510 584 
1 4 9 18 31 44 60 86 119 154 196 247 304 370 436 494 
1 4 9 17 29 45 64 85 111 148 199 258 317 377 440 502

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.6_{2}.8
4.4.6.8.8_{2}.8_{2}
4.4.4.6.8.8_{2}
4.6_{2}.4.10_{2}.6.6_{2}
4.4.4.8_{2}.6.8
4.4.4.8.6.8_{2}

#MMJT_TO_anneal_parms 59 20.541766166 18.784138407 0.450620952 0.412302696 0.075370172 0.364995747 0.303222639 0.171119069 0.335371518 0.514929512 0.000000121 0.344849025 0.248196815 0.013141231 0.236931841 0.184319214 0.183028366 0.124872253 0.127046456 0.084267580 0.409702544 0.498022125 0.092129531 0.396828244 0.385770878 0.143737462 0.500785854 0.369928065 0.072145435 0.399935105 0.297222178 0.368196837 0.255889763 0.100533452 0.280688819 0.272940485 0.182601193 0.587708663 0.038992976 0.535611904 -0.015804623 0.427060072 0.294441989 -0.032458178 0.283716030 0.155341818 -0.003991044 0.178021652 0.155147398 0.143863460 0.184596116 0.203932195 0.167735446 0.108455983 0.126752921 0.171967804 0.114034392 0.043138450 0.115431640 0.270464699
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 34 2
# 2 35 2
# 2 7 3
# 3 7 3
# 3 37 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5