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194_6_100420437 Dupes Run TOTOPOL

Structure Data

Name

194_6_100420437

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

17.437

UC volume (Å³)

8258.347

avg. TD₁₀

706

Lattice Parameters

21.455

20.715

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 17 33 44 68 86 117 149 177 222 266 330 369 418
VS T1	4.4.5.5_{2}.5_{2}.5_{2}
CS T2	1 4 10 19 30 43 60 81 108 151 213 276 323 354 381 415
VS T2	4.8.4.8_{4}.5.6
CS T3	1 4 9 16 29 47 65 91 120 142 163 195 246 307 373 435
VS T3	4.5_{2}.4.8.4.18_{13}
CS T4	1 4 10 18 29 46 62 78 108 152 195 236 286 335 380 421
VS T4	4.4.5.8_{2}.8_{2}.8_{2}
CS T5	1 4 9 17 29 43 58 81 118 157 193 237 288 342 390 428
VS T5	4.4.4.5.8.18_{5}
CS T6	1 4 10 17 28 45 67 93 112 143 181 214 262 313 372 437
VS T6	4.4.5.8.12.18_{5}

Topological Spheres data

D_i	D_f	D_sf
10.12	5.42	2.94

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100420437_bgbmin.cif
# energy = 0.261536
#FD = 17.44 T-atoms/1000 Angstroms^3

_cell_length_a           21.4553
_cell_length_b           21.4553
_cell_length_c           20.7154
_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 0.39469 0.46952 0.03386
O O_11_1 0.44247 0.44247 0.00000
O O_11_2 0.44175 0.55825 0.02889
O O_12_1 0.37627 0.44155 0.11529
O O_13_1 0.43016 0.33104 0.02098
Si Si2 0.35306 0.37493 0.17403
O O_22_1 0.38211 0.40258 0.25000
O O_23_1 0.38013 0.31968 0.14592
O O_24_1 0.26611 0.32544 0.17879
Si Si3 0.35714 0.30130 0.06876
O O_35_1 0.29322 0.32328 0.05594
O O_35_2 0.21762 0.30938 -0.05031
Si Si4 0.19372 0.24619 0.17943
O O_44_1 0.17442 0.21793 0.25000
O O_44_2 0.12594 0.25189 0.15427
O O_46_1 0.19896 0.18119 0.14529
Si Si5 0.20975 0.29364 0.02741
O O_55_1 0.16703 0.33407 0.05499
O O_56_1 0.16253 0.20827 0.04258
Si Si6 0.13932 0.14119 0.09041
O O_66_1 0.05726 0.11451 0.11582
O O_66_2 0.14500 0.07250 0.06157

_iza_sc_Energy_eV_TO2 = 0.261536

_iza_sc_FrameworkDensity = 17.436930

_iza_sc_avgTD10 = 704.500

loop_
_iza_sc_CoordinationSequence
1 4 9 16 29 47 65 91 120 142 163 195 246 307 373 435 
1 4 10 17 28 45 67 93 112 143 181 214 262 313 372 437 
1 4 10 17 33 44 68 86 117 149 177 222 266 330 369 418 
1 4 9 17 29 43 58 81 118 157 193 237 288 342 390 428 
1 4 10 18 29 46 62 78 108 152 195 236 286 335 380 421 
1 4 10 19 30 43 60 81 108 151 213 276 323 354 381 415

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.8.4.18_{13}
4.4.5.8.12.18_{5}
4.4.5.5_{2}.5_{2}.5_{2}
4.4.4.5.8.18_{5}
4.4.5.8_{2}.8_{2}.8_{2}
4.8.4.8_{4}.5.6

#MMJT_TO_anneal_parms 59 21.455301237 20.715365743 0.394692502 0.469517607 0.033861229 0.353058571 0.374932744 0.174031918 0.357144745 0.301296875 0.068756313 0.193721213 0.246190844 0.179432895 0.209748126 0.293635968 0.027408763 0.139321747 0.141187672 0.090412144 0.442465338 0.558245240 0.028893045 0.376271757 0.441549629 0.115287077 0.430156423 0.331037521 0.020978944 0.382112873 0.402579536 0.380134760 0.319678249 0.145918787 0.266108304 0.325435929 0.178787211 0.293223426 0.323278347 0.055940558 0.217621135 0.309381088 -0.050311958 0.174417445 0.217932146 0.251886949 0.154272493 0.198961921 0.181192774 0.145287462 0.334067123 0.054993082 0.162530556 0.208272503 0.042582760 0.114510509 0.115822982 0.072501111 0.061568316 0.261536064
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 0 4
# 2 7 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 35 4
# 4 0 5
# 5 35 5
# 5 37 5