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194_6_100423852 Dupes Run TOTOPOL

Structure Data

Name

194_6_100423852

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

17.970

UC volume (Å³)

8013.327

avg. TD₁₀

712

Lattice Parameters

22.713

17.936

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 52 75 97 120 149 187 228 272 325 386 452
VS T1	4_{2}.12_{2}.6.6_{2}.6_{2}.6_{4}
CS T2	1 4 8 14 23 36 56 82 109 138 178 226 271 316 368 422
VS T2	4.4.4_{2}.8.6.10
CS T3	1 4 10 19 29 41 59 87 123 163 206 248 285 320 364 422
VS T3	4_{2}.6.6.6_{2}.6_{2}.8_{4}
CS T4	1 4 9 16 29 44 59 81 115 157 193 229 269 319 380 433
VS T4	4.4.4.6.4.6_{3}
CS T5	1 4 9 18 32 48 67 91 122 163 203 234 270 324 386 438
VS T5	4.4.4.8_{2}.4.8_{3}
CS T6	1 4 9 15 22 34 53 79 111 147 186 227 272 314 352 406
VS T6	4.6.4.6_{2}.4.8_{6}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100423852_bgbmin.cif
# energy = 0.373297
#FD = 17.97 T-atoms/1000 Angstroms^3

_cell_length_a           22.7132
_cell_length_b           22.7132
_cell_length_c           17.9360
_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 0.45779 0.41484 0.06284
O O_11_1 0.39863 0.39863 0.00000
O O_11_2 0.50594 0.49406 0.07154
O O_12_1 0.43263 0.38604 0.14357
O O_13_1 0.38299 0.50201 -0.03525
Si Si2 0.38692 0.41574 0.16926
O O_22_1 0.41063 0.45366 0.25000
O O_23_1 0.38228 0.46255 0.10290
O O_24_1 0.31712 0.35154 0.17567
Si Si3 0.33565 0.46710 0.03367
O O_35_1 0.31761 0.52304 0.05903
O O_36_1 0.27673 0.39596 -0.00630
Si Si4 0.25546 0.36234 0.17139
O O_44_1 0.21755 0.32593 0.25000
O O_45_1 0.28478 0.44939 0.17755
O O_46_1 0.32129 0.21882 -0.09207
Si Si5 0.32798 0.53356 0.14767
O O_55_1 0.41157 0.58843 0.16709
O O_55_2 0.28424 0.56847 0.17391
Si Si6 0.31377 0.22541 0.00000
O O_66_1 0.26118 0.26118 0.00000
O O_66_2 0.28893 0.14446 0.02937

_iza_sc_Energy_eV_TO2 = 0.373297

_iza_sc_FrameworkDensity = 17.970129

_iza_sc_avgTD10 = 710.667

loop_
_iza_sc_CoordinationSequence
1 4 9 15 22 34 53 79 111 147 186 227 272 314 352 406 
1 4 8 14 23 36 56 82 109 138 178 226 271 316 368 422 
1 4 9 16 29 44 59 81 115 157 193 229 269 319 380 433 
1 4 9 18 32 48 67 91 122 163 203 234 270 324 386 438 
1 4 10 19 29 41 59 87 123 163 206 248 285 320 364 422 
1 4 10 19 32 52 75 97 120 149 187 228 272 325 386 452

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.4.8_{6}
4.4.4_{2}.8.6.10
4.4.4.6.4.6_{3}
4.4.4.8_{2}.4.8_{3}
4_{2}.6.6.6_{2}.6_{2}.8_{4}
4_{2}.12_{2}.6.6_{2}.6_{2}.6_{4}

#MMJT_TO_anneal_parms 58 22.713163767 17.935991753 0.457791149 0.414841012 0.062840175 0.386919026 0.415743996 0.169261583 0.335652173 0.467101898 0.033665889 0.255463016 0.362338039 0.171394337 0.327983917 0.533556300 0.147673504 0.313769892 0.225405157 0.000000023 0.398629346 0.494057836 0.071537827 0.432631178 0.386042333 0.143571011 0.382990481 0.502009783 -0.035250453 0.410626453 0.453661281 0.382277033 0.462547742 0.102897229 0.317117796 0.351538214 0.175673719 0.317607565 0.523037863 0.059028957 0.276732951 0.395961625 -0.006296381 0.217547763 0.325934385 0.284783523 0.449390173 0.177550771 0.321291751 0.218819665 -0.092073870 0.588427523 0.167094394 0.568470937 0.173907951 0.261184910 0.144463913 0.029372093 0.373296517
# 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 5
# 3 26 3
# 3 0 4
# 3 7 5
# 4 34 4
# 4 35 4
# 5 7 5
# 5 37 5