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194_6_100442899 Dupes Run TOTOPOL

Structure Data

Name

194_6_100442899

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.30

FD (T/1000 Å³)

15.526

UC volume (Å³)

9274.697

avg. TD₁₀

546

Lattice Parameters

26.838

14.869

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 14 24 37 52 69 94 122 147 179 214 245 294 348
VS T1	4.4.4.4_{2}.4_{2}.7_{2}
CS T2	1 4 8 14 19 27 42 56 74 104 135 167 211 263 320 369
VS T2	4.4.4.7_{3}.4.7_{3}
CS T3	1 4 7 11 22 38 55 75 97 121 145 163 194 244 293 336
VS T3	4.4_{2}.4.18_{32}.4_{2}.8
CS T4	1 4 9 17 25 35 54 76 98 119 145 190 232 255 287 340
VS T4	4.8.4.12.4_{2}.8
CS T5	1 4 9 15 20 27 42 64 80 92 122 182 250 298 330 362
VS T5	4.4.4.6.6_{2}.6_{2}
CS T6	1 4 9 16 26 38 49 63 89 127 161 184 216 266 323 370
VS T6	4.4_{2}.7_{2}.12.7_{4}.8

Topological Spheres data

D_i	D_f	D_sf
10.43	8.28	3.53

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100442899_bgbmin.cif
# energy = 0.295982
#FD = 15.53 T-atoms/1000 Angstroms^3

_cell_length_a           26.8376
_cell_length_b           26.8376
_cell_length_c           14.8690
_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 0.47908 0.41109 0.00546
O O_11_1 0.45253 0.45253 0.00000
O O_11_2 0.54916 0.45084 -0.00879
O O_12_1 0.46170 0.37605 0.10282
O O_13_1 0.44507 0.36624 -0.07565
Si Si2 0.40195 0.32487 0.14840
O O_22_1 0.41477 0.30937 0.25000
O O_23_1 0.35770 0.35102 0.16187
O O_24_1 0.37625 0.26819 0.08133
Si Si3 0.33353 0.37455 0.08478
O O_33_1 0.34661 0.34661 0.00000
O O_34_1 0.26478 0.34908 0.09271
Si Si4 0.22798 0.33298 0.00000
O O_44_1 0.16865 0.33730 0.01282
O O_45_1 0.21566 0.26968 -0.03387
Si Si5 0.21046 0.15613 0.04788
O O_55_1 0.23887 0.11943 0.06757
O O_56_1 0.17183 0.14399 0.14704
O O_56_2 0.13341 0.17500 0.04899
Si Si6 0.10955 0.11366 0.10336
O O_66_1 0.05278 0.10555 0.16038
O O_66_2 0.09973 0.04986 0.06164

_iza_sc_Energy_eV_TO2 = 0.295982

_iza_sc_FrameworkDensity = 15.526082

_iza_sc_avgTD10 = 545.500

loop_
_iza_sc_CoordinationSequence
1 4 7 11 22 38 55 75 97 121 145 163 194 244 293 336 
1 4 9 17 25 35 54 76 98 119 145 190 232 255 287 340 
1 4 7 14 24 37 52 69 94 122 147 179 214 245 294 348 
1 4 9 16 26 38 49 63 89 127 161 184 216 266 323 370 
1 4 8 14 19 27 42 56 74 104 135 167 211 263 320 369 
1 4 9 15 20 27 42 64 80 92 122 182 250 298 330 362

loop_
_iza_sc_VertexSymbols
4.4_{2}.4.18_{32}.4_{2}.8
4.8.4.12.4_{2}.8
4.4.4.4_{2}.4_{2}.7_{2}
4.4_{2}.7_{2}.12.7_{4}.8
4.4.4.7_{3}.4.7_{3}
4.4.4.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 58 26.837644414 14.868980509 0.479078235 0.411094184 0.005460864 0.401952537 0.324872205 0.148397226 0.333533657 0.374554143 0.084784274 0.227983103 0.332976723 0.000000031 0.210463076 0.156133462 0.047881689 0.109550978 0.113660683 0.103355675 0.452534452 0.450835723 -0.008786498 0.461704141 0.376052933 0.102817218 0.445066360 0.366242381 -0.075650848 0.414766984 0.309367603 0.357704676 0.351023867 0.161867240 0.376253840 0.268192180 0.081325677 0.346608035 0.264775640 0.349083210 0.092708983 0.337300224 0.012815155 0.215663768 0.269675456 -0.033870951 0.119433157 0.067571420 0.171832787 0.143987373 0.147044015 0.133407481 0.175001342 0.048994078 0.105551652 0.160377223 0.049864213 0.061642855 0.295982095
# 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 7 3
# 2 7 2
# 2 0 3
# 3 35 3
# 3 7 4
# 4 37 4
# 4 0 5
# 4 7 5
# 5 35 5
# 5 37 5