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194_6_100355345 Dupes Run TOTOPOL

Structure Data

Name

194_6_100355345

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

14.757

UC volume (Å³)

9757.821

avg. TD₁₀

616

Lattice Parameters

27.581

14.812

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 30 44 62 79 94 116 153 202 248 294 356 421
VS T1	4.4.4.8.8.12
CS T2	1 4 7 11 22 38 54 76 105 134 157 178 214 260 305 355
VS T2	4.4_{2}.4.18_{32}.4_{2}.8
CS T3	1 4 9 17 29 41 51 69 101 136 164 194 238 288 338 388
VS T3	4.4_{2}.7_{2}.12_{2}.7_{4}.8
CS T4	1 4 7 14 25 38 53 72 100 131 156 189 227 264 313 367
VS T4	4.4.4.4_{2}.4_{2}.7_{2}
CS T5	1 4 9 18 30 45 60 77 101 127 154 193 245 305 363 411
VS T5	4.4.4.7_{3}.7_{3}.8
CS T6	1 4 9 17 25 37 59 81 102 127 161 206 241 269 314 370
VS T6	4.8.4.12_{2}.4_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
11.00	8.67	3.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100355345_bgbmin.cif
# energy = 0.211993
#FD = 14.76 T-atoms/1000 Angstroms^3

_cell_length_a           27.5811
_cell_length_b           27.5811
_cell_length_c           14.8115
_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 0.41384 0.47940 0.00897
O O_11_1 0.45446 0.45446 0.00000
O O_11_2 0.45175 0.54825 0.00733
O O_12_1 0.37307 0.45321 0.09849
O O_13_1 0.45196 0.37608 0.07978
Si Si2 0.32778 0.39409 0.15021
O O_22_1 0.31567 0.40989 0.25000
O O_23_1 0.35637 0.35369 0.16342
O O_24_1 0.26672 0.36032 0.09483
Si Si3 0.38367 0.33869 0.08139
O O_33_1 0.35411 0.35411 0.00000
O O_34_1 0.37040 0.27386 0.08038
Si Si4 0.22992 0.33783 0.00001
O O_44_1 0.17386 0.34773 -0.00136
O O_45_1 0.21719 0.27408 -0.02395
Si Si5 0.21905 0.15837 0.00520
O O_55_1 0.24413 0.12207 0.03451
O O_56_1 0.16177 0.13100 0.07359
O O_56_2 0.15335 0.21004 0.10422
Si Si6 0.12706 0.14825 0.14324
O O_66_1 0.14312 0.14794 0.25000
O O_66_2 0.05862 0.11724 0.12734

_iza_sc_Energy_eV_TO2 = 0.211993

_iza_sc_FrameworkDensity = 14.757415

_iza_sc_avgTD10 = 615.167

loop_
_iza_sc_CoordinationSequence
1 4 7 11 22 38 54 76 105 134 157 178 214 260 305 355 
1 4 9 17 25 37 59 81 102 127 161 206 241 269 314 370 
1 4 7 14 25 38 53 72 100 131 156 189 227 264 313 367 
1 4 9 17 29 41 51 69 101 136 164 194 238 288 338 388 
1 4 9 18 30 45 60 77 101 127 154 193 245 305 363 411 
1 4 9 18 30 44 62 79 94 116 153 202 248 294 356 421

loop_
_iza_sc_VertexSymbols
4.4_{2}.4.18_{32}.4_{2}.8
4.8.4.12_{2}.4_{2}.8_{2}
4.4.4.4_{2}.4_{2}.7_{2}
4.4_{2}.7_{2}.12_{2}.7_{4}.8
4.4.4.7_{3}.7_{3}.8
4.4.4.8.8.12

#MMJT_TO_anneal_parms 58 27.581059882 14.811521587 0.413836019 0.479396233 0.008972162 0.327779684 0.394090118 0.150208535 0.383665069 0.338688060 0.081393523 0.229920296 0.337831256 0.000011261 0.219054298 0.158372800 0.005197518 0.127056572 0.148248699 0.143242831 0.454463102 0.548252099 0.007332949 0.373072955 0.453207123 0.098494812 0.451956182 0.376082133 0.079782751 0.315673121 0.409886467 0.356365144 0.353692395 0.163417993 0.266718001 0.360315341 0.094833220 0.354111515 0.370397305 0.273859384 0.080375688 0.347728816 -0.001362725 0.217189726 0.274083510 -0.023949208 0.122065265 0.034505493 0.161774720 0.130999166 0.073586538 0.153345140 0.210039284 0.104215488 0.143120349 0.147935843 0.117240278 0.127343198 0.211993117
# 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 7 2
# 2 7 3
# 3 35 3
# 3 7 4
# 4 37 4
# 4 0 5
# 4 7 5
# 5 26 5
# 5 35 5