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194_6_109672952 Dupes Run TOTOPOL

Structure Data

Name

194_6_109672952

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

23.221

UC volume (Å³)

6201.441

avg. TD₁₀

968

Lattice Parameters

20.344

17.302

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 61 86 121 167 216 263 313 377 459 550 638
VS T1	4.6.6.6.6.8
CS T2	1 4 10 21 36 58 91 124 153 197 263 333 395 456 531 624
VS T2	4.8_{3}.4.8_{4}.6.6_{2}
CS T3	1 4 10 22 41 64 90 126 177 232 279 328 398 487 576 657
VS T3	4.6.4.8_{2}.6.8_{4}
CS T4	1 4 10 22 41 63 89 125 170 219 268 323 396 480 561 641
VS T4	4.4.6.8_{2}.6.8_{3}
CS T5	1 4 8 14 26 45 72 110 152 186 219 272 346 423 496 570
VS T5	4.4.4.6.4.6
CS T6	1 4 10 20 35 60 94 127 158 197 250 314 384 454 522 600
VS T6	4.6_{2}.4.8_{4}.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.87	1.90	1.90

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_109672952_bgbmin.cif
# energy = 0.283884
#FD = 23.22 T-atoms/1000 Angstroms^3

_cell_length_a           20.3436
_cell_length_b           20.3436
_cell_length_c           17.3024
_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 0.14335 0.14003 0.09253
O O_11_1 0.13615 0.13615 0.00000
O O_11_2 0.08499 0.16998 0.12532
O O_11_3 0.10820 0.05410 0.12304
O O_12_1 0.24014 0.18545 0.11251
Si Si2 0.30716 0.25871 0.15989
O O_22_1 0.29146 0.23901 0.25000
O O_23_1 0.28435 0.31421 0.12746
O O_24_1 0.40339 0.30283 0.14842
Si Si3 0.22882 0.33257 0.16495
O O_33_1 0.20803 0.29591 0.25000
O O_33_2 0.15639 0.31279 0.11165
O O_35_1 0.27374 0.41626 0.17153
Si Si4 0.46072 0.39501 0.11860
O O_44_1 0.54802 0.45198 0.15607
O O_45_1 0.41241 0.44253 0.12576
O O_46_1 0.47482 0.37614 0.03090
Si Si5 0.35647 0.47623 0.16019
O O_55_1 0.37468 0.50623 0.25000
O O_56_1 0.52712 0.34416 -0.09486
Si Si6 0.52510 0.33670 0.00000
O O_66_1 0.61163 0.38837 0.03104
O O_66_2 0.49291 0.24646 0.02368

_iza_sc_Energy_eV_TO2 = 0.283884

_iza_sc_FrameworkDensity = 23.220502

_iza_sc_avgTD10 = 967.333

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 64 90 126 177 232 279 328 398 487 576 657 
1 4 10 21 36 58 91 124 153 197 263 333 395 456 531 624 
1 4 8 14 26 45 72 110 152 186 219 272 346 423 496 570 
1 4 10 22 41 63 89 125 170 219 268 323 396 480 561 641 
1 4 10 20 35 60 94 127 158 197 250 314 384 454 522 600 
1 4 11 24 41 61 86 121 167 216 263 313 377 459 550 638

loop_
_iza_sc_VertexSymbols
4.6.4.8_{2}.6.8_{4}
4.8_{3}.4.8_{4}.6.6_{2}
4.4.4.6.4.6
4.4.6.8_{2}.6.8_{3}
4.6_{2}.4.8_{4}.6.6_{2}
4.6.6.6.6.8

#MMJT_TO_anneal_parms 60 20.343562495 17.302395527 0.143346626 0.140028996 0.092533871 0.307162657 0.258711437 0.159885474 0.228823832 0.332573250 0.164951514 0.460715793 0.395011007 0.118601751 0.356471921 0.476230405 0.160189085 0.525100926 0.336704868 0.000000209 0.136154366 0.169979699 0.125324789 0.054097935 0.123040163 0.240141547 0.185446855 0.112510363 0.291456042 0.239014519 0.284346960 0.314213609 0.127464693 0.403390364 0.302829100 0.148418954 0.208025428 0.295908756 0.312785061 0.111654199 0.273743942 0.416263771 0.171533173 0.451977649 0.156067274 0.412406433 0.442525101 0.125757926 0.474822072 0.376144609 0.030900431 0.374679668 0.506230248 0.527120251 0.344160882 -0.094860636 0.388373428 0.031044206 0.246456486 0.023683391 0.283883677
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 0 3
# 2 26 2
# 2 35 2
# 2 0 4
# 3 34 3
# 3 0 4
# 3 0 5
# 4 26 4
# 4 7 5
# 5 34 5
# 5 37 5