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194_5_3716714 Dupes Run TOTOPOL

Structure Data

Name

194_5_3716714

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

24.118

UC volume (Å³)

4478.040

avg. TD₁₀

955

Lattice Parameters

15.264

22.194

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 22 41 67 100 138 182 232 290 355 423 500 584 675
VS T1	4.6.4.8.6.8_{2}
CS T2	1 4 10 21 37 56 82 115 155 202 255 317 382 458 551 644
VS T2	4.5.4.8_{3}.8.8
CS T3	1 4 10 21 38 60 87 117 154 201 256 323 397 476 553 637
VS T3	4.5.4.8_{3}.6.12
CS T4	1 4 10 19 32 53 82 114 146 180 226 289 366 449 530 616
VS T4	4.6.4.6.5.6
CS T5	1 4 9 18 33 53 77 107 147 195 243 290 344 416 507 608
VS T5	4.4.4.8_{3}.6.8

Topological Spheres data

D_i	D_f	D_sf
5.89	1.06	1.06

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_3716714_bgbmin.cif
# energy = 0.224755
#FD = 24.12 T-atoms/1000 Angstroms^3

_cell_length_a           15.2636
_cell_length_b           15.2636
_cell_length_c           22.1944
_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 0.33179 0.45568 0.01603
O O_11_1 0.38528 0.38528 0.00000
O O_11_2 0.42266 0.57734 0.01560
O O_11_3 0.21823 0.43646 -0.01267
O O_12_1 0.30114 0.41375 0.08150
Si Si2 0.36728 0.44288 0.13917
O O_22_1 0.43707 0.56293 0.13660
O O_23_1 0.43220 0.38626 0.15189
O O_25_1 0.29276 0.41232 0.19200
Si Si3 0.36228 0.27208 0.17777
O O_33_1 0.32642 0.26901 0.25000
O O_33_2 0.42520 0.21260 0.17417
O O_34_1 0.27251 0.22351 0.12534
Si Si4 0.18588 0.18404 0.07088
O O_44_1 0.22278 0.22278 0.00000
O O_44_2 0.11235 0.22471 0.09079
O O_44_3 0.12395 0.06197 0.07257
Si Si5 0.32826 0.48354 0.25000
O O_55_1 0.44968 0.55032 0.25000
O O_55_2 0.27706 0.55412 0.25000

_iza_sc_Energy_eV_TO2 = 0.224755

_iza_sc_FrameworkDensity = 24.117694

_iza_sc_avgTD10 = 954.333

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 67 100 138 182 232 290 355 423 500 584 675 
1 4 10 21 38 60 87 117 154 201 256 323 397 476 553 637 
1 4 10 21 37 56 82 115 155 202 255 317 382 458 551 644 
1 4 9 18 33 53 77 107 147 195 243 290 344 416 507 608 
1 4 10 19 32 53 82 114 146 180 226 289 366 449 530 616

loop_
_iza_sc_VertexSymbols
4.6.4.8.6.8_{2}
4.5.4.8_{3}.6.12
4.5.4.8_{3}.8.8
4.4.4.8_{3}.6.8
4.6.4.6.5.6

#MMJT_TO_anneal_parms 46 15.263596067 22.194410083 0.331791885 0.455680701 0.016028365 0.367276304 0.442879143 0.139172919 0.362276032 0.272080201 0.177772158 0.185882563 0.184035786 0.070880647 0.328259109 0.483535582 0.385275108 0.577340633 0.015604145 0.436462828 -0.012674769 0.301143589 0.413748631 0.081499368 0.562931925 0.136599354 0.432201390 0.386257315 0.151888810 0.292756755 0.412316314 0.191998809 0.326422268 0.269008618 0.212601857 0.174173386 0.272511739 0.223510448 0.125341341 0.222779383 0.224707890 0.090794976 0.061974420 0.072569639 0.550324794 0.554118347 0.224755420
# Graph Descriptor
# 194
# 5
# 0 0 0 0 10 
# 15
# 0 7 0
# 0 34 0
# 0 35 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 0 4
# 2 26 2
# 2 37 2
# 2 0 3
# 3 7 3
# 3 35 3
# 3 37 3
# 4 15 4
# 4 16 4