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194_6_100407932 Dupes Run TOTOPOL

Structure Data

Name

194_6_100407932

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

18.226

UC volume (Å³)

7900.814

avg. TD₁₀

729

Lattice Parameters

22.863

17.454

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 17 25 39 56 76 106 146 187 225 267 317 376 434
VS T1	4.4.6.6_{2}.6_{2}.6_{2}
CS T2	1 4 10 17 25 40 61 86 115 151 192 233 283 333 383 450
VS T2	4.4.6_{2}.6_{2}.6_{2}.6_{4}
CS T3	1 4 9 18 33 50 68 95 131 170 208 247 302 373 443 505
VS T3	4.6_{2}.4.8.4.12
CS T4	1 4 9 17 27 39 59 88 118 144 176 225 283 339 389 439
VS T4	4.4.4.6_{3}.6.12_{4}
CS T5	1 4 10 18 27 43 69 100 128 156 196 247 303 359 410 468
VS T5	4.4.6.8_{2}.6_{3}.8
CS T6	1 4 10 19 30 48 73 97 126 164 204 253 307 358 423 496
VS T6	4.4.6.6_{3}.6_{3}.12_{2}

Topological Spheres data

D_i	D_f	D_sf
9.18	6.39	2.70

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100407932_bgbmin.cif
# energy = 0.294639
#FD = 18.23 T-atoms/1000 Angstroms^3

_cell_length_a           22.8626
_cell_length_b           22.8626
_cell_length_c           17.4538
_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 0.45885 0.40864 0.07255
O O_11_1 0.43737 0.43737 0.00000
O O_11_2 0.53209 0.46791 0.10335
O O_12_1 0.40110 0.38866 0.13985
O O_13_1 0.34316 0.46475 -0.04463
Si Si2 0.32813 0.38261 0.16382
O O_22_1 0.33250 0.41693 0.25000
O O_23_1 0.29657 0.40525 0.09052
O O_24_1 0.27393 0.30612 0.17249
Si Si3 0.27384 0.41146 0.00000
O O_33_1 0.21926 0.43852 0.00214
O O_35_1 0.24250 0.34419 -0.05765
Si Si4 0.19306 0.27025 0.17597
O O_44_1 0.16868 0.22256 0.25000
O O_44_2 0.15967 0.31935 0.17463
O O_46_1 0.16554 0.22433 0.10740
Si Si5 0.26243 0.19461 0.05039
O O_55_1 0.24271 0.24271 0.00000
O O_55_2 0.25562 0.12781 0.01115
O O_56_1 0.20753 0.15959 0.12735
Si Si6 0.13516 0.14975 0.09118
O O_66_1 0.12921 0.12921 0.00000
O O_66_2 0.05845 0.11689 0.13299

_iza_sc_Energy_eV_TO2 = 0.294639

_iza_sc_FrameworkDensity = 18.226002

_iza_sc_avgTD10 = 727.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 50 68 95 131 170 208 247 302 373 443 505 
1 4 10 18 27 43 69 100 128 156 196 247 303 359 410 468 
1 4 10 19 30 48 73 97 126 164 204 253 307 358 423 496 
1 4 9 17 27 39 59 88 118 144 176 225 283 339 389 439 
1 4 10 17 25 40 61 86 115 151 192 233 283 333 383 450 
1 4 10 17 25 39 56 76 106 146 187 225 267 317 376 434

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8.4.12
4.4.6.8_{2}.6_{3}.8
4.4.6.6_{3}.6_{3}.12_{2}
4.4.4.6_{3}.6.12_{4}
4.4.6_{2}.6_{2}.6_{2}.6_{4}
4.4.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 58 22.862565877 17.453820703 0.458850713 0.408639766 0.072545516 0.328131499 0.382606561 0.163815011 0.273843877 0.411461488 0.000000154 0.193064463 0.270250852 0.175973319 0.262425193 0.194607699 0.050394361 0.135158482 0.149751604 0.091178063 0.437372143 0.467907503 0.103349693 0.401100573 0.388660570 0.139852010 0.343155921 0.464752813 -0.044629842 0.332496039 0.416925722 0.296572104 0.405253890 0.090522433 0.273929071 0.306124860 0.172493664 0.438523637 0.002143287 0.242495359 0.344185154 -0.057649631 0.168681159 0.222559547 0.319349796 0.174633281 0.165536323 0.224332145 0.107397382 0.242706676 0.127810275 0.011150704 0.207527854 0.159589933 0.127345927 0.129211033 0.116893541 0.132991585 0.294639049
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 35 2
# 2 7 4
# 3 26 3
# 3 35 3
# 3 0 5
# 4 7 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5