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194_6_146600105 Dupes Run TOTOPOL

Structure Data

Name

194_6_146600105

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

15.747

UC volume (Å³)

9144.324

avg. TD₁₀

716

Lattice Parameters

23.536

19.062

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 45 64 87 117 151 185 222 265 311 356 403
VS T1	4.4.4.6.6.12
CS T2	1 4 10 20 31 44 66 94 120 147 181 220 261 306 357 412
VS T2	4.6_{2}.4.8_{3}.8_{2}.8_{2}
CS T3	1 4 9 18 32 49 69 92 117 146 181 220 262 309 358 406
VS T3	4.6.4.6.4.8

Topological Spheres data

D_i	D_f	D_sf
9.21	7.49	3.24

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_146600105_bgbmin.cif
# energy = 0.006369
#FD = 15.75 T-atoms/1000 Angstroms^3

_cell_length_a           23.5359
_cell_length_b           23.5359
_cell_length_c           19.0616
_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 0.26601 0.40397 0.16560
O O_11_1 0.26813 0.40015 0.25000
O O_11_2 0.21225 0.42451 0.14278
O O_12_1 0.33790 0.45773 0.13698
O O_13_1 0.24609 0.33312 0.13320
Si Si2 0.39665 0.46896 0.08432
O O_22_1 0.45901 0.54099 0.09828
O O_24_1 0.41741 0.41384 0.09835
O O_24_2 0.46366 0.37204 -0.00412
Si Si3 0.20220 0.27598 0.07783
O O_33_1 0.12539 0.25078 0.09154
O O_35_1 0.21525 0.21513 0.08890
O O_35_2 0.22153 0.30450 -0.00146
Si Si4 0.47188 0.39376 0.07744
O O_44_1 0.54470 0.45530 0.09079
O O_46_1 0.46144 0.33262 0.12571
Si Si5 0.27690 0.20314 0.08091
O O_55_1 0.25338 0.12669 0.09647
O O_56_1 0.33396 0.24953 0.13594
Si Si6 0.40534 0.27015 0.16827
O O_66_1 0.40763 0.29000 0.25000
O O_66_2 0.41913 0.20957 0.16161

_iza_sc_Energy_eV_TO2 = 0.006369

_iza_sc_FrameworkDensity = 15.747499

_iza_sc_avgTD10 = 715.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 31 44 66 94 120 147 181 220 261 306 357 412 
1 4 9 18 32 49 69 92 117 146 181 220 262 309 358 406 
1 4 9 17 29 45 64 87 117 151 185 222 265 311 356 403 
1 4 9 18 32 49 69 92 117 146 181 220 262 309 358 406 
1 4 9 17 29 45 64 87 117 151 185 222 265 311 356 403 
1 4 10 20 31 44 66 94 120 147 181 220 261 306 357 412

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{3}.8_{2}.8_{2}
4.6.4.6.4.8
4.4.4.6.6.12
4.6.4.6.4.8
4.4.4.6.6.12
4.6_{2}.4.8_{3}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 60 23.535879199 19.061602451 0.266010636 0.403970774 0.165599430 0.396653083 0.468961097 0.084321226 0.202202661 0.275975776 0.077831124 0.471876457 0.393763727 0.077442823 0.276898880 0.203138282 0.080910783 0.405339669 0.270148888 0.168271890 0.268130154 0.400147970 0.424507652 0.142780950 0.337904750 0.457727348 0.136982135 0.246094966 0.333115643 0.133196518 0.540989502 0.098282180 0.417409271 0.413835593 0.098347631 0.463661803 0.372037869 -0.004121134 0.250784567 0.091540617 0.215248152 0.215133744 0.088899709 0.221525896 0.304500510 -0.001461668 0.455303653 0.090792845 0.461439402 0.332624225 0.125711408 0.126688198 0.096473737 0.333963226 0.249534181 0.135940763 0.407633146 0.289996276 0.209566921 0.161606721 0.006369487
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 26 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 0 3
# 1 7 3
# 2 35 2
# 2 0 4
# 2 7 4
# 3 34 3
# 3 0 5
# 4 37 4
# 4 0 5
# 5 26 5
# 5 37 5