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194_6_100609696 Dupes Run TOTOPOL

Structure Data

Name

194_6_100609696

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

21.946

UC volume (Å³)

6561.646

avg. TD₁₀

820

Lattice Parameters

22.419

15.075

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 37 56 75 104 138 174 221 278 337 393 459 539
VS T1	4.5.4.6_{3}.8.12_{2}
CS T2	1 4 10 20 33 53 79 104 134 171 212 267 335 399 458 521
VS T2	4.5.4.6.6.8
CS T3	1 4 9 17 29 49 75 101 131 166 208 260 318 380 442 500
VS T3	4.4.4.6.6.24_{2296}
CS T4	1 4 10 18 30 46 69 102 134 168 215 261 309 376 445 517
VS T4	4.5.4.6_{2}.6.8
CS T5	1 4 10 20 33 50 75 104 133 170 210 262 325 380 444 518
VS T5	4.5.4.8.6.8
CS T6	1 4 10 21 37 58 81 107 139 177 223 279 347 419 479 529
VS T6	4.4.5.6.8.12_{3}

Topological Spheres data

D_i	D_f	D_sf
6.86	5.48	1.16

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100609696_bgbmin.cif
# energy = 0.229248
#FD = 21.95 T-atoms/1000 Angstroms^3

_cell_length_a           22.4191
_cell_length_b           22.4191
_cell_length_c           15.0746
_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 0.46019 0.40977 0.08649
O O_11_1 0.43495 0.43495 0.00000
O O_11_2 0.51932 0.48068 0.13636
O O_12_1 0.38856 0.35886 0.15043
O O_13_1 0.49824 0.36667 0.05651
Si Si2 0.33691 0.27191 0.16217
O O_22_1 0.35894 0.24901 0.25000
O O_24_1 0.36028 0.24002 0.08845
O O_25_1 0.24771 0.23347 0.16002
Si Si3 0.33557 0.53797 0.00298
O O_33_1 0.38062 0.61938 -0.01912
O O_33_2 0.25559 0.51118 -0.02408
O O_36_1 0.33965 0.52833 0.11133
Si Si4 0.34496 0.26485 0.00000
O O_44_1 0.31325 0.31325 0.00000
O O_45_1 0.29475 0.20419 -0.06321
O O_46_1 0.40647 0.30148 -0.07139
Si Si5 0.19069 0.26058 0.16083
O O_55_1 0.21248 0.31007 0.25000
O O_55_2 0.10455 0.20909 0.16331
Si Si6 0.29519 0.45177 0.15075
O O_66_1 0.32273 0.44440 0.25000
O O_66_2 0.21563 0.43125 0.15814

_iza_sc_Energy_eV_TO2 = 0.229248

_iza_sc_FrameworkDensity = 21.945707

_iza_sc_avgTD10 = 819.333

loop_
_iza_sc_CoordinationSequence
1 4 10 20 37 56 75 104 138 174 221 278 337 393 459 539 
1 4 10 20 33 50 75 104 133 170 210 262 325 380 444 518 
1 4 10 21 37 58 81 107 139 177 223 279 347 419 479 529 
1 4 10 18 30 46 69 102 134 168 215 261 309 376 445 517 
1 4 9 17 29 49 75 101 131 166 208 260 318 380 442 500 
1 4 10 20 33 53 79 104 134 171 212 267 335 399 458 521

loop_
_iza_sc_VertexSymbols
4.5.4.6_{3}.8.12_{2}
4.5.4.8.6.8
4.4.5.6.8.12_{3}
4.5.4.6_{2}.6.8
4.4.4.6.6.24_{2296}
4.5.4.6.6.8

#MMJT_TO_anneal_parms 59 22.419127067 15.074568585 0.460185080 0.409767403 0.086489608 0.336908676 0.271909143 0.162171150 0.335573263 0.537972225 0.002975330 0.344963903 0.264851706 0.000000472 0.190693330 0.260580789 0.160825295 0.295192566 0.451766206 0.150752622 0.434945312 0.480684186 0.136360206 0.388562399 0.358858195 0.150426954 0.498242261 0.366668410 0.056507619 0.358944024 0.249012896 0.360283636 0.240022323 0.088450941 0.247707833 0.233468228 0.160024102 0.619377055 -0.019123113 0.511179624 -0.024079783 0.339653715 0.528330897 0.111334468 0.313252580 0.294746198 0.204188281 -0.063207103 0.406467686 0.301480747 -0.071394218 0.212482405 0.310072448 0.209094698 0.163309802 0.322734914 0.444399472 0.431252697 0.158141937 0.229247545
# Graph Descriptor
# 194
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# 17
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# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 34 2
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# 2 0 5
# 3 7 3
# 3 7 4
# 3 7 5
# 4 26 4
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# 5 26 5
# 5 35 5