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194_6_94014984 Dupes Run TOTOPOL

Structure Data

Name

194_6_94014984

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

21.164

UC volume (Å³)

6804.109

avg. TD₁₀

863

Lattice Parameters

23.474

14.258

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 25 37 55 83 120 160 200 246 306 377 448 507
VS T1	4.4.4.6.6.6
CS T2	1 4 10 21 39 61 88 121 153 187 231 280 336 411 488 570
VS T2	4.6.4.8.5.12
CS T3	1 4 10 19 29 44 68 98 135 180 231 285 341 401 455 509
VS T3	4.5.4.6_{2}.8.8_{2}
CS T4	1 4 10 21 38 57 78 108 147 194 246 305 368 419 466 533
VS T4	4.5.4.6.8.10
CS T5	1 4 10 21 37 60 88 115 151 200 249 300 353 409 485 567
VS T5	4.5.4.8.8.8
CS T6	1 4 10 20 33 52 78 109 150 194 235 288 349 406 469 538
VS T6	4.5.4.6.6.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_94014984_bgbmin.cif
# energy = 0.515805
#FD = 21.16 T-atoms/1000 Angstroms^3

_cell_length_a           23.4738
_cell_length_b           23.4738
_cell_length_c           14.2585
_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 0.41250 0.45921 0.10101
O O_11_1 0.42639 0.42639 0.00000
O O_11_2 0.48428 0.51572 0.15144
O O_12_1 0.34115 0.41016 0.15683
O O_13_1 0.37277 0.49910 0.09911
Si Si2 0.25460 0.37924 0.15386
O O_22_1 0.23000 0.34125 0.25000
O O_22_2 0.20926 0.41853 0.13984
O O_24_1 0.23019 0.32200 0.08478
Si Si3 0.37455 0.50426 0.00001
O O_33_1 0.45190 0.54810 -0.03167
O O_35_1 0.43863 0.32929 0.06759
O O_36_1 0.54279 0.34375 0.04657
Si Si4 0.20259 0.27724 0.00097
O O_44_1 0.21678 0.21678 0.00000
O O_44_2 0.12420 0.24840 -0.00580
O O_45_1 0.23760 0.31876 -0.09422
Si Si5 0.39189 0.26394 0.13430
O O_55_1 0.39400 0.27794 0.25000
O O_55_2 0.40398 0.20199 0.11447
Si Si6 0.55348 0.33653 0.15712
O O_66_1 0.52627 0.36008 0.25000
O O_66_2 0.63025 0.36975 0.16329
O O_66_3 0.52264 0.26132 0.16376

_iza_sc_Energy_eV_TO2 = 0.515805

_iza_sc_FrameworkDensity = 21.163638

_iza_sc_avgTD10 = 861.833

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 57 78 108 147 194 246 305 368 419 466 533 
1 4 10 21 37 60 88 115 151 200 249 300 353 409 485 567 
1 4 10 19 29 44 68 98 135 180 231 285 341 401 455 509 
1 4 10 21 39 61 88 121 153 187 231 280 336 411 488 570 
1 4 10 20 33 52 78 109 150 194 235 288 349 406 469 538 
1 4 9 16 25 37 55 83 120 160 200 246 306 377 448 507

loop_
_iza_sc_VertexSymbols
4.5.4.6.8.10
4.5.4.8.8.8
4.5.4.6_{2}.8.8_{2}
4.6.4.8.5.12
4.5.4.6.6.8
4.4.4.6.6.6

#MMJT_TO_anneal_parms 60 23.473800069 14.258529406 0.412497580 0.459212716 0.101008698 0.254601452 0.379239092 0.153859844 0.374548625 0.504256304 0.000008136 0.202588715 0.277244682 0.000974392 0.391890790 0.263937673 0.134301398 0.553478267 0.336533710 0.157121205 0.426385144 0.515715650 0.151437143 0.341147228 0.410159485 0.156831531 0.372767585 0.499097770 0.099106415 0.229995016 0.341247936 0.418527505 0.139842879 0.230187311 0.321999164 0.084779224 0.548098356 -0.031669464 0.438632648 0.329294256 0.067585206 0.542785787 0.343750763 0.046569758 0.216780020 0.248401743 -0.005796410 0.237600090 0.318763617 -0.094216144 0.394000900 0.277942878 0.201991898 0.114466910 0.526267040 0.360082112 0.369747117 0.163288060 0.261318796 0.163757344 0.515805372
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 7 4
# 2 7 5
# 3 7 3
# 3 35 3
# 3 7 4
# 4 26 4
# 4 37 4
# 5 26 5
# 5 34 5
# 5 37 5