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194_6_97519891 Dupes Run TOTOPOL

Structure Data

Name

194_6_97519891

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.18

FD (T/1000 Å³)

21.532

UC volume (Å³)

6687.730

avg. TD₁₀

925

Lattice Parameters

18.932

21.545

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 40 69 100 132 177 231 289 352 419 500 586 662
VS T1	4.8.5.6.5.12
CS T2	1 4 11 24 41 63 96 138 178 221 284 359 430 501 579 662
VS T2	4.5_{2}.6.6.8.12
CS T3	1 4 9 17 32 58 93 127 163 209 265 325 385 462 562 663
VS T3	4.4.4.5.5.12
CS T4	1 4 8 12 18 29 46 73 114 165 218 268 317 373 449 549
VS T4	4.4.4.6.4.10
CS T5	1 4 8 14 23 36 58 89 128 178 234 284 338 416 498 572
VS T5	4.4.4.6.4.10
CS T6	1 4 10 18 32 57 87 122 164 211 261 318 391 474 563 658
VS T6	4.5_{2}.4.6.8_{2}.0

Topological Spheres data

D_i	D_f	D_sf
7.34	6.52	1.82

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_97519891_bgbmin.cif
# energy = 0.180262
#FD = 21.53 T-atoms/1000 Angstroms^3

_cell_length_a           18.9321
_cell_length_b           18.9321
_cell_length_c           21.5452
_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 0.37404 0.47061 0.01040
O O_11_1 0.42663 0.42663 0.00000
O O_11_2 0.43871 0.56129 0.03893
O O_12_1 0.29606 0.40479 0.05345
O O_13_1 0.33765 0.48453 -0.05401
Si Si2 0.23846 0.30190 0.06007
O O_22_1 0.25771 0.25771 0.00000
O O_22_2 0.13970 0.27941 0.06261
O O_24_1 0.26885 0.27275 0.12649
Si Si3 0.48238 0.36182 0.12557
O O_33_1 0.57585 0.42415 0.15271
O O_34_1 0.41826 0.28215 0.16732
O O_35_1 0.43580 0.40826 0.12451
Si Si4 0.31491 0.23559 0.17603
O O_44_1 0.29203 0.23882 0.25000
O O_44_2 0.27978 0.13989 0.15912
Si Si5 0.41015 0.43316 0.18568
O O_55_1 0.41149 0.38848 0.25000
O O_55_2 0.47521 0.52479 0.19256
O O_56_1 0.32809 0.43025 0.17426
Si Si6 0.33062 0.51527 0.17788
O O_66_1 0.33182 0.53361 0.25000
O O_66_2 0.40609 0.59391 0.14545
O O_66_3 0.25087 0.50174 0.14388

_iza_sc_Energy_eV_TO2 = 0.180262

_iza_sc_FrameworkDensity = 21.531945

_iza_sc_avgTD10 = 923.833

loop_
_iza_sc_CoordinationSequence
1 4 9 17 32 58 93 127 163 209 265 325 385 462 562 663 
1 4 11 22 40 69 100 132 177 231 289 352 419 500 586 662 
1 4 10 18 32 57 87 122 164 211 261 318 391 474 563 658 
1 4 11 24 41 63 96 138 178 221 284 359 430 501 579 662 
1 4 8 14 23 36 58 89 128 178 234 284 338 416 498 572 
1 4 8 12 18 29 46 73 114 165 218 268 317 373 449 549

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.12
4.8.5.6.5.12
4.5_{2}.4.6.8_{2}.0
4.5_{2}.6.6.8.12
4.4.4.6.4.10
4.4.4.6.4.10

#MMJT_TO_anneal_parms 60 18.932118503 21.545182647 0.374041526 0.470605164 0.010398470 0.238462534 0.301896115 0.060073768 0.482382998 0.361818706 0.125572674 0.314908255 0.235588318 0.176025230 0.410145095 0.433157243 0.185684035 0.330618863 0.515269437 0.177882006 0.426630495 0.561292331 0.038927461 0.296061476 0.404792116 0.053449004 0.337651054 0.484525202 -0.054007747 0.257711075 0.279407868 0.062611766 0.268850941 0.272749239 0.126488097 0.424148027 0.152707336 0.418260525 0.282149474 0.167323128 0.435799404 0.408263101 0.124510441 0.292031579 0.238817367 0.139892065 0.159116542 0.411490511 0.388479864 0.524793467 0.192562815 0.328093156 0.430246011 0.174255379 0.331816434 0.533608637 0.593911795 0.145450257 0.501742164 0.143878028 0.180262004
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# 18
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# 0 0 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 37 3
# 4 26 4
# 4 34 4
# 4 0 5
# 5 26 5
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# 5 35 5