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194_6_100854217 Dupes Run TOTOPOL

Structure Data

Name

194_6_100854217

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.178

UC volume (Å³)

6799.482

avg. TD₁₀

899

Lattice Parameters

22.960

14.893

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 21 35 58 89 125 164 205 251 304 360 420 494 586
VS T1	4.5.5.8.5.8
CS T2	1 4 9 16 29 48 71 104 141 184 236 306 362 427 485 559
VS T2	4.5.4.8.4.10_{2}
CS T3	1 4 10 20 35 56 84 121 164 208 252 300 358 423 488 558
VS T3	4.5_{2}.4.12_{3}.8.8
CS T4	1 4 10 18 32 52 77 118 154 186 240 298 355 423 493 558
VS T4	4.5.4.8.5.12_{4}
CS T5	1 4 9 16 29 51 77 109 145 190 243 297 357 424 487 546
VS T5	4.4.4.5.5.12
CS T6	1 4 9 17 29 48 74 103 139 188 248 310 371 432 495 555
VS T6	4.6.4.8.4.10_{3}

Topological Spheres data

D_i	D_f	D_sf
8.60	3.92	1.93

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100854217_bgbmin.cif
# energy = 0.272586
#FD = 21.18 T-atoms/1000 Angstroms^3

_cell_length_a           22.9602
_cell_length_b           22.9602
_cell_length_c           14.8934
_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 0.47220 0.39258 0.01889
O O_11_1 0.41799 0.41799 0.00000
O O_11_2 0.54244 0.45756 0.04858
O O_12_1 0.44441 0.34130 0.10657
O O_13_1 0.48758 0.35843 -0.06970
Si Si2 0.36977 0.28732 0.14697
O O_22_1 0.37523 0.26128 0.25000
O O_24_1 0.32438 0.32477 0.15796
O O_25_1 0.33722 0.22814 0.06774
Si Si3 0.30311 0.47465 0.14933
O O_33_1 0.33606 0.50292 0.25000
O O_33_2 0.25088 0.50176 0.12251
O O_34_1 0.25933 0.39584 0.15806
Si Si4 0.25087 0.32297 0.16195
O O_44_1 0.21382 0.28647 0.25000
O O_45_1 0.19430 0.27743 0.09420
Si Si5 0.21435 0.27500 0.00000
O O_55_1 0.28772 0.28772 0.00000
O O_56_1 0.17035 0.20962 -0.07011
Si Si6 0.12865 0.12575 0.09759
O O_66_1 0.10427 0.10427 0.00000
O O_66_2 0.07849 0.15699 0.13039
O O_66_3 0.11399 0.05699 0.15075

_iza_sc_Energy_eV_TO2 = 0.272586

_iza_sc_FrameworkDensity = 21.177948

_iza_sc_avgTD10 = 898.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 58 89 125 164 205 251 304 360 420 494 586 
1 4 10 18 32 52 77 118 154 186 240 298 355 423 493 558 
1 4 10 20 35 56 84 121 164 208 252 300 358 423 488 558 
1 4 9 16 29 51 77 109 145 190 243 297 357 424 487 546 
1 4 9 16 29 48 71 104 141 184 236 306 362 427 485 559 
1 4 9 17 29 48 74 103 139 188 248 310 371 432 495 555

loop_
_iza_sc_VertexSymbols
4.5.5.8.5.8
4.5.4.8.5.12_{4}
4.5_{2}.4.12_{3}.8.8
4.4.4.5.5.12
4.5.4.8.4.10_{2}
4.6.4.8.4.10_{3}

#MMJT_TO_anneal_parms 58 22.960246194 14.893435905 0.472201885 0.392575925 0.018893720 0.369774630 0.287318311 0.146971472 0.303114136 0.474649473 0.149325678 0.250872676 0.322970091 0.161953342 0.214345790 0.275004255 0.000000012 0.128648776 0.125746602 0.097585782 0.417985166 0.457559021 0.048575514 0.444410854 0.341299108 0.106567295 0.487582356 0.358427434 -0.069704525 0.375227711 0.261276356 0.324384278 0.324769178 0.157961150 0.337223441 0.228142234 0.067738036 0.336064699 0.502920380 0.501755243 0.122509358 0.259332961 0.395836041 0.158064698 0.213820743 0.286473353 0.194296729 0.277434561 0.094198698 0.287716593 0.170347344 0.209618274 -0.070114831 0.104267775 0.156987732 0.130392322 0.056993967 0.150748050 0.272585931
# 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 3
# 1 7 4
# 2 26 2
# 2 35 2
# 2 0 3
# 3 26 3
# 3 0 4
# 4 7 4
# 4 7 5
# 5 7 5
# 5 35 5
# 5 37 5