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189_5_9550691 Dupes Run TOTOPOL

Structure Data

Name

189_5_9550691

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.84

FD (T/1000 Å³)

29.242

UC volume (Å³)

1846.709

avg. TD₁₀

908

Lattice Parameters

9.847

21.992

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523
VS T1	4.6.4.6.6.8_{2}
CS T2	1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524
VS T2	3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}

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 1.014

data_189_5_9550691_bgbmin.cif
# energy = 0.840273
#FD = 29.24 T-atoms/1000 Angstroms^3

_cell_length_a           9.8469
_cell_length_b           9.8469
_cell_length_c           21.9922
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.57158 0.42841 0.16869
O O_11_1 0.50104 0.25229 0.16774
O O_12_1 0.66006 0.50876 0.10317
O O_13_1 0.49804 0.15272 0.23559
Si Si2 0.34066 0.16391 0.07301
O O_22_1 0.36910 0.18212 0.00000
O O_22_2 0.30633 0.30633 0.09503
O O_22_3 0.18279 0.00000 0.08497
Si Si3 0.34771 0.16940 0.26337
O O_33_1 0.30678 0.30678 0.23805
O O_33_2 0.19189 0.00000 0.25320
O O_34_1 0.37466 0.19659 0.33533
Si Si4 0.34442 0.16780 0.40735
O O_44_1 0.30624 0.30624 0.43277
O O_44_2 0.18803 0.00000 0.41663
O O_45_1 0.49669 0.15273 0.43495
Si Si5 0.57155 0.42843 0.50000
O O_55_1 0.74943 0.49815 0.50000

_iza_sc_Energy_eV_TO2 = 0.840273

_iza_sc_FrameworkDensity = 29.241529

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524

loop_
_iza_sc_VertexSymbols
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}

#MMJT_TO_anneal_parms 47 9.846850786 21.992182773 0.571575360 0.428414361 0.168694685 0.340660251 0.163905008 0.073007168 0.347707315 0.169402905 0.263369004 0.344417864 0.167800947 0.407353768 0.571550731 0.428433923 0.501042116 0.252287374 0.167735157 0.660063744 0.508760098 0.103173113 0.498044334 0.152721352 0.235586741 0.369100166 0.182118342 0.306329549 0.095027497 0.182794506 0.084972623 0.306780187 0.238050792 0.191888541 0.253195419 0.374655341 0.196589808 0.335334320 0.306244661 0.432774170 0.188026670 0.416625469 0.496692849 0.152732060 0.434953811 0.749432840 0.498153868 0.840273238
# Graph Descriptor
# 189
# 5
# 0 0 0 0 4 
# 13
# 0 2 0
# 0 4 1
# 0 4 2
# 1 5 1
# 1 25 1
# 1 26 1
# 2 25 2
# 2 26 2
# 2 0 3
# 3 25 3
# 3 26 3
# 3 2 4
# 4 2 4