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189_5_16676193 Dupes Run TOTOPOL

Structure Data

Name

189_5_16676193

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

23.913

UC volume (Å³)

1087.268

avg. TD₁₀

996

Lattice Parameters

9.585

13.665

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 26 40 58 94 124 164 222 250 308 382 420 510 588
VS T1	3.8_{4}.7.7.7.7
CS T2	1 4 10 22 41 65 93 131 165 205 262 315 372 443 504 581
VS T2	4.7.4.7.7.8_{2}
CS T3	1 4 9 21 40 68 97 124 167 211 250 320 382 427 515 586
VS T3	4.7.4.7.4.7

Topological Spheres data

D_i	D_f	D_sf
3.73	0.85	0.73

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_16676193_bgbmin.cif
# energy = 0.105041
#FD = 23.91 T-atoms/1000 Angstroms^3

_cell_length_a           9.5851
_cell_length_b           9.5851
_cell_length_c           13.6651
_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 0.66667 0.33333 0.11515
O O_11_1 0.66667 0.33333 0.00000
O O_13_1 0.52601 0.36840 0.15055
Si Si2 0.66667 0.33333 0.38036
O O_22_1 0.66667 0.33333 0.50000
O O_25_1 0.51806 0.16470 0.34140
Si Si3 0.35889 0.35889 0.11845
O O_33_1 0.32865 0.32865 0.00000
O O_34_1 0.21440 0.21440 0.18255
Si Si4 0.17876 0.17876 0.30087
O O_44_1 0.15803 0.00000 0.32431
O O_45_1 0.67188 0.00000 0.36366
Si Si5 0.50000 0.00000 0.38414
O O_55_1 0.47297 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.105041

_iza_sc_FrameworkDensity = 23.913336

_iza_sc_avgTD10 = 995.462

loop_
_iza_sc_CoordinationSequence
1 4 9 21 40 68 97 124 167 211 250 320 382 427 515 586 
1 4 9 21 40 68 97 124 167 211 250 320 382 427 515 586 
1 4 10 22 41 65 93 131 165 205 262 315 372 443 504 581 
1 4 10 26 40 58 94 124 164 222 250 308 382 420 510 588 
1 4 10 22 41 65 93 131 165 205 262 315 372 443 504 581

loop_
_iza_sc_VertexSymbols
4.7.4.7.4.7
4.7.4.7.4.7
4.7.4.7.7.8_{2}
3.8_{4}.7.7.7.7
4.7.4.7.7.8_{2}

#MMJT_TO_anneal_parms 24 9.585064831 13.665088080 0.115151228 0.380363916 0.358894913 0.118446937 0.178756914 0.300870699 0.499999999 0.384140504 0.526014054 0.368404388 0.150552573 0.518063038 0.164704826 0.341397000 0.328645153 0.214404462 0.182546457 0.158027895 0.324305804 0.671884730 0.363657748 0.472968079 0.105040678
# Graph Descriptor
# 189
# 5
# 2 2 13 13 14 
# 9
# 0 5 0
# 0 0 2
# 1 6 1
# 1 0 4
# 2 5 2
# 2 0 3
# 3 1 3
# 3 4 4
# 4 6 4