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189_5_16676261 Dupes Run TOTOPOL

Structure Data

Name

189_5_16676261

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

23.960

UC volume (Å³)

1085.144

avg. TD₁₀

996

Lattice Parameters

9.582

13.646

90.000

120.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
3.72	0.86	0.73

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_16676261_bgbmin.cif
# energy = 0.105055
#FD = 23.96 T-atoms/1000 Angstroms^3

_cell_length_a           9.5825
_cell_length_b           9.5825
_cell_length_c           13.6458
_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 0.11985
O O_11_1 0.66667 0.33333 0.00000
O O_13_1 0.51837 0.35381 0.15897
Si Si2 0.66667 0.33333 0.38475
O O_22_1 0.66667 0.33333 0.50000
O O_24_1 0.52497 0.15780 0.34954
Si Si3 0.50000 0.50000 0.11569
O O_33_1 0.47109 0.47109 0.00000
O O_35_1 0.32797 0.00000 0.13511
Si Si4 0.35756 0.00000 0.38143
O O_44_1 0.32644 0.00000 0.50000
O O_45_1 0.21364 0.00000 0.31644
Si Si5 0.17859 0.00000 0.19789
O O_55_1 0.15800 0.15800 0.17421

_iza_sc_Energy_eV_TO2 = 0.105055

_iza_sc_FrameworkDensity = 23.959701

_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 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

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

#MMJT_TO_anneal_parms 24 9.582547578 13.645810970 0.119846274 0.384749453 0.499999932 0.115685959 0.357562802 0.381425019 0.178589444 0.197893788 0.518365546 0.353812652 0.158968409 0.524967208 0.157800526 0.349536755 0.471088928 0.327965364 0.135106893 0.326436761 0.213638103 0.316442762 0.157995793 0.174212765 0.105054541
# Graph Descriptor
# 189
# 5
# 2 2 13 14 14 
# 9
# 0 5 0
# 0 0 2
# 1 6 1
# 1 0 3
# 2 5 2
# 2 4 4
# 3 6 3
# 3 0 4
# 4 1 4