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164_4_42623254 Dupes Run TOTOPOL

Structure Data

Name

164_4_42623254

Type Code

CAN

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

25.600

UC volume (Å³)

1875.020

avg. TD₁₀

818

Lattice Parameters

9.829

22.410

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470
VS T1	4.6.4.6.6.6

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_164_4_42623254_bgbmin.cif
# energy = 0.484064
#FD = 25.60 T-atoms/1000 Angstroms^3

_cell_length_a           9.8291
_cell_length_b           9.8291
_cell_length_c           22.4103
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33511 0.00000 0.06354
O O_11_1 0.25663 0.00000 1.00000
O O_11_2 0.40649 0.20325 0.93452
O O_11_3 0.51680 0.03360 0.06049
O O_12_1 0.27620 0.01346 0.12881
Si Si2 0.38011 0.05565 0.18904
O O_22_1 0.48750 -0.02500 0.18590
O O_22_2 0.48714 0.24357 0.19181
O O_23_1 0.27730 -0.00048 0.75000
Si Si3 0.38007 0.05541 0.68908
O O_33_1 0.48736 -0.02529 0.68598
O O_33_2 0.48691 0.24346 0.69194
O O_34_1 0.27608 0.01333 0.62885
Si Si4 0.33519 0.00002 0.56355
O O_44_1 0.25662 0.00000 0.50000
O O_44_2 0.40650 0.20325 0.43452
O O_44_3 0.51690 0.03381 0.56049

_iza_sc_Energy_eV_TO2 = 0.484064

_iza_sc_FrameworkDensity = 25.600007

_iza_sc_avgTD10 = 817.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470 
1 4 10 20 34 54 78 104 134 168 210 256 302 352 406 470

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 41 9.829056607 22.410257437 0.335108307 0.000000815 0.063535439 0.380110113 0.055651762 0.189037076 0.380065935 0.055414333 0.689078922 0.335191470 0.000017086 0.563545862 0.256632331 0.203247444 0.934523498 0.033600853 0.060488249 0.276198417 0.013461429 0.128810151 -0.025002313 0.185899784 0.243568165 0.191810113 0.277304574 -0.000482409 0.750003202 -0.025288893 0.685978604 0.243457267 0.691939359 0.276084184 0.013333284 0.628848079 0.256624678 0.203248605 0.434524808 0.033805260 0.560485743 0.484063963
# Graph Descriptor
# 164
# 4
# 0 0 0 0 
# 13
# 0 18 0
# 0 36 0
# 0 45 0
# 0 0 1
# 1 45 1
# 1 48 1
# 1 19 2
# 2 45 2
# 2 48 2
# 2 0 3
# 3 19 3
# 3 36 3
# 3 45 3