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41_3_16425172 Dupes Run TOTOPOL

Structure Data

Name

41_3_16425172

Type Code

n/a

Spacegroup

A e a 2

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

33.332

UC volume (Å³)

720.021

avg. TD₁₀

934

Lattice Parameters

17.877

7.145

5.637

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533
VS T1	4.6.4.6.6.6
CS T2	1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540
VS T2	6.6.6.6.6.6_{2}

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_41_3_16425172_bgbmin.cif
# energy = 0.901362
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           17.8765
_cell_length_b           7.1447
_cell_length_c           5.6374
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'A e a 2'
_symmetry_Int_Tables_number 41

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29788 0.06284 0.00000
O O_11_1 0.25235 0.04146 0.25456
O O_12_1 0.15844 0.25993 0.49427
O O_13_1 0.13228 -0.08193 0.49197
Si Si2 0.07604 0.35725 0.49009
O O_23_1 0.07850 0.49944 0.71502
O O_23_2 0.42141 0.49821 0.76359
O O_23_3 -0.00126 -0.20870 0.48968
Si Si3 0.04667 0.00000 0.48961

_iza_sc_Energy_eV_TO2 = 0.901362

_iza_sc_FrameworkDensity = 33.332441

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540 
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6_{2}
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 29 17.876532083 7.144658767 5.637406627 0.297881626 0.062837430 0.076043525 0.357247214 0.490087071 0.046670242 0.000004862 0.489614810 0.252351683 0.041461469 0.254561030 0.158443826 0.259925112 0.494267896 0.132275369 -0.081926924 0.491966483 0.078497718 0.499444876 0.715021671 0.421413845 0.498206642 0.763587477 -0.001263796 -0.208699023 0.489679730 0.901362015
# Graph Descriptor
# 41
# 3
# 0 0 0 
# 6
# 0 25 0
# 0 26 1
# 0 26 2
# 1 1 2
# 1 2 2
# 1 5 2