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41_3_14449185 Dupes Run TOTOPOL

Structure Data

Name

41_3_14449185

Type Code

n/a

Spacegroup

A e a 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

21.534

UC volume (Å³)

1114.521

avg. TD₁₀

934

Lattice Parameters

13.161

17.186

4.927

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
3.63	2.59	1.34

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_41_3_14449185_bgbmin.cif
# energy = 0.005922
#FD = 21.53 T-atoms/1000 Angstroms^3

_cell_length_a           13.1609
_cell_length_b           17.1864
_cell_length_c           4.9274
_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 0.00001 0.19985 0.00000
O O_11_1 -0.00021 0.27933 0.17825
O O_12_1 0.10021 0.35000 0.57580
O O_13_1 0.39980 0.15011 0.57671
Si Si2 0.18518 0.41256 0.48395
O O_22_1 0.28647 0.40033 0.66662
O O_23_1 0.14214 0.50006 0.52904
Si Si3 0.31480 0.08758 0.48468
O O_33_1 0.28645 0.09988 0.16745

_iza_sc_Energy_eV_TO2 = 0.005922

_iza_sc_FrameworkDensity = 21.533653

_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 13.160914107 17.186419725 4.927448209 0.000005962 0.199850923 0.185180012 0.412560394 0.483946464 0.314800273 0.087584094 0.484681098 -0.000213713 0.279328838 0.178251874 0.100209269 0.349996617 0.575802404 0.399797525 0.150108374 0.576709093 0.286469633 0.400331911 0.666624665 0.142136694 0.500063883 0.529043823 0.286445547 0.099880439 0.167447742 0.005922152
# Graph Descriptor
# 41
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 10 1
# 0 26 2
# 1 25 1
# 1 23 2
# 2 25 2