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41_3_14575317 Dupes Run TOTOPOL

Structure Data

Name

41_3_14575317

Type Code

n/a

Spacegroup

A e a 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

21.526

UC volume (Å³)

1114.903

avg. TD₁₀

934

Lattice Parameters

13.168

17.173

4.930

90.000

Topological Data

CS and VS

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

Topological Spheres data

D_i	D_f	D_sf
3.61	2.58	1.34

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_41_3_14575317_bgbmin.cif
# energy = 0.006941
#FD = 21.53 T-atoms/1000 Angstroms^3

_cell_length_a           13.1677
_cell_length_b           17.1733
_cell_length_c           4.9303
_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 0.00065 0.20016 0.00000
O O_11_1 0.00120 0.28004 0.17703
O O_12_1 -0.09863 0.15035 0.08468
O O_13_1 0.39862 0.15101 0.57638
Si Si2 0.31560 0.41238 0.00000
O O_22_1 0.28468 0.39995 -0.31460
O O_23_1 0.14083 0.00006 0.03881
Si Si3 0.31488 0.08705 0.48855
O O_33_1 0.28646 0.09841 0.17103

_iza_sc_Energy_eV_TO2 = 0.006941

_iza_sc_FrameworkDensity = 21.526470

_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 13.167740637 17.173323619 4.930293810 0.000650069 0.200164488 0.315603553 0.412377175 0.000000893 0.314881354 0.087050718 0.488553108 0.001204287 0.280037595 0.177034153 -0.098626504 0.150347859 0.084679372 0.398620027 0.151006901 0.576377069 0.284682094 0.399953375 -0.314602780 0.140832940 0.000061793 0.038814490 0.286462333 0.098414963 0.171029492 0.006940607
# Graph Descriptor
# 41
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 14 1
# 0 26 2
# 1 25 1
# 1 2 2
# 2 25 2