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74_3_2866339 Dupes Run TOTOPOL

Structure Data

Name

74_3_2866339

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.656

UC volume (Å³)

1812.423

avg. TD₁₀

933

Lattice Parameters

13.994

7.162

18.085

90.000

Topological Data

CS and VS

CS T1	1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539
VS T1	4.5_{2}.5.8_{3}.5.8_{3}
CS T2	1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536
VS T2	4.4.6_{2}.8_{2}.6_{2}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
5.05	3.62	2.85

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_2866339_bgbmin.cif
# energy = 0.015846
#FD = 17.66 T-atoms/1000 Angstroms^3

_cell_length_a           13.9940
_cell_length_b           7.1615
_cell_length_c           18.0848
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m m a'
_symmetry_Int_Tables_number 74

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.02917 0.08858
O O_11_1 0.25093 0.00000 1.00000
O O_11_2 0.24976 0.25000 0.10742
O O_12_1 0.15538 0.06491 0.62406
O O_13_1 0.15474 0.06487 0.87708
Si Si2 0.11546 0.25000 0.66518
O O_22_1 0.00000 0.25000 0.66207
O O_23_1 0.14997 0.25000 0.75052
Si Si3 0.11529 0.25000 0.83574
O O_33_1 0.00000 0.25000 0.83846

_iza_sc_Energy_eV_TO2 = 0.015846

_iza_sc_FrameworkDensity = 17.656014

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 39 60 89 118 153 195 240 293 341 403 474 539 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536 
1 4 10 23 41 60 87 121 154 192 240 292 348 407 465 536

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{3}.5.8_{3}
4.4.6_{2}.8_{2}.6_{2}.8_{2}
4.4.6_{2}.8_{2}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 23 13.993953553 7.161484997 18.084803578 0.249999908 0.029166622 0.088582451 0.115464755 0.665176859 0.115288481 0.835740808 0.250928206 0.249761895 0.107422029 0.155384808 0.064914384 0.624061682 0.154740755 0.064874491 0.877084060 0.662067327 0.149973887 0.750521143 0.838456834 0.015846353
# Graph Descriptor
# 74
# 3
# 0 12 12 
# 7
# 0 10 0
# 0 18 0
# 0 7 1
# 0 11 2
# 1 3 1
# 1 0 2
# 2 3 2