Viewer

74_3_2719806 Dupes Run TOTOPOL

Structure Data

Name

74_3_2719806

Type Code

n/a

Spacegroup

I m m a

Energy (eV/TO₂)

0.05

FD (T/1000 Å³)

21.180

UC volume (Å³)

1888.586

avg. TD₁₀

849

Lattice Parameters

18.688

7.586

13.322

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 36 55 80 109 140 173 212 262 314 367 426 490
VS T1	4.6.4.6.8_{6}.10
CS T2	1 4 10 20 36 55 80 109 139 175 219 262 312 368 424 488
VS T2	4.4.6.6_{3}.6_{3}.8
CS T3	1 4 11 21 35 55 80 106 140 179 219 263 312 365 426 487
VS T3	4.6_{2}.6.6_{2}.6_{2}.6_{2}

Topological Spheres data

D_i	D_f	D_sf
5.46	5.23	1.40

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_74_3_2719806_bgbmin.cif
# energy = 0.045985
#FD = 21.18 T-atoms/1000 Angstroms^3

_cell_length_a           18.6876
_cell_length_b           7.5863
_cell_length_c           13.3215
_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 0.05555 0.61094
O O_11_1 0.27386 0.00000 0.50000
O O_11_2 0.21286 0.25000 0.61093
O O_12_1 0.17673 -0.05911 0.17836
O O_12_2 0.19664 0.09539 0.34857
Si Si2 0.13760 0.06136 0.26356
O O_22_1 0.11289 0.25000 0.21700
O O_23_1 0.07021 -0.03748 0.32018
Si Si3 0.00000 0.03961 0.37812
O O_33_1 0.00000 0.25000 0.36311
O O_33_2 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.045985

_iza_sc_FrameworkDensity = 21.179935

_iza_sc_avgTD10 = 848.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 55 80 106 140 179 219 263 312 365 426 487 
1 4 10 20 36 55 80 109 139 175 219 262 312 368 424 488 
1 4 10 22 36 55 80 109 140 173 212 262 314 367 426 490

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6_{2}.6_{2}
4.4.6.6_{3}.6_{3}.8
4.6.4.6.8_{6}.10

#MMJT_TO_anneal_parms 26 18.687634388 7.586286122 13.321459683 0.249999386 0.055550873 0.610940267 0.137601710 0.061356505 0.263556534 0.039611624 0.378124702 0.273857632 0.212861053 0.610925037 0.176733759 -0.059109594 0.178363386 0.196640872 0.095390879 0.348570802 0.112889451 0.216998552 0.070210041 -0.037483375 0.320183903 0.363108655 0.045985176
# Graph Descriptor
# 74
# 3
# 0 0 13 
# 8
# 0 11 0
# 0 18 0
# 0 6 1
# 0 11 1
# 1 18 1
# 1 0 2
# 2 3 2
# 2 11 2