Viewer

59L_2_46

Structure Data

Name

59L_2_46

Type Code

n/a

Spacegroup

P m m n

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

31.546

UC volume (Å³)

507.194

avg. TD₁₀

346

Lattice Parameters

11.683

6.085

7.135

90.000

Topological Data

CS and VS

CS T1	1 4 8 13 20 28 36 44 52 60 68 76 84 92 100 108
VS T1	4.4.4.6.4.0
CS T2	1 4 9 16 23 30 39 47 54 63 71 78 87 95 102 111
VS T2	4.6.4.6.4.8_{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 1.021

data_59L_2_46_2D_bgbmin.cif
# energy = 0.481420
#FD = 31.55 T-atoms/1000 Angstroms^3

_cell_length_a           11.6829
_cell_length_b           6.0849
_cell_length_c           7.1346
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P m m n:1'
_symmetry_Int_Tables_number 59

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12519 0.24495 0.11094
O O_11_1 0.25000 0.25000 0.00000
O O_11_2 0.11069 0.00000 0.11582
O O_11_3 0.00000 0.29949 0.01106
O O_12_1 0.12853 0.28297 0.33415
Si Si2 0.37063 0.24172 0.43980
O O_22_1 0.31947 0.00000 0.35271
O O_22_2 0.32808 0.50000 0.37538
O O_22_3 0.50000 0.23786 0.37391

_iza_sc_Energy_eV_TO2 = 0.481420

_iza_sc_FrameworkDensity = 31.546126

_iza_sc_avgTD10 = 345.500

loop_
_iza_sc_CoordinationSequence
1 4 9 16 23 30 39 47 54 63 71 78 87 95 102 111 
1 4 8 13 20 28 36 44 52 60 68 76 84 92 100 108

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.8_{2}
4.4.4.6.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.125194 0.244951 0.110939
EDGE 1 0.374806 0.255049 -0.110939
EDGE 1 0.125194 -0.244951 0.110939
EDGE 1 -0.125194 0.244951 0.110939
EDGE 1 0.129369 0.258278 0.560197
ATOM 2 4 0.370631 0.241722 0.439803
EDGE 2 0.370631 -0.241722 0.439803
EDGE 2 0.370631 0.758278 0.439803
EDGE 2 0.629369 0.241722 0.439803
EDGE 2 0.374806 0.255049 0.889061

#MMJT_TO_anneal_parms 22 11.682865865 6.084908128 7.134614906 0.125194161 0.244950956 0.110938744 0.370630928 0.241721816 0.439803359 0.110694125 0.115822352 0.299485529 0.011057438 0.128531594 0.282971465 0.334152395 0.319470676 0.352706622 0.328082298 0.375376976 0.237859560 0.373909006 0.481419710
# Graph Descriptor
# 59
# 2
# 0 0 
# 7
# 0 13 0
# 0 23 0
# 0 25 0
# 0 14 1
# 1 23 1
# 1 24 1
# 1 26 1

Viewer

59L_2_46

CIF file

CGD file