Viewer

10L_2_10688

Structure Data

Name

10L_2_10688

Type Code

n/a

Spacegroup

P 2/m

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

21.641

UC volume (Å³)

277.245

avg. TD₁₀

463

Lattice Parameters

9.888

12.934

5.513

90.000

156.846

90.000

Topological Data

CS and VS

CS T1	1 4 12 23 34 43 50 59 68 77 86 95 104 113 122 131
VS T1	6_{2}.6_{3}.6_{2}.6_{3}.6_{2}.6_{3}
CS T2	1 4 12 23 35 44 51 60 69 78 87 96 105 114 123 132
VS T2	6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}

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_10L_2_10688_2D_bgbmin.cif
# energy = 0.477067
#FD = 21.64 T-atoms/1000 Angstroms^3

_cell_length_a           9.8880
_cell_length_b           12.9342
_cell_length_c           5.5132
_cell_angle_alpha        90.0000
_cell_angle_beta         156.8463
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.19311 0.28594 0.58384
O O_11_1 0.00000 0.29864 1.00000
O O_11_2 0.00000 0.23080 0.50000
O O_11_3 0.50000 0.21262 1.00000
O O_12_1 0.33230 0.39508 0.92256
Si Si2 0.43960 0.50000 0.67346
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.477067

_iza_sc_FrameworkDensity = 21.641481

_iza_sc_avgTD10 = 461.667

loop_
_iza_sc_CoordinationSequence
1 4 12 23 35 44 51 60 69 78 87 96 105 114 123 132 
1 4 12 23 34 43 50 59 68 77 86 95 104 113 122 131

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}
6_{2}.6_{3}.6_{2}.6_{3}.6_{2}.6_{3}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.193112 0.285938 0.583835
EDGE 1 -0.193112 0.285938 -0.583835
EDGE 1 -0.193112 0.285938 0.416165
EDGE 1 0.806888 0.285938 1.416165
EDGE 1 0.560402 0.500000 1.326538
ATOM 2 4 0.439598 0.500000 0.673462
EDGE 2 -0.439598 0.500000 -0.673462
EDGE 2 0.560402 0.500000 0.326538
EDGE 2 0.806888 0.285938 1.416165
EDGE 2 0.806888 0.714062 1.416165

#MMJT_TO_anneal_parms 15 9.888023329 12.934228914 5.513178088 2.737484570 0.193112044 0.285938351 0.583835132 0.439598260 0.673461820 0.298635628 0.230802608 0.212616262 0.332296186 0.395078161 0.922564674 0.477066848
# Graph Descriptor
# 10
# 2
# 0 20 
# 6
# 0 3 0
# 0 4 0
# 0 8 0
# 0 8 1
# 1 3 1
# 1 7 1

Viewer

10L_2_10688

CIF file

CGD file