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51L_2_807

Structure Data

Name

51L_2_807

Type Code

n/a

Spacegroup

P m m a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

11.473

UC volume (Å³)

1394.566

avg. TD₁₀

303

Lattice Parameters

9.162

28.773

5.290

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_51L_2_807_2D_bgbmin.cif
# energy = 0.009981
#FD = 11.47 T-atoms/1000 Angstroms^3

_cell_length_a           9.1625
_cell_length_b           28.7725
_cell_length_c           5.2899
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08334 0.31918 0.24999
O O_11_1 0.00000 0.33805 1.00000
O O_11_2 0.00000 0.33803 0.50000
O O_11_3 0.25000 0.33805 0.25000
O O_12_1 0.08335 0.26323 0.24994
Si Si2 0.08334 0.20728 0.24999
O O_22_1 0.00000 0.18841 1.00000
O O_22_2 0.00000 0.18842 0.50000
O O_22_3 0.25000 0.18841 0.25002

_iza_sc_Energy_eV_TO2 = 0.009981

_iza_sc_FrameworkDensity = 11.473130

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.083339 0.319177 0.249986
EDGE 1 -0.083339 0.319177 -0.249986
EDGE 1 -0.083339 0.319177 0.750014
EDGE 1 0.416661 0.319177 0.249986
EDGE 1 0.083342 0.207276 0.249985
ATOM 2 4 0.083342 0.207276 0.249985
EDGE 2 -0.083342 0.207276 -0.249985
EDGE 2 -0.083342 0.207276 0.750015
EDGE 2 0.416658 0.207276 0.249985
EDGE 2 0.083339 0.319177 0.249986

#MMJT_TO_anneal_parms 20 9.162497419 28.772532630 5.289883710 0.083339357 0.319177293 0.249986320 0.083341883 0.207275614 0.249985131 0.338045514 0.338034936 0.338045797 0.249995566 0.083351704 0.263227669 0.249944206 0.188406470 0.188421831 0.188406668 0.250019330 0.009981491
# Graph Descriptor
# 51
# 2
# 0 0 
# 7
# 0 9 0
# 0 10 0
# 0 24 0
# 0 0 1
# 1 9 1
# 1 10 1
# 1 24 1

Viewer

51L_2_807

CIF file

CGD file