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MATLAB-code
ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 51-75 out of 594
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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Magnetic moment
✕
Age
✕
slab_E
✕
distance
✕
51
Au
54
P
hecc
-0.002
15M
-165.064
2.068
52
Au
54
S
hecc
-0.000
15M
-165.064
2.223
53
Au
54
Cl
hecc
-0.000
15M
-165.064
2.348
54
Au
54
Ar
hecc
0.000
15M
-165.064
3.732
55
Au
72
H
hecc
0.000
15M
-218.527
0.550
56
Au
72
He
hecc
0.000
15M
-218.527
3.257
57
Au
72
Li
hecc
-0.000
15M
-218.527
1.239
58
Au
72
Be
hecc
0.000
15M
-218.527
0.506
59
Au
72
B
hecc
0.000
15M
-218.527
0.212
60
Au
72
C
hecc
-0.000
15M
-218.527
0.153
61
Au
72
N
hecc
0.000
15M
-218.527
0.283
62
Au
72
O
hecc
-0.000
15M
-218.527
0.490
63
Au
72
F
hecc
-0.000
15M
-218.527
1.058
64
Au
72
Ne
hecc
0.000
15M
-218.527
3.091
65
Au
72
Na
hecc
0.000
15M
-218.527
1.723
66
Au
72
Mg
hecc
-0.000
15M
-218.527
1.112
67
AlAu
72
hecc
-0.000
15M
-218.527
0.784
68
Au
72
Si
hecc
0.000
15M
-218.527
0.676
69
Au
72
P
hecc
-0.000
15M
-218.527
0.689
70
Au
72
S
hecc
0.000
15M
-218.527
0.863
71
Au
72
Cl
hecc
0.000
15M
-218.527
1.609
72
Au
72
Ar
hecc
0.000
15M
-218.527
3.253
73
Au
72
H
hecc
0.000
15M
-218.527
0.625
74
Au
72
He
hecc
-0.000
15M
-218.527
3.259
75
Au
72
Li
hecc
0.000
15M
-218.527
1.284
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