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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 76-100 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
Calculator
✕
Charge
✕
76
Au
72
Be
-3.681
vasp
0.000
77
Au
72
B
-5.161
vasp
0.000
78
Au
72
C
-4.581
vasp
0.000
79
Au
72
N
-1.930
vasp
0.000
80
Au
72
O
-3.169
vasp
0.000
81
Au
72
F
-3.294
vasp
0.000
82
Au
72
Ne
-0.009
vasp
0.000
83
Au
72
Na
-2.393
vasp
0.000
84
Au
72
Mg
-2.455
vasp
0.000
85
AlAu
72
-4.039
vasp
0.000
86
Au
72
Si
-4.598
vasp
0.000
87
Au
72
P
-3.429
vasp
0.000
88
Au
72
S
-3.435
vasp
0.000
89
Au
72
Cl
-2.727
vasp
0.000
90
Au
72
Ar
0.000
vasp
0.000
91
Au
72
H
-2.313
vasp
0.000
92
Au
72
He
-0.005
vasp
0.000
93
Au
72
Li
-2.432
vasp
0.000
94
Au
72
Be
-3.432
vasp
0.000
95
Au
72
B
-5.288
vasp
0.000
96
Au
72
C
-4.339
vasp
0.000
97
Au
72
N
-2.263
vasp
0.000
98
Au
72
O
-3.463
vasp
0.000
99
Au
72
F
-3.451
vasp
0.000
100
Au
72
Ne
-0.007
vasp
0.000
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