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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 1-8 out of 8
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VASP file
last_column file
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Dipole_val
ads_site
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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
Formula
✕
Age
✕
PBC
✕
ads_E
✕
Maximum force
✕
Charge
✕
Au
54
H
15M
TTT
-1.889
0.008
0.000
Au
54
He
15M
TTT
-0.007
0.006
0.000
Au
54
Li
15M
TTT
-2.868
0.008
0.000
Au
54
Be
15M
TTT
-4.044
0.008
0.000
Au
54
B
15M
TTT
-5.643
0.008
0.000
Au
54
C
15M
TTT
-4.895
0.009
0.000
Au
54
N
15M
TTT
-2.390
0.008
0.000
Au
54
O
15M
TTT
-3.329
0.009
0.000
Au
54
F
15M
TTT
-3.208
0.005
0.000
Au
54
Ne
15M
TTT
-0.009
0.010
0.000
Au
54
Na
15M
TTT
-2.363
0.005
0.000
Au
54
Mg
15M
TTT
-2.441
0.010
0.000
AlAu
54
15M
TTT
-4.253
0.010
0.000
Au
54
Si
15M
TTT
-5.051
0.006
0.000
Au
54
P
15M
TTT
-4.079
0.006
0.000
Au
54
S
15M
TTT
-3.898
0.007
0.000
Au
54
Cl
15M
TTT
-2.562
0.010
0.000
Au
54
Ar
15M
TTT
-0.005
0.006
0.000
Au
54
H
15M
TTT
-2.247
0.010
0.000
Au
54
He
15M
TTT
-0.007
0.009
0.000
Au
54
Li
15M
TTT
-2.541
0.009
0.000
Au
54
Be
15M
TTT
-2.713
0.009
0.000
Au
54
B
15M
TTT
-4.341
0.009
0.000
Au
54
C
15M
TTT
-4.185
0.006
0.000
Au
54
N
15M
TTT
-2.172
0.010
0.000
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