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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 151-127 out of 127
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Uniqe row ID (id)
Magnetic moment (magmom)
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
Formula
✕
Mass
✕
atom_E
✕
Maximum force
✕
Au
45
N
8877.503
-3.124
0.008
Au
45
O
8879.495
-1.533
0.005
Au
45
F
8882.494
-0.424
0.009
Au
45
Ne
8883.675
-0.013
0.009
Au
45
Na
8886.485
-0.225
0.004
Au
45
Mg
8887.801
-0.004
0.007
AlAu
45
8890.477
-0.295
0.007
Au
45
Si
8891.581
-0.830
0.005
Au
45
P
8894.469
-1.888
0.009
Au
45
S
8895.556
-0.945
0.009
Au
45
Cl
8898.946
-0.243
0.006
Au
45
Ar
8903.444
-0.025
0.006
Au
45
H
8864.504
-1.120
0.010
Au
45
He
8867.498
0.002
0.010
Au
45
Li
8870.436
-0.299
0.009
Au
45
Be
8872.508
-0.039
0.010
Au
45
B
8874.306
-0.349
0.008
Au
45
C
8875.507
-1.250
0.008
Au
45
N
8877.503
-3.120
0.009
Au
45
O
8879.495
-1.530
0.007
Au
45
F
8882.494
-0.424
0.009
Au
45
Ne
8883.675
-0.013
0.008
Au
45
Na
8886.485
-0.225
0.007
Au
45
Mg
8887.801
-0.004
0.007
AlAu
45
8890.477
-0.295
0.010
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