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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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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Age
✕
Mass
✕
Maximum stress
✕
PBC
✕
Au
54
H
15M
10637.203
0.012
TTT
Au
54
He
15M
10640.197
0.011
TTT
Au
54
Li
15M
10643.135
0.011
TTT
Au
54
Be
15M
10645.207
0.010
TTT
Au
54
B
15M
10647.005
0.011
TTT
Au
54
C
15M
10648.206
0.011
TTT
Au
54
N
15M
10650.202
0.011
TTT
Au
54
O
15M
10652.194
0.011
TTT
Au
54
F
15M
10655.193
0.011
TTT
Au
54
Ne
15M
10656.374
0.011
TTT
Au
54
Na
15M
10659.184
0.011
TTT
Au
54
Mg
15M
10660.500
0.010
TTT
AlAu
54
15M
10663.176
0.010
TTT
Au
54
Si
15M
10664.280
0.010
TTT
Au
54
P
15M
10667.168
0.011
TTT
Au
54
S
15M
10668.255
0.011
TTT
Au
54
Cl
15M
10671.645
0.011
TTT
Au
54
Ar
15M
10676.143
0.011
TTT
Au
54
H
15M
10637.203
0.011
TTT
Au
54
He
15M
10640.197
0.011
TTT
Au
54
Li
15M
10643.135
0.012
TTT
Au
54
Be
15M
10645.207
0.012
TTT
Au
54
B
15M
10647.005
0.011
TTT
Au
54
C
15M
10648.206
0.011
TTT
Au
54
N
15M
10650.202
0.011
TTT
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