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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
Time since creation (age)
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
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
atom_E
✕
Username
✕
Mass
✕
PBC
✕
ads_site
✕
Au
54
H
-1.117
hecc
10637.203
TTT
2f
Au
54
He
0.002
hecc
10640.197
TTT
2f
Au
54
Li
-0.299
hecc
10643.135
TTT
2f
Au
54
Be
-0.039
hecc
10645.207
TTT
2f
Au
54
B
-0.349
hecc
10647.005
TTT
2f
Au
54
C
-1.248
hecc
10648.206
TTT
2f
Au
54
N
-3.124
hecc
10650.202
TTT
2f
Au
54
O
-1.533
hecc
10652.194
TTT
2f
Au
54
F
-0.424
hecc
10655.193
TTT
2f
Au
54
Ne
-0.013
hecc
10656.374
TTT
2f
Au
54
Na
-0.225
hecc
10659.184
TTT
2f
Au
54
Mg
-0.004
hecc
10660.500
TTT
2f
AlAu
54
-0.295
hecc
10663.176
TTT
2f
Au
54
Si
-0.830
hecc
10664.280
TTT
2f
Au
54
P
-1.888
hecc
10667.168
TTT
2f
Au
54
S
-0.945
hecc
10668.255
TTT
2f
Au
54
Cl
-0.243
hecc
10671.645
TTT
2f
Au
54
Ar
-0.025
hecc
10676.143
TTT
2f
Au
54
H
-1.117
hecc
10637.203
TTT
1b
Au
54
He
0.002
hecc
10640.197
TTT
1b
Au
54
Li
-0.299
hecc
10643.135
TTT
1b
Au
54
Be
-0.039
hecc
10645.207
TTT
1b
Au
54
B
-0.349
hecc
10647.005
TTT
1b
Au
54
C
-1.248
hecc
10648.206
TTT
1b
Au
54
N
-3.124
hecc
10650.202
TTT
1b
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