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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 1-25 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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
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200
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ID
✕
Formula
✕
Calculator
✕
Charge
✕
Mass
✕
distance
✕
PBC
✕
1
Au
54
H
vasp
0.000
10637.203
0.464
TTT
2
Au
54
He
vasp
0.000
10640.197
3.597
TTT
3
Au
54
Li
vasp
0.000
10643.135
1.620
TTT
4
Au
54
Be
vasp
0.000
10645.207
0.461
TTT
5
Au
54
B
vasp
0.000
10647.005
0.094
TTT
6
Au
54
C
vasp
0.000
10648.206
0.055
TTT
7
Au
54
N
vasp
0.000
10650.202
0.748
TTT
8
Au
54
O
vasp
0.000
10652.194
0.843
TTT
9
Au
54
F
vasp
0.000
10655.193
1.259
TTT
10
Au
54
Ne
vasp
0.000
10656.374
3.424
TTT
11
Au
54
Na
vasp
0.000
10659.184
2.111
TTT
12
Au
54
Mg
vasp
0.000
10660.500
1.410
TTT
13
AlAu
54
vasp
0.000
10663.176
0.934
TTT
14
Au
54
Si
vasp
0.000
10664.280
0.866
TTT
15
Au
54
P
vasp
0.000
10667.168
1.150
TTT
16
Au
54
S
vasp
0.000
10668.255
1.251
TTT
17
Au
54
Cl
vasp
0.000
10671.645
1.721
TTT
18
Au
54
Ar
vasp
0.000
10676.143
3.651
TTT
19
Au
54
H
vasp
0.000
10637.203
0.885
TTT
20
Au
54
He
vasp
0.000
10640.197
3.568
TTT
21
Au
54
Li
vasp
0.000
10643.135
1.954
TTT
22
Au
54
Be
vasp
0.000
10645.207
1.213
TTT
23
Au
54
B
vasp
0.000
10647.005
0.861
TTT
24
Au
54
C
vasp
0.000
10648.206
1.062
TTT
25
Au
54
N
vasp
0.000
10650.202
1.146
TTT
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