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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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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
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
↓
ID
✕
Formula
✕
Number of atoms
✕
Mass
✕
Magnetic moment
✕
1
Au
54
H
55
10637.203
0.000
2
Au
54
He
55
10640.197
0.000
3
Au
54
Li
55
10643.135
-0.000
4
Au
54
Be
55
10645.207
0.000
5
Au
54
B
55
10647.005
0.000
6
Au
54
C
55
10648.206
-0.000
7
Au
54
N
55
10650.202
-0.000
8
Au
54
O
55
10652.194
0.000
9
Au
54
F
55
10655.193
0.000
10
Au
54
Ne
55
10656.374
0.000
11
Au
54
Na
55
10659.184
-0.000
12
Au
54
Mg
55
10660.500
0.000
13
AlAu
54
55
10663.176
-0.000
14
Au
54
Si
55
10664.280
-0.000
15
Au
54
P
55
10667.168
0.000
16
Au
54
S
55
10668.255
0.000
17
Au
54
Cl
55
10671.645
0.000
18
Au
54
Ar
55
10676.143
-0.000
19
Au
54
H
55
10637.203
0.000
20
Au
54
He
55
10640.197
-0.000
21
Au
54
Li
55
10643.135
0.000
22
Au
54
Be
55
10645.207
-0.000
23
Au
54
B
55
10647.005
-0.000
24
Au
54
C
55
10648.206
0.000
25
Au
54
N
55
10650.202
0.000
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