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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
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
↓
ID
✕
Formula
✕
distance
✕
atom_E
✕
Age
✕
Energy
✕
1
Au
54
H
0.464
-1.117
15M
-168.070
2
Au
54
He
3.597
0.002
15M
-165.069
3
Au
54
Li
1.620
-0.299
15M
-168.230
4
Au
54
Be
0.461
-0.039
15M
-169.147
5
Au
54
B
0.094
-0.349
15M
-171.055
6
Au
54
C
0.055
-1.248
15M
-171.207
7
Au
54
N
0.748
-3.124
15M
-170.577
8
Au
54
O
0.843
-1.533
15M
-169.926
9
Au
54
F
1.259
-0.424
15M
-168.695
10
Au
54
Ne
3.424
-0.013
15M
-165.085
11
Au
54
Na
2.111
-0.225
15M
-167.652
12
Au
54
Mg
1.410
-0.004
15M
-167.509
13
AlAu
54
0.934
-0.295
15M
-169.611
14
Au
54
Si
0.866
-0.830
15M
-170.944
15
Au
54
P
1.150
-1.888
15M
-171.031
16
Au
54
S
1.251
-0.945
15M
-169.906
17
Au
54
Cl
1.721
-0.243
15M
-167.868
18
Au
54
Ar
3.651
-0.025
15M
-165.095
19
Au
54
H
0.885
-1.117
15M
-168.428
20
Au
54
He
3.568
0.002
15M
-165.069
21
Au
54
Li
1.954
-0.299
15M
-167.904
22
Au
54
Be
1.213
-0.039
15M
-167.816
23
Au
54
B
0.861
-0.349
15M
-169.754
24
Au
54
C
1.062
-1.248
15M
-170.497
25
Au
54
N
1.146
-3.124
15M
-170.360
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