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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
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
PBC
✕
1
Au
54
H
-168.070
TTT
2
Au
54
He
-165.069
TTT
3
Au
54
Li
-168.230
TTT
4
Au
54
Be
-169.147
TTT
5
Au
54
B
-171.055
TTT
6
Au
54
C
-171.207
TTT
7
Au
54
N
-170.577
TTT
8
Au
54
O
-169.926
TTT
9
Au
54
F
-168.695
TTT
10
Au
54
Ne
-165.085
TTT
11
Au
54
Na
-167.652
TTT
12
Au
54
Mg
-167.509
TTT
13
AlAu
54
-169.611
TTT
14
Au
54
Si
-170.944
TTT
15
Au
54
P
-171.031
TTT
16
Au
54
S
-169.906
TTT
17
Au
54
Cl
-167.868
TTT
18
Au
54
Ar
-165.095
TTT
19
Au
54
H
-168.428
TTT
20
Au
54
He
-165.069
TTT
21
Au
54
Li
-167.904
TTT
22
Au
54
Be
-167.816
TTT
23
Au
54
B
-169.754
TTT
24
Au
54
C
-170.497
TTT
25
Au
54
N
-170.360
TTT
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