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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)
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
PBC
✕
atom_E
✕
1
Au
54
H
-165.064
TTT
-1.117
2
Au
54
He
-165.064
TTT
0.002
3
Au
54
Li
-165.064
TTT
-0.299
4
Au
54
Be
-165.064
TTT
-0.039
5
Au
54
B
-165.064
TTT
-0.349
6
Au
54
C
-165.064
TTT
-1.248
7
Au
54
N
-165.064
TTT
-3.124
8
Au
54
O
-165.064
TTT
-1.533
9
Au
54
F
-165.064
TTT
-0.424
10
Au
54
Ne
-165.064
TTT
-0.013
11
Au
54
Na
-165.064
TTT
-0.225
12
Au
54
Mg
-165.064
TTT
-0.004
13
AlAu
54
-165.064
TTT
-0.295
14
Au
54
Si
-165.064
TTT
-0.830
15
Au
54
P
-165.064
TTT
-1.888
16
Au
54
S
-165.064
TTT
-0.945
17
Au
54
Cl
-165.064
TTT
-0.243
18
Au
54
Ar
-165.064
TTT
-0.025
19
Au
54
H
-165.064
TTT
-1.117
20
Au
54
He
-165.064
TTT
0.002
21
Au
54
Li
-165.064
TTT
-0.299
22
Au
54
Be
-165.064
TTT
-0.039
23
Au
54
B
-165.064
TTT
-0.349
24
Au
54
C
-165.064
TTT
-1.248
25
Au
54
N
-165.064
TTT
-3.124
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