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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 1-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
PBC
✕
Maximum stress
✕
atom_E
✕
Charge
✕
1
Au
54
H
0.008
TTT
0.012
-1.117
0.000
2
Au
54
He
0.006
TTT
0.011
0.002
0.000
3
Au
54
Li
0.008
TTT
0.011
-0.299
0.000
4
Au
54
Be
0.008
TTT
0.010
-0.039
0.000
5
Au
54
B
0.008
TTT
0.011
-0.349
0.000
6
Au
54
C
0.009
TTT
0.011
-1.248
0.000
7
Au
54
N
0.008
TTT
0.011
-3.124
0.000
8
Au
54
O
0.009
TTT
0.011
-1.533
0.000
9
Au
54
F
0.005
TTT
0.011
-0.424
0.000
10
Au
54
Ne
0.010
TTT
0.011
-0.013
0.000
11
Au
54
Na
0.005
TTT
0.011
-0.225
0.000
12
Au
54
Mg
0.010
TTT
0.010
-0.004
0.000
13
AlAu
54
0.010
TTT
0.010
-0.295
0.000
14
Au
54
Si
0.006
TTT
0.010
-0.830
0.000
15
Au
54
P
0.006
TTT
0.011
-1.888
0.000
16
Au
54
S
0.007
TTT
0.011
-0.945
0.000
17
Au
54
Cl
0.010
TTT
0.011
-0.243
0.000
18
Au
54
Ar
0.006
TTT
0.011
-0.025
0.000
19
Au
54
H
0.010
TTT
0.011
-1.117
0.000
20
Au
54
He
0.009
TTT
0.011
0.002
0.000
21
Au
54
Li
0.009
TTT
0.012
-0.299
0.000
22
Au
54
Be
0.009
TTT
0.012
-0.039
0.000
23
Au
54
B
0.009
TTT
0.011
-0.349
0.000
24
Au
54
C
0.006
TTT
0.011
-1.248
0.000
25
Au
54
N
0.010
TTT
0.011
-3.124
0.000
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