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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
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Volume
✕
Maximum stress
✕
Energy
✕
1
2654.442
0.012
-168.070
2
2654.442
0.011
-165.069
3
2654.442
0.011
-168.230
4
2654.442
0.010
-169.147
5
2654.442
0.011
-171.055
6
2654.442
0.011
-171.207
7
2654.442
0.011
-170.577
8
2654.442
0.011
-169.926
9
2654.442
0.011
-168.695
10
2654.442
0.011
-165.085
11
2654.442
0.011
-167.652
12
2654.442
0.010
-167.509
13
2654.442
0.010
-169.611
14
2654.442
0.010
-170.944
15
2654.442
0.011
-171.031
16
2654.442
0.011
-169.906
17
2654.442
0.011
-167.868
18
2654.442
0.011
-165.095
19
2654.442
0.011
-168.428
20
2654.442
0.011
-165.069
21
2654.442
0.012
-167.904
22
2654.442
0.012
-167.816
23
2654.442
0.011
-169.754
24
2654.442
0.011
-170.497
25
2654.442
0.011
-170.360
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