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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 576-594 out of 594
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ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
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ID
✕
ads_site
✕
Dipole_val
✕
Volume
✕
19
1b
-0.004
2654.442
18
2f
-0.077
2654.442
17
2f
0.752
2654.442
16
2f
0.191
2654.442
15
2f
0.008
2654.442
14
2f
-0.276
2654.442
13
2f
-0.805
2654.442
12
2f
-2.555
2654.442
11
2f
-4.669
2654.442
10
2f
-0.012
2654.442
9
2f
1.029
2654.442
8
2f
0.594
2654.442
7
2f
0.360
2654.442
6
2f
0.044
2654.442
5
2f
-0.022
2654.442
4
2f
-0.238
2654.442
3
2f
-2.696
2654.442
2
2f
-0.011
2654.442
1
2f
-0.123
2654.442
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