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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 26-50 out of 594
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VASP file
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Dipole_val
ads_site
Time since creation (age)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Calculator
✕
atom_E
✕
ads_E
✕
26
vasp
-1.533
-3.356
27
vasp
-0.424
-3.390
28
vasp
-0.013
-0.008
29
vasp
-0.225
-2.150
30
vasp
-0.004
-1.750
31
vasp
-0.295
-3.303
32
vasp
-0.830
-4.042
33
vasp
-1.888
-3.107
34
vasp
-0.945
-3.427
35
vasp
-0.243
-2.748
36
vasp
-0.025
-0.004
37
vasp
-1.117
-1.953
38
vasp
0.002
-0.005
39
vasp
-0.299
-2.265
40
vasp
-0.039
-1.631
41
vasp
-0.349
-2.999
42
vasp
-1.248
-2.695
43
vasp
-3.124
-0.767
44
vasp
-1.533
-2.278
45
vasp
-0.424
-3.022
46
vasp
-0.013
-0.004
47
vasp
-0.225
-1.952
48
vasp
-0.004
-1.273
49
vasp
-0.295
-2.745
50
vasp
-0.830
-2.884
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