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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 551-575 out of 594
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Dipole_val
ads_E
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Maximum stress
✕
Calculator
✕
ads_site
✕
Mass
✕
551
0.008
vasp
3h
17285.869
552
0.007
vasp
3h
17285.869
553
0.007
vasp
3h
17285.869
554
0.006
vasp
3h
17285.869
555
0.006
vasp
3h
17285.869
556
0.006
vasp
3h
17285.869
557
0.006
vasp
3h
17285.869
558
0.007
vasp
3h
17285.869
559
0.007
vasp
1b
17285.869
560
0.007
vasp
1b
17285.869
561
0.008
vasp
1b
17285.869
562
0.008
vasp
1b
17285.869
563
0.008
vasp
1b
17285.869
564
0.008
vasp
1b
17285.869
565
0.005
vasp
1b
17285.869
566
0.005
vasp
1b
17285.869
567
0.006
vasp
1b
17285.869
568
0.007
vasp
1b
17285.869
569
0.008
vasp
1b
17285.869
570
0.008
vasp
1b
17285.869
571
0.007
vasp
1b
17285.869
572
0.006
vasp
1b
17285.869
573
0.006
vasp
1b
17285.869
574
0.005
vasp
1b
17285.869
575
0.006
vasp
1b
17285.869
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