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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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VASP file
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Dipole_val
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
100
200
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ID
✕
Maximum stress
✕
Calculator
✕
ads_site
✕
Mass
✕
ads_E
✕
551
0.008
vasp
3h
17285.869
-1.954
552
0.007
vasp
3h
17285.869
-1.707
553
0.007
vasp
3h
17285.869
-3.184
554
0.006
vasp
3h
17285.869
-4.102
555
0.006
vasp
3h
17285.869
-3.815
556
0.006
vasp
3h
17285.869
-4.518
557
0.006
vasp
3h
17285.869
-3.393
558
0.007
vasp
3h
17285.869
-0.008
559
0.007
vasp
1b
17285.869
-2.559
560
0.007
vasp
1b
17285.869
-0.003
561
0.008
vasp
1b
17285.869
-2.322
562
0.008
vasp
1b
17285.869
-2.589
563
0.008
vasp
1b
17285.869
-4.498
564
0.008
vasp
1b
17285.869
-5.161
565
0.005
vasp
1b
17285.869
-3.931
566
0.005
vasp
1b
17285.869
-5.094
567
0.006
vasp
1b
17285.869
-4.236
568
0.007
vasp
1b
17285.869
-0.008
569
0.008
vasp
1b
17285.869
-1.948
570
0.008
vasp
1b
17285.869
-1.691
571
0.007
vasp
1b
17285.869
-3.201
572
0.006
vasp
1b
17285.869
-4.137
573
0.006
vasp
1b
17285.869
-3.853
574
0.005
vasp
1b
17285.869
-4.557
575
0.006
vasp
1b
17285.869
-3.318
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