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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
last_column file
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Dipole_val
Time since creation (age)
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)
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
✕
ads_E
✕
atom_E
✕
plane_index
✕
551
0.008
vasp
3h
17285.869
-1.954
-0.225
111
552
0.007
vasp
3h
17285.869
-1.707
-0.004
111
553
0.007
vasp
3h
17285.869
-3.184
-0.295
111
554
0.006
vasp
3h
17285.869
-4.102
-0.830
111
555
0.006
vasp
3h
17285.869
-3.815
-1.888
111
556
0.006
vasp
3h
17285.869
-4.518
-0.945
111
557
0.006
vasp
3h
17285.869
-3.393
-0.243
111
558
0.007
vasp
3h
17285.869
-0.008
-0.025
111
559
0.007
vasp
1b
17285.869
-2.559
-1.120
111
560
0.007
vasp
1b
17285.869
-0.003
0.002
111
561
0.008
vasp
1b
17285.869
-2.322
-0.299
111
562
0.008
vasp
1b
17285.869
-2.589
-0.039
111
563
0.008
vasp
1b
17285.869
-4.498
-0.349
111
564
0.008
vasp
1b
17285.869
-5.161
-1.250
111
565
0.005
vasp
1b
17285.869
-3.931
-3.120
111
566
0.005
vasp
1b
17285.869
-5.094
-1.530
111
567
0.006
vasp
1b
17285.869
-4.236
-0.424
111
568
0.007
vasp
1b
17285.869
-0.008
-0.013
111
569
0.008
vasp
1b
17285.869
-1.948
-0.225
111
570
0.008
vasp
1b
17285.869
-1.691
-0.004
111
571
0.007
vasp
1b
17285.869
-3.201
-0.295
111
572
0.006
vasp
1b
17285.869
-4.137
-0.830
111
573
0.006
vasp
1b
17285.869
-3.853
-1.890
111
574
0.005
vasp
1b
17285.869
-4.557
-0.945
111
575
0.006
vasp
1b
17285.869
-3.318
-0.243
111
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