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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 551-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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
Volume of unit cell (volume)
Rows: 25
10
25
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200
↓
ID
✕
Username
✕
Dipole_val
✕
Charge
✕
551
hecc
-4.502
0.000
552
hecc
-2.595
0.000
553
hecc
-1.006
0.000
554
hecc
0.043
0.000
555
hecc
0.624
0.000
556
hecc
0.764
0.000
557
hecc
0.388
0.000
558
hecc
-0.053
0.000
559
hecc
0.014
0.000
560
hecc
-0.017
0.000
561
hecc
-3.370
0.000
562
hecc
-0.736
0.000
563
hecc
0.322
0.000
564
hecc
0.460
0.000
565
hecc
0.716
0.000
566
hecc
0.781
0.000
567
hecc
0.687
0.000
568
hecc
-0.008
0.000
569
hecc
-4.513
0.000
570
hecc
-2.577
0.000
571
hecc
-0.999
0.000
572
hecc
0.034
0.000
573
hecc
0.602
0.000
574
hecc
0.738
0.000
575
hecc
0.581
0.000
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