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MATLAB-code
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 526-8 out of 8
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ads_E
ads_site
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
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Username
✕
Dipole_val
✕
Age
✕
slab_E
✕
Calculator
✕
Mass
✕
526
hecc
-0.793
15M
-192.845
vasp
17285.869
527
hecc
0.375
15M
-192.845
vasp
17285.869
528
hecc
0.645
15M
-192.845
vasp
17285.869
529
hecc
0.716
15M
-192.845
vasp
17285.869
530
hecc
0.779
15M
-192.845
vasp
17285.869
531
hecc
0.691
15M
-192.845
vasp
17285.869
532
hecc
-0.008
15M
-192.845
vasp
17285.869
533
hecc
-4.509
15M
-192.845
vasp
17285.869
534
hecc
-2.586
15M
-192.845
vasp
17285.869
535
hecc
-0.999
15M
-192.845
vasp
17285.869
536
hecc
0.033
15M
-192.845
vasp
17285.869
537
hecc
0.599
15M
-192.845
vasp
17285.869
538
hecc
0.730
15M
-192.845
vasp
17285.869
539
hecc
0.342
15M
-192.845
vasp
17285.869
540
hecc
-0.060
15M
-192.845
vasp
17285.869
541
hecc
0.018
15M
-192.845
vasp
17285.869
542
hecc
-0.018
15M
-192.845
vasp
17285.869
543
hecc
-3.363
15M
-192.845
vasp
17285.869
544
hecc
-0.802
15M
-192.845
vasp
17285.869
545
hecc
0.352
15M
-192.845
vasp
17285.869
546
hecc
0.620
15M
-192.845
vasp
17285.869
547
hecc
0.718
15M
-192.845
vasp
17285.869
548
hecc
0.820
15M
-192.845
vasp
17285.869
549
hecc
0.747
15M
-192.845
vasp
17285.869
550
hecc
-0.010
15M
-192.845
vasp
17285.869
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