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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 576-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
str_E
✕
Dipole_val
✕
576
-192.880
-0.041
577
-195.885
0.281
578
-192.846
-0.019
579
-195.366
-3.579
580
-194.841
-0.919
581
-196.257
0.323
582
-197.311
0.960
583
-197.708
1.474
584
-197.707
1.815
585
-197.040
1.950
586
-192.865
-0.016
587
-194.968
-4.587
588
-194.352
-2.541
589
-195.938
-0.969
590
-197.142
0.022
591
-197.546
0.571
592
-197.153
1.109
593
-196.079
1.499
594
-192.878
-0.070
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