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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 551-575 out of 594
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ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Dipole_val
✕
Age
✕
PBC
✕
ads_E
✕
Maximum stress
✕
Energy
✕
551
-4.502
15M
TTT
-1.954
0.008
-195.024
552
-2.595
15M
TTT
-1.707
0.007
-194.556
553
-1.006
15M
TTT
-3.184
0.007
-196.324
554
0.043
15M
TTT
-4.102
0.006
-197.777
555
0.624
15M
TTT
-3.815
0.006
-198.547
556
0.764
15M
TTT
-4.518
0.006
-198.308
557
0.388
15M
TTT
-3.393
0.006
-196.481
558
-0.053
15M
TTT
-0.008
0.007
-192.878
559
0.014
15M
TTT
-2.559
0.007
-196.523
560
-0.017
15M
TTT
-0.003
0.007
-192.846
561
-3.370
15M
TTT
-2.322
0.008
-195.466
562
-0.736
15M
TTT
-2.589
0.008
-195.474
563
0.322
15M
TTT
-4.498
0.008
-197.691
564
0.460
15M
TTT
-5.161
0.008
-199.256
565
0.716
15M
TTT
-3.931
0.005
-199.896
566
0.781
15M
TTT
-5.094
0.005
-199.469
567
0.687
15M
TTT
-4.236
0.006
-197.505
568
-0.008
15M
TTT
-0.008
0.007
-192.866
569
-4.513
15M
TTT
-1.948
0.008
-195.018
570
-2.577
15M
TTT
-1.691
0.008
-194.540
571
-0.999
15M
TTT
-3.201
0.007
-196.341
572
0.034
15M
TTT
-4.137
0.006
-197.812
573
0.602
15M
TTT
-3.853
0.006
-198.588
574
0.738
15M
TTT
-4.557
0.005
-198.347
575
0.581
15M
TTT
-3.318
0.006
-196.406
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