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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 576-594 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
✕
576
-0.041
15M
TTT
-0.009
0.007
-192.880
577
0.281
15M
TTT
-1.923
0.007
-195.885
578
-0.019
15M
TTT
-0.003
0.007
-192.846
579
-3.579
15M
TTT
-2.222
0.008
-195.366
580
-0.919
15M
TTT
-1.956
0.008
-194.841
581
0.323
15M
TTT
-3.063
0.007
-196.257
582
0.960
15M
TTT
-3.219
0.008
-197.311
583
1.474
15M
TTT
-1.739
0.007
-197.708
584
1.815
15M
TTT
-3.329
0.007
-197.707
585
1.950
15M
TTT
-3.771
0.006
-197.040
586
-0.016
15M
TTT
-0.007
0.007
-192.865
587
-4.587
15M
TTT
-1.898
0.008
-194.968
588
-2.541
15M
TTT
-1.504
0.008
-194.352
589
-0.969
15M
TTT
-2.799
0.007
-195.938
590
0.022
15M
TTT
-3.467
0.008
-197.142
591
0.571
15M
TTT
-2.813
0.008
-197.546
592
1.109
15M
TTT
-3.363
0.008
-197.153
593
1.499
15M
TTT
-2.991
0.006
-196.079
594
-0.070
15M
TTT
-0.007
0.007
-192.878
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