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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 501-525 out of 594
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Dipole_val
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
↓
ID
✕
Formula
✕
Mass
✕
Age
✕
distance
✕
ads_E
✕
str_E
✕
plane_index
✕
atom_E
✕
501
Cu
72
P
4606.286
15M
0.877
-4.158
-258.140
110
-1.888
502
Cu
72
S
4607.372
15M
0.983
-4.563
-257.602
110
-0.945
503
Cu
72
Cl
4610.762
15M
1.583
-3.480
-255.817
110
-0.243
504
Cu
72
Ar
4615.260
15M
3.561
-0.043
-252.163
110
-0.025
505
Cu
72
H
4576.320
15M
1.515
-1.905
-255.116
110
-1.117
506
Cu
72
He
4579.315
15M
3.582
-0.029
-252.122
110
0.002
507
Cu
72
Li
4582.252
15M
2.095
-1.785
-254.178
110
-0.299
508
BeCu
72
4584.324
15M
1.719
-1.340
-253.474
110
-0.039
509
Cu
72
B
4586.122
15M
1.699
-2.695
-255.137
110
-0.349
510
Cu
72
C
4587.323
15M
1.526
-2.924
-256.266
110
-1.248
511
Cu
72
N
4589.319
15M
1.504
-1.624
-256.842
110
-3.124
512
Cu
72
O
4591.311
15M
1.636
-3.458
-257.085
110
-1.533
513
Cu
72
F
4594.310
15M
1.828
-4.073
-256.591
110
-0.424
514
Cu
72
Ne
4595.492
15M
3.441
-0.032
-252.138
110
-0.013
515
Cu
72
Na
4598.302
15M
2.422
-1.541
-253.859
110
-0.225
516
Cu
72
Mg
4599.617
15M
2.196
-0.965
-253.063
110
-0.004
517
AlCu
72
4602.294
15M
2.110
-2.343
-254.732
110
-0.295
518
Cu
72
Si
4603.397
15M
1.718
-2.880
-255.804
110
-0.830
519
Cu
72
P
4606.286
15M
1.495
-2.325
-256.307
110
-1.888
520
Cu
72
S
4607.372
15M
1.748
-3.255
-256.293
110
-0.945
521
Cu
72
Cl
4610.762
15M
2.147
-3.237
-255.574
110
-0.243
522
Cu
72
Ar
4615.260
15M
3.547
-0.028
-252.148
110
-0.025
523
Cu
54
H
3432.492
15M
0.915
-2.559
-196.524
111
-1.120
524
Cu
54
He
3435.487
15M
3.701
-0.002
-192.846
111
0.002
525
Cu
54
Li
3438.424
15M
2.029
-2.334
-195.478
111
-0.299
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