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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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VASP file
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Dipole_val
ads_E
ads_site
Time since creation (age)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
atom_E
✕
PBC
✕
Mass
✕
plane_index
✕
Calculator
✕
501
Cu
72
P
-252.094
-1.888
TTT
4606.286
110
vasp
502
Cu
72
S
-252.094
-0.945
TTT
4607.372
110
vasp
503
Cu
72
Cl
-252.094
-0.243
TTT
4610.762
110
vasp
504
Cu
72
Ar
-252.094
-0.025
TTT
4615.260
110
vasp
505
Cu
72
H
-252.094
-1.117
TTT
4576.320
110
vasp
506
Cu
72
He
-252.094
0.002
TTT
4579.315
110
vasp
507
Cu
72
Li
-252.094
-0.299
TTT
4582.252
110
vasp
508
BeCu
72
-252.094
-0.039
TTT
4584.324
110
vasp
509
Cu
72
B
-252.094
-0.349
TTT
4586.122
110
vasp
510
Cu
72
C
-252.094
-1.248
TTT
4587.323
110
vasp
511
Cu
72
N
-252.094
-3.124
TTT
4589.319
110
vasp
512
Cu
72
O
-252.094
-1.533
TTT
4591.311
110
vasp
513
Cu
72
F
-252.094
-0.424
TTT
4594.310
110
vasp
514
Cu
72
Ne
-252.094
-0.013
TTT
4595.492
110
vasp
515
Cu
72
Na
-252.094
-0.225
TTT
4598.302
110
vasp
516
Cu
72
Mg
-252.094
-0.004
TTT
4599.617
110
vasp
517
AlCu
72
-252.094
-0.295
TTT
4602.294
110
vasp
518
Cu
72
Si
-252.094
-0.830
TTT
4603.397
110
vasp
519
Cu
72
P
-252.094
-1.888
TTT
4606.286
110
vasp
520
Cu
72
S
-252.094
-0.945
TTT
4607.372
110
vasp
521
Cu
72
Cl
-252.094
-0.243
TTT
4610.762
110
vasp
522
Cu
72
Ar
-252.094
-0.025
TTT
4615.260
110
vasp
523
Cu
54
H
-192.845
-1.120
TTT
3432.492
111
vasp
524
Cu
54
He
-192.845
0.002
TTT
3435.487
111
vasp
525
Cu
54
Li
-192.845
-0.299
TTT
3438.424
111
vasp
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