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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 451-475 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
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
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200
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ID
✕
Formula
✕
Magnetic moment
✕
str_E
✕
distance
✕
ads_E
✕
Calculator
✕
451
Cu
72
H
-0.000
-255.415
0.450
-2.204
vasp
452
Cu
72
He
-0.000
-252.134
3.443
-0.042
vasp
453
Cu
72
Li
-0.000
-254.815
1.446
-2.422
vasp
454
BeCu
72
0.000
-255.427
0.756
-3.294
vasp
455
Cu
72
B
-0.000
-257.801
0.457
-5.359
vasp
456
Cu
72
C
-0.000
-259.212
0.360
-5.870
vasp
457
Cu
72
N
0.000
-259.365
0.400
-4.147
vasp
458
Cu
72
O
0.000
-258.600
0.561
-4.973
vasp
459
Cu
72
F
0.000
-256.596
0.997
-4.078
vasp
460
Cu
72
Ne
-0.000
-252.153
3.322
-0.046
vasp
461
Cu
72
Na
-0.000
-254.282
1.908
-1.964
vasp
462
Cu
72
Mg
-0.000
-254.080
1.395
-1.982
vasp
463
AlCu
72
-0.000
-256.161
1.086
-3.772
vasp
464
Cu
72
Si
-0.000
-257.851
0.917
-4.927
vasp
465
Cu
72
P
-0.000
-258.569
0.924
-4.587
vasp
466
Cu
72
S
0.000
-257.977
1.028
-4.939
vasp
467
Cu
72
Cl
-0.000
-255.701
1.470
-3.364
vasp
468
Cu
72
Ar
0.000
-252.160
3.492
-0.041
vasp
469
Cu
72
H
0.000
-255.660
1.065
-2.449
vasp
470
Cu
72
He
-0.000
-252.135
3.762
-0.043
vasp
471
Cu
72
Li
0.000
-254.271
2.042
-1.878
vasp
472
BeCu
72
0.000
-253.940
1.552
-1.807
vasp
473
Cu
72
B
0.000
-256.075
0.820
-3.632
vasp
474
Cu
72
C
-0.000
-259.005
-1.144
-5.663
vasp
475
Cu
72
N
-0.000
-258.378
1.014
-3.160
vasp
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