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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_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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
100
200
↓
ID
✕
Formula
✕
Magnetic moment
✕
str_E
✕
distance
✕
451
Cu
72
H
-0.000
-255.415
0.450
452
Cu
72
He
-0.000
-252.134
3.443
453
Cu
72
Li
-0.000
-254.815
1.446
454
BeCu
72
0.000
-255.427
0.756
455
Cu
72
B
-0.000
-257.801
0.457
456
Cu
72
C
-0.000
-259.212
0.360
457
Cu
72
N
0.000
-259.365
0.400
458
Cu
72
O
0.000
-258.600
0.561
459
Cu
72
F
0.000
-256.596
0.997
460
Cu
72
Ne
-0.000
-252.153
3.322
461
Cu
72
Na
-0.000
-254.282
1.908
462
Cu
72
Mg
-0.000
-254.080
1.395
463
AlCu
72
-0.000
-256.161
1.086
464
Cu
72
Si
-0.000
-257.851
0.917
465
Cu
72
P
-0.000
-258.569
0.924
466
Cu
72
S
0.000
-257.977
1.028
467
Cu
72
Cl
-0.000
-255.701
1.470
468
Cu
72
Ar
0.000
-252.160
3.492
469
Cu
72
H
0.000
-255.660
1.065
470
Cu
72
He
-0.000
-252.135
3.762
471
Cu
72
Li
0.000
-254.271
2.042
472
BeCu
72
0.000
-253.940
1.552
473
Cu
72
B
0.000
-256.075
0.820
474
Cu
72
C
-0.000
-259.005
-1.144
475
Cu
72
N
-0.000
-258.378
1.014
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