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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
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
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25
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200
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ID
✕
str_E
✕
ads_site
✕
Charge
✕
451
-255.415
2f
0.000
452
-252.134
2f
0.000
453
-254.815
2f
0.000
454
-255.427
2f
0.000
455
-257.801
2f
0.000
456
-259.212
2f
0.000
457
-259.365
2f
0.000
458
-258.600
2f
0.000
459
-256.596
2f
0.000
460
-252.153
2f
0.000
461
-254.282
2f
0.000
462
-254.080
2f
0.000
463
-256.161
2f
0.000
464
-257.851
2f
0.000
465
-258.569
2f
0.000
466
-257.977
2f
0.000
467
-255.701
2f
0.000
468
-252.160
2f
0.000
469
-255.660
3b
0.000
470
-252.135
3b
0.000
471
-254.271
3b
0.000
472
-253.940
3b
0.000
473
-256.075
3b
0.000
474
-259.005
3b
0.000
475
-258.378
3b
0.000
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