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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 576-8 out of 8
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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)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Energy
✕
PBC
✕
576
Cu
54
Ar
-192.880
TTT
577
Cu
54
H
-195.885
TTT
578
Cu
54
He
-192.846
TTT
579
Cu
54
Li
-195.366
TTT
580
BeCu
54
-194.841
TTT
581
Cu
54
B
-196.257
TTT
582
Cu
54
C
-197.311
TTT
583
Cu
54
N
-197.708
TTT
584
Cu
54
O
-197.707
TTT
585
Cu
54
F
-197.040
TTT
586
Cu
54
Ne
-192.865
TTT
587
Cu
54
Na
-194.968
TTT
588
Cu
54
Mg
-194.352
TTT
589
AlCu
54
-195.938
TTT
590
Cu
54
Si
-197.142
TTT
591
Cu
54
P
-197.546
TTT
592
Cu
54
S
-197.153
TTT
593
Cu
54
Cl
-196.079
TTT
594
Cu
54
Ar
-192.878
TTT
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