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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 551-575 out of 594
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Dipole_val
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Uniqe row ID (id)
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
50
100
200
Formula
✕
Magnetic moment
✕
PBC
✕
Energy
✕
ads_E
✕
Cu
54
Na
-0.000
TTT
-195.024
-1.954
Cu
54
Mg
-0.000
TTT
-194.556
-1.707
AlCu
54
0.000
TTT
-196.324
-3.184
Cu
54
Si
0.000
TTT
-197.777
-4.102
Cu
54
P
0.000
TTT
-198.547
-3.815
Cu
54
S
0.000
TTT
-198.308
-4.518
Cu
54
Cl
-0.000
TTT
-196.481
-3.393
Cu
54
Ar
0.000
TTT
-192.878
-0.008
Cu
54
H
-0.000
TTT
-196.523
-2.559
Cu
54
He
0.000
TTT
-192.846
-0.003
Cu
54
Li
0.000
TTT
-195.466
-2.322
BeCu
54
-0.000
TTT
-195.474
-2.589
Cu
54
B
0.000
TTT
-197.691
-4.498
Cu
54
C
0.000
TTT
-199.256
-5.161
Cu
54
N
-0.000
TTT
-199.896
-3.931
Cu
54
O
-0.000
TTT
-199.469
-5.094
Cu
54
F
0.000
TTT
-197.505
-4.236
Cu
54
Ne
0.000
TTT
-192.866
-0.008
Cu
54
Na
-0.000
TTT
-195.018
-1.948
Cu
54
Mg
0.000
TTT
-194.540
-1.691
AlCu
54
0.000
TTT
-196.341
-3.201
Cu
54
Si
-0.000
TTT
-197.812
-4.137
Cu
54
P
-0.000
TTT
-198.588
-3.853
Cu
54
S
-0.000
TTT
-198.347
-4.557
Cu
54
Cl
0.000
TTT
-196.406
-3.318
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