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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 576-594 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
Ar
-0.000
TTT
-192.880
-0.009
Cu
54
H
-0.000
TTT
-195.885
-1.923
Cu
54
He
0.000
TTT
-192.846
-0.003
Cu
54
Li
-0.000
TTT
-195.366
-2.222
BeCu
54
0.000
TTT
-194.841
-1.956
Cu
54
B
0.000
TTT
-196.257
-3.063
Cu
54
C
-0.000
TTT
-197.311
-3.219
Cu
54
N
0.005
TTT
-197.708
-1.739
Cu
54
O
0.000
TTT
-197.707
-3.329
Cu
54
F
0.000
TTT
-197.040
-3.771
Cu
54
Ne
-0.000
TTT
-192.865
-0.007
Cu
54
Na
0.000
TTT
-194.968
-1.898
Cu
54
Mg
0.000
TTT
-194.352
-1.504
AlCu
54
-0.000
TTT
-195.938
-2.799
Cu
54
Si
-0.000
TTT
-197.142
-3.467
Cu
54
P
-0.000
TTT
-197.546
-2.813
Cu
54
S
-0.000
TTT
-197.153
-3.363
Cu
54
Cl
-0.000
TTT
-196.079
-2.991
Cu
54
Ar
-0.000
TTT
-192.878
-0.007
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