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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
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
str_E
✕
Maximum force
✕
slab_E
✕
576
Cu
54
Ar
-192.880
-192.880
0.012
-192.845
577
Cu
54
H
-195.885
-195.885
0.006
-192.845
578
Cu
54
He
-192.846
-192.846
0.009
-192.845
579
Cu
54
Li
-195.366
-195.366
0.008
-192.845
580
BeCu
54
-194.841
-194.841
0.008
-192.845
581
Cu
54
B
-196.257
-196.257
0.011
-192.845
582
Cu
54
C
-197.311
-197.311
0.009
-192.845
583
Cu
54
N
-197.708
-197.708
0.479
-192.845
584
Cu
54
O
-197.707
-197.707
0.007
-192.845
585
Cu
54
F
-197.040
-197.040
0.010
-192.845
586
Cu
54
Ne
-192.865
-192.865
0.009
-192.845
587
Cu
54
Na
-194.968
-194.968
0.009
-192.845
588
Cu
54
Mg
-194.352
-194.352
0.008
-192.845
589
AlCu
54
-195.938
-195.938
0.007
-192.845
590
Cu
54
Si
-197.142
-197.142
0.008
-192.845
591
Cu
54
P
-197.546
-197.546
0.008
-192.845
592
Cu
54
S
-197.153
-197.153
0.009
-192.845
593
Cu
54
Cl
-196.079
-196.079
0.008
-192.845
594
Cu
54
Ar
-192.878
-192.878
0.010
-192.845
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