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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 501-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Maximum stress
✕
atom_E
✕
Magnetic moment
✕
Calculator
✕
501
Cu
72
P
0.009
-1.888
0.000
vasp
502
Cu
72
S
0.008
-0.945
0.000
vasp
503
Cu
72
Cl
0.009
-0.243
0.000
vasp
504
Cu
72
Ar
0.009
-0.025
0.000
vasp
505
Cu
72
H
0.009
-1.117
-0.000
vasp
506
Cu
72
He
0.010
0.002
0.000
vasp
507
Cu
72
Li
0.010
-0.299
-0.000
vasp
508
BeCu
72
0.009
-0.039
-0.000
vasp
509
Cu
72
B
0.010
-0.349
-0.000
vasp
510
Cu
72
C
0.010
-1.248
-0.000
vasp
511
Cu
72
N
0.010
-3.124
-0.006
vasp
512
Cu
72
O
0.009
-1.533
0.000
vasp
513
Cu
72
F
0.009
-0.424
0.000
vasp
514
Cu
72
Ne
0.010
-0.013
-0.000
vasp
515
Cu
72
Na
0.010
-0.225
-0.000
vasp
516
Cu
72
Mg
0.009
-0.004
-0.000
vasp
517
AlCu
72
0.010
-0.295
-0.000
vasp
518
Cu
72
Si
0.010
-0.830
-0.000
vasp
519
Cu
72
P
0.010
-1.888
-0.000
vasp
520
Cu
72
S
0.009
-0.945
-0.000
vasp
521
Cu
72
Cl
0.009
-0.243
-0.000
vasp
522
Cu
72
Ar
0.010
-0.025
0.000
vasp
523
Cu
54
H
0.007
-1.120
-0.000
vasp
524
Cu
54
He
0.007
0.002
-0.000
vasp
525
Cu
54
Li
0.008
-0.299
0.000
vasp
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