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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 501-525 out of 594
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Maximum force
✕
Maximum stress
✕
Username
✕
atom_E
✕
plane_index
✕
PBC
✕
501
Cu
72
P
15M
0.007
0.009
hecc
-1.888
110
TTT
502
Cu
72
S
15M
0.005
0.008
hecc
-0.945
110
TTT
503
Cu
72
Cl
15M
0.009
0.009
hecc
-0.243
110
TTT
504
Cu
72
Ar
15M
0.011
0.009
hecc
-0.025
110
TTT
505
Cu
72
H
15M
0.006
0.009
hecc
-1.117
110
TTT
506
Cu
72
He
15M
0.009
0.010
hecc
0.002
110
TTT
507
Cu
72
Li
15M
0.004
0.010
hecc
-0.299
110
TTT
508
BeCu
72
15M
0.013
0.009
hecc
-0.039
110
TTT
509
Cu
72
B
15M
0.008
0.010
hecc
-0.349
110
TTT
510
Cu
72
C
15M
0.010
0.010
hecc
-1.248
110
TTT
511
Cu
72
N
15M
0.009
0.010
hecc
-3.124
110
TTT
512
Cu
72
O
15M
0.007
0.009
hecc
-1.533
110
TTT
513
Cu
72
F
15M
0.010
0.009
hecc
-0.424
110
TTT
514
Cu
72
Ne
15M
0.007
0.010
hecc
-0.013
110
TTT
515
Cu
72
Na
15M
0.009
0.010
hecc
-0.225
110
TTT
516
Cu
72
Mg
15M
0.006
0.009
hecc
-0.004
110
TTT
517
AlCu
72
15M
0.010
0.010
hecc
-0.295
110
TTT
518
Cu
72
Si
15M
0.013
0.010
hecc
-0.830
110
TTT
519
Cu
72
P
15M
0.008
0.010
hecc
-1.888
110
TTT
520
Cu
72
S
15M
0.009
0.009
hecc
-0.945
110
TTT
521
Cu
72
Cl
15M
0.006
0.009
hecc
-0.243
110
TTT
522
Cu
72
Ar
15M
0.008
0.010
hecc
-0.025
110
TTT
523
Cu
54
H
15M
0.005
0.007
hecc
-1.120
111
TTT
524
Cu
54
He
15M
0.010
0.007
hecc
0.002
111
TTT
525
Cu
54
Li
15M
0.006
0.008
hecc
-0.299
111
TTT
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