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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 51-75 out of 594
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last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
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
↓
ID
✕
Formula
✕
Calculator
✕
Charge
✕
Mass
✕
51
Au
54
P
vasp
0.000
10667.168
52
Au
54
S
vasp
0.000
10668.255
53
Au
54
Cl
vasp
0.000
10671.645
54
Au
54
Ar
vasp
0.000
10676.143
55
Au
72
H
vasp
0.000
14182.601
56
Au
72
He
vasp
0.000
14185.596
57
Au
72
Li
vasp
0.000
14188.533
58
Au
72
Be
vasp
0.000
14190.605
59
Au
72
B
vasp
0.000
14192.403
60
Au
72
C
vasp
0.000
14193.604
61
Au
72
N
vasp
0.000
14195.600
62
Au
72
O
vasp
0.000
14197.592
63
Au
72
F
vasp
0.000
14200.591
64
Au
72
Ne
vasp
0.000
14201.773
65
Au
72
Na
vasp
0.000
14204.583
66
Au
72
Mg
vasp
0.000
14205.898
67
AlAu
72
vasp
0.000
14208.575
68
Au
72
Si
vasp
0.000
14209.678
69
Au
72
P
vasp
0.000
14212.567
70
Au
72
S
vasp
0.000
14213.653
71
Au
72
Cl
vasp
0.000
14217.043
72
Au
72
Ar
vasp
0.000
14221.541
73
Au
72
H
vasp
0.000
14182.601
74
Au
72
He
vasp
0.000
14185.596
75
Au
72
Li
vasp
0.000
14188.533
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