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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 76-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
Volume
✕
76
Au
72
Be
vasp
3649.858
77
Au
72
B
vasp
3649.858
78
Au
72
C
vasp
3649.858
79
Au
72
N
vasp
3649.858
80
Au
72
O
vasp
3649.858
81
Au
72
F
vasp
3649.858
82
Au
72
Ne
vasp
3649.858
83
Au
72
Na
vasp
3649.858
84
Au
72
Mg
vasp
3649.858
85
AlAu
72
vasp
3649.858
86
Au
72
Si
vasp
3649.858
87
Au
72
P
vasp
3649.858
88
Au
72
S
vasp
3649.858
89
Au
72
Cl
vasp
3649.858
90
Au
72
Ar
vasp
3649.858
91
Au
72
H
vasp
3649.858
92
Au
72
He
vasp
3649.858
93
Au
72
Li
vasp
3649.858
94
Au
72
Be
vasp
3649.858
95
Au
72
B
vasp
3649.858
96
Au
72
C
vasp
3649.858
97
Au
72
N
vasp
3649.858
98
Au
72
O
vasp
3649.858
99
Au
72
F
vasp
3649.858
100
Au
72
Ne
vasp
3649.858
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