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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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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
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
✕
Volume
✕
51
Au
54
P
2654.442
52
Au
54
S
2654.442
53
Au
54
Cl
2654.442
54
Au
54
Ar
2654.442
55
Au
72
H
3649.858
56
Au
72
He
3649.858
57
Au
72
Li
3649.858
58
Au
72
Be
3649.858
59
Au
72
B
3649.858
60
Au
72
C
3649.858
61
Au
72
N
3649.858
62
Au
72
O
3649.858
63
Au
72
F
3649.858
64
Au
72
Ne
3649.858
65
Au
72
Na
3649.858
66
Au
72
Mg
3649.858
67
AlAu
72
3649.858
68
Au
72
Si
3649.858
69
Au
72
P
3649.858
70
Au
72
S
3649.858
71
Au
72
Cl
3649.858
72
Au
72
Ar
3649.858
73
Au
72
H
3649.858
74
Au
72
He
3649.858
75
Au
72
Li
3649.858
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