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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 1-25 out of 594
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Dipole_val
ads_E
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Age
✕
atom_E
✕
Mass
✕
Username
✕
distance
✕
Au
54
H
15M
-1.117
10637.203
hecc
0.464
Au
54
He
15M
0.002
10640.197
hecc
3.597
Au
54
Li
15M
-0.299
10643.135
hecc
1.620
Au
54
Be
15M
-0.039
10645.207
hecc
0.461
Au
54
B
15M
-0.349
10647.005
hecc
0.094
Au
54
C
15M
-1.248
10648.206
hecc
0.055
Au
54
N
15M
-3.124
10650.202
hecc
0.748
Au
54
O
15M
-1.533
10652.194
hecc
0.843
Au
54
F
15M
-0.424
10655.193
hecc
1.259
Au
54
Ne
15M
-0.013
10656.374
hecc
3.424
Au
54
Na
15M
-0.225
10659.184
hecc
2.111
Au
54
Mg
15M
-0.004
10660.500
hecc
1.410
AlAu
54
15M
-0.295
10663.176
hecc
0.934
Au
54
Si
15M
-0.830
10664.280
hecc
0.866
Au
54
P
15M
-1.888
10667.168
hecc
1.150
Au
54
S
15M
-0.945
10668.255
hecc
1.251
Au
54
Cl
15M
-0.243
10671.645
hecc
1.721
Au
54
Ar
15M
-0.025
10676.143
hecc
3.651
Au
54
H
15M
-1.117
10637.203
hecc
0.885
Au
54
He
15M
0.002
10640.197
hecc
3.568
Au
54
Li
15M
-0.299
10643.135
hecc
1.954
Au
54
Be
15M
-0.039
10645.207
hecc
1.213
Au
54
B
15M
-0.349
10647.005
hecc
0.861
Au
54
C
15M
-1.248
10648.206
hecc
1.062
Au
54
N
15M
-3.124
10650.202
hecc
1.146
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