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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_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
ads_E
✕
Mass
✕
plane_index
✕
atom_E
✕
Au
54
H
-1.889
10637.203
100
-1.117
Au
54
He
-0.007
10640.197
100
0.002
Au
54
Li
-2.868
10643.135
100
-0.299
Au
54
Be
-4.044
10645.207
100
-0.039
Au
54
B
-5.643
10647.005
100
-0.349
Au
54
C
-4.895
10648.206
100
-1.248
Au
54
N
-2.390
10650.202
100
-3.124
Au
54
O
-3.329
10652.194
100
-1.533
Au
54
F
-3.208
10655.193
100
-0.424
Au
54
Ne
-0.009
10656.374
100
-0.013
Au
54
Na
-2.363
10659.184
100
-0.225
Au
54
Mg
-2.441
10660.500
100
-0.004
AlAu
54
-4.253
10663.176
100
-0.295
Au
54
Si
-5.051
10664.280
100
-0.830
Au
54
P
-4.079
10667.168
100
-1.888
Au
54
S
-3.898
10668.255
100
-0.945
Au
54
Cl
-2.562
10671.645
100
-0.243
Au
54
Ar
-0.005
10676.143
100
-0.025
Au
54
H
-2.247
10637.203
100
-1.117
Au
54
He
-0.007
10640.197
100
0.002
Au
54
Li
-2.541
10643.135
100
-0.299
Au
54
Be
-2.713
10645.207
100
-0.039
Au
54
B
-4.341
10647.005
100
-0.349
Au
54
C
-4.185
10648.206
100
-1.248
Au
54
N
-2.172
10650.202
100
-3.124
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