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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)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
ads_E
✕
Username
✕
1
Au
54
H
10637.203
-1.889
hecc
2
Au
54
He
10640.197
-0.007
hecc
3
Au
54
Li
10643.135
-2.868
hecc
4
Au
54
Be
10645.207
-4.044
hecc
5
Au
54
B
10647.005
-5.643
hecc
6
Au
54
C
10648.206
-4.895
hecc
7
Au
54
N
10650.202
-2.390
hecc
8
Au
54
O
10652.194
-3.329
hecc
9
Au
54
F
10655.193
-3.208
hecc
10
Au
54
Ne
10656.374
-0.009
hecc
11
Au
54
Na
10659.184
-2.363
hecc
12
Au
54
Mg
10660.500
-2.441
hecc
13
AlAu
54
10663.176
-4.253
hecc
14
Au
54
Si
10664.280
-5.051
hecc
15
Au
54
P
10667.168
-4.079
hecc
16
Au
54
S
10668.255
-3.898
hecc
17
Au
54
Cl
10671.645
-2.562
hecc
18
Au
54
Ar
10676.143
-0.005
hecc
19
Au
54
H
10637.203
-2.247
hecc
20
Au
54
He
10640.197
-0.007
hecc
21
Au
54
Li
10643.135
-2.541
hecc
22
Au
54
Be
10645.207
-2.713
hecc
23
Au
54
B
10647.005
-4.341
hecc
24
Au
54
C
10648.206
-4.185
hecc
25
Au
54
N
10650.202
-2.172
hecc
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