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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 1-8 out of 8
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Dipole_val
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Username
✕
Number of atoms
✕
ads_E
✕
Energy
✕
atom_E
✕
1
Au
54
H
hecc
55
-1.889
-168.070
-1.117
2
Au
54
He
hecc
55
-0.007
-165.069
0.002
3
Au
54
Li
hecc
55
-2.868
-168.230
-0.299
4
Au
54
Be
hecc
55
-4.044
-169.147
-0.039
5
Au
54
B
hecc
55
-5.643
-171.055
-0.349
6
Au
54
C
hecc
55
-4.895
-171.207
-1.248
7
Au
54
N
hecc
55
-2.390
-170.577
-3.124
8
Au
54
O
hecc
55
-3.329
-169.926
-1.533
9
Au
54
F
hecc
55
-3.208
-168.695
-0.424
10
Au
54
Ne
hecc
55
-0.009
-165.085
-0.013
11
Au
54
Na
hecc
55
-2.363
-167.652
-0.225
12
Au
54
Mg
hecc
55
-2.441
-167.509
-0.004
13
AlAu
54
hecc
55
-4.253
-169.611
-0.295
14
Au
54
Si
hecc
55
-5.051
-170.944
-0.830
15
Au
54
P
hecc
55
-4.079
-171.031
-1.888
16
Au
54
S
hecc
55
-3.898
-169.906
-0.945
17
Au
54
Cl
hecc
55
-2.562
-167.868
-0.243
18
Au
54
Ar
hecc
55
-0.005
-165.095
-0.025
19
Au
54
H
hecc
55
-2.247
-168.428
-1.117
20
Au
54
He
hecc
55
-0.007
-165.069
0.002
21
Au
54
Li
hecc
55
-2.541
-167.904
-0.299
22
Au
54
Be
hecc
55
-2.713
-167.816
-0.039
23
Au
54
B
hecc
55
-4.341
-169.754
-0.349
24
Au
54
C
hecc
55
-4.185
-170.497
-1.248
25
Au
54
N
hecc
55
-2.172
-170.360
-3.124
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