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MATLAB-code
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 1-17 out of 17
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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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
✕
atom_E
✕
Dipole_val
✕
Mass
✕
1
Au
54
H
hecc
55
-1.117
-0.123
10637.203
2
Au
54
He
hecc
55
0.002
-0.011
10640.197
3
Au
54
Li
hecc
55
-0.299
-2.696
10643.135
4
Au
54
Be
hecc
55
-0.039
-0.238
10645.207
5
Au
54
B
hecc
55
-0.349
-0.022
10647.005
6
Au
54
C
hecc
55
-1.248
0.044
10648.206
7
Au
54
N
hecc
55
-3.124
0.360
10650.202
8
Au
54
O
hecc
55
-1.533
0.594
10652.194
9
Au
54
F
hecc
55
-0.424
1.029
10655.193
10
Au
54
Ne
hecc
55
-0.013
-0.012
10656.374
11
Au
54
Na
hecc
55
-0.225
-4.669
10659.184
12
Au
54
Mg
hecc
55
-0.004
-2.555
10660.500
13
AlAu
54
hecc
55
-0.295
-0.805
10663.176
14
Au
54
Si
hecc
55
-0.830
-0.276
10664.280
15
Au
54
P
hecc
55
-1.888
0.008
10667.168
16
Au
54
S
hecc
55
-0.945
0.191
10668.255
17
Au
54
Cl
hecc
55
-0.243
0.752
10671.645
18
Au
54
Ar
hecc
55
-0.025
-0.077
10676.143
19
Au
54
H
hecc
55
-1.117
-0.004
10637.203
20
Au
54
He
hecc
55
0.002
-0.017
10640.197
21
Au
54
Li
hecc
55
-0.299
-3.955
10643.135
22
Au
54
Be
hecc
55
-0.039
-1.093
10645.207
23
Au
54
B
hecc
55
-0.349
-0.008
10647.005
24
Au
54
C
hecc
55
-1.248
0.475
10648.206
25
Au
54
N
hecc
55
-3.124
0.930
10650.202
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