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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 1-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Maximum force (fmax)
Magnetic moment (magmom)
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
✕
Mass
✕
Charge
✕
distance
✕
Energy
✕
Number of atoms
✕
PBC
✕
1
Au
54
H
hecc
10637.203
0.000
0.464
-168.070
55
TTT
2
Au
54
He
hecc
10640.197
0.000
3.597
-165.069
55
TTT
3
Au
54
Li
hecc
10643.135
0.000
1.620
-168.230
55
TTT
4
Au
54
Be
hecc
10645.207
0.000
0.461
-169.147
55
TTT
5
Au
54
B
hecc
10647.005
0.000
0.094
-171.055
55
TTT
6
Au
54
C
hecc
10648.206
0.000
0.055
-171.207
55
TTT
7
Au
54
N
hecc
10650.202
0.000
0.748
-170.577
55
TTT
8
Au
54
O
hecc
10652.194
0.000
0.843
-169.926
55
TTT
9
Au
54
F
hecc
10655.193
0.000
1.259
-168.695
55
TTT
10
Au
54
Ne
hecc
10656.374
0.000
3.424
-165.085
55
TTT
11
Au
54
Na
hecc
10659.184
0.000
2.111
-167.652
55
TTT
12
Au
54
Mg
hecc
10660.500
0.000
1.410
-167.509
55
TTT
13
AlAu
54
hecc
10663.176
0.000
0.934
-169.611
55
TTT
14
Au
54
Si
hecc
10664.280
0.000
0.866
-170.944
55
TTT
15
Au
54
P
hecc
10667.168
0.000
1.150
-171.031
55
TTT
16
Au
54
S
hecc
10668.255
0.000
1.251
-169.906
55
TTT
17
Au
54
Cl
hecc
10671.645
0.000
1.721
-167.868
55
TTT
18
Au
54
Ar
hecc
10676.143
0.000
3.651
-165.095
55
TTT
19
Au
54
H
hecc
10637.203
0.000
0.885
-168.428
55
TTT
20
Au
54
He
hecc
10640.197
0.000
3.568
-165.069
55
TTT
21
Au
54
Li
hecc
10643.135
0.000
1.954
-167.904
55
TTT
22
Au
54
Be
hecc
10645.207
0.000
1.213
-167.816
55
TTT
23
Au
54
B
hecc
10647.005
0.000
0.861
-169.754
55
TTT
24
Au
54
C
hecc
10648.206
0.000
1.062
-170.497
55
TTT
25
Au
54
N
hecc
10650.202
0.000
1.146
-170.360
55
TTT
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