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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 26-50 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
plane_index
✕
slab_E
✕
atom_E
✕
distance
✕
26
Au
54
O
2654.442
100
-165.064
-1.533
1.207
27
Au
54
F
2654.442
100
-165.064
-0.424
1.450
28
Au
54
Ne
2654.442
100
-165.064
-0.013
3.533
29
Au
54
Na
2654.442
100
-165.064
-0.225
2.311
30
Au
54
Mg
2654.442
100
-165.064
-0.004
1.912
31
AlAu
54
2654.442
100
-165.064
-0.295
1.789
32
Au
54
Si
2654.442
100
-165.064
-0.830
1.628
33
Au
54
P
2654.442
100
-165.064
-1.888
1.558
34
Au
54
S
2654.442
100
-165.064
-0.945
1.610
35
Au
54
Cl
2654.442
100
-165.064
-0.243
1.850
36
Au
54
Ar
2654.442
100
-165.064
-0.025
3.651
37
Au
54
H
2654.442
100
-165.064
-1.117
1.595
38
Au
54
He
2654.442
100
-165.064
0.002
3.705
39
Au
54
Li
2654.442
100
-165.064
-0.299
2.190
40
Au
54
Be
2654.442
100
-165.064
-0.039
2.075
41
Au
54
B
2654.442
100
-165.064
-0.349
1.936
42
Au
54
C
2654.442
100
-165.064
-1.248
1.843
43
Au
54
N
2654.442
100
-165.064
-3.124
1.846
44
Au
54
O
2654.442
100
-165.064
-1.533
1.899
45
Au
54
F
2654.442
100
-165.064
-0.424
2.054
46
Au
54
Ne
2654.442
100
-165.064
-0.013
3.612
47
Au
54
Na
2654.442
100
-165.064
-0.225
2.484
48
Au
54
Mg
2654.442
100
-165.064
-0.004
2.361
49
AlAu
54
2654.442
100
-165.064
-0.295
2.346
50
Au
54
Si
2654.442
100
-165.064
-0.830
2.049
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