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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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ads_site
Time since creation (age)
atom_E
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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_E
✕
Energy
✕
Dipole_val
✕
Volume
✕
26
Au
54
O
-3.356
-169.953
1.316
2654.442
27
Au
54
F
-3.390
-168.878
1.353
2654.442
28
Au
54
Ne
-0.008
-165.084
-0.015
2654.442
29
Au
54
Na
-2.150
-167.438
-5.551
2654.442
30
Au
54
Mg
-1.750
-166.817
-3.232
2654.442
31
AlAu
54
-3.303
-168.662
-1.327
2654.442
32
Au
54
Si
-4.042
-169.936
-0.547
2654.442
33
Au
54
P
-3.107
-170.059
0.123
2654.442
34
Au
54
S
-3.427
-169.436
0.877
2654.442
35
Au
54
Cl
-2.748
-168.055
0.954
2654.442
36
Au
54
Ar
-0.004
-165.093
-0.099
2654.442
37
Au
54
H
-1.953
-168.134
0.155
2654.442
38
Au
54
He
-0.005
-165.067
-0.015
2654.442
39
Au
54
Li
-2.265
-167.627
-5.047
2654.442
40
Au
54
Be
-1.631
-166.735
-1.560
2654.442
41
Au
54
B
-2.999
-168.412
0.021
2654.442
42
Au
54
C
-2.695
-169.007
0.691
2654.442
43
Au
54
N
-0.767
-168.955
1.558
2654.442
44
Au
54
O
-2.278
-168.874
2.393
2654.442
45
Au
54
F
-3.022
-168.510
2.726
2654.442
46
Au
54
Ne
-0.004
-165.081
-0.019
2654.442
47
Au
54
Na
-1.952
-167.240
-6.299
2654.442
48
Au
54
Mg
-1.273
-166.341
-3.297
2654.442
49
AlAu
54
-2.745
-168.104
-2.036
2654.442
50
Au
54
Si
-2.884
-168.778
-1.163
2654.442
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