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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_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
atom_E
✕
Magnetic moment
✕
Energy
✕
ads_E
✕
Maximum stress
✕
26
Au
54
O
2654.442
-1.533
-0.000
-169.953
-3.356
0.011
27
Au
54
F
2654.442
-0.424
0.000
-168.878
-3.390
0.011
28
Au
54
Ne
2654.442
-0.013
0.000
-165.084
-0.008
0.011
29
Au
54
Na
2654.442
-0.225
0.000
-167.438
-2.150
0.011
30
Au
54
Mg
2654.442
-0.004
0.000
-166.817
-1.750
0.012
31
AlAu
54
2654.442
-0.295
-0.000
-168.662
-3.303
0.012
32
Au
54
Si
2654.442
-0.830
-0.000
-169.936
-4.042
0.012
33
Au
54
P
2654.442
-1.888
-0.000
-170.059
-3.107
0.011
34
Au
54
S
2654.442
-0.945
0.000
-169.436
-3.427
0.011
35
Au
54
Cl
2654.442
-0.243
0.000
-168.055
-2.748
0.011
36
Au
54
Ar
2654.442
-0.025
0.000
-165.093
-0.004
0.011
37
Au
54
H
2654.442
-1.117
-0.000
-168.134
-1.953
0.011
38
Au
54
He
2654.442
0.002
0.000
-165.067
-0.005
0.011
39
Au
54
Li
2654.442
-0.299
-0.000
-167.627
-2.265
0.011
40
Au
54
Be
2654.442
-0.039
0.000
-166.735
-1.631
0.011
41
Au
54
B
2654.442
-0.349
0.000
-168.412
-2.999
0.011
42
Au
54
C
2654.442
-1.248
0.000
-169.007
-2.695
0.011
43
Au
54
N
2654.442
-3.124
0.000
-168.955
-0.767
0.011
44
Au
54
O
2654.442
-1.533
0.000
-168.874
-2.278
0.010
45
Au
54
F
2654.442
-0.424
-0.000
-168.510
-3.022
0.010
46
Au
54
Ne
2654.442
-0.013
0.000
-165.081
-0.004
0.011
47
Au
54
Na
2654.442
-0.225
0.000
-167.240
-1.952
0.011
48
Au
54
Mg
2654.442
-0.004
-0.000
-166.341
-1.273
0.011
49
AlAu
54
2654.442
-0.295
0.000
-168.104
-2.745
0.011
50
Au
54
Si
2654.442
-0.830
-0.000
-168.778
-2.884
0.011
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