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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_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Number of atoms
✕
distance
✕
Maximum stress
✕
atom_E
✕
Dipole_val
✕
Username
✕
26
Au
54
O
0.000
55
1.207
0.011
-1.533
1.316
hecc
27
Au
54
F
0.000
55
1.450
0.011
-0.424
1.353
hecc
28
Au
54
Ne
0.000
55
3.533
0.011
-0.013
-0.015
hecc
29
Au
54
Na
0.000
55
2.311
0.011
-0.225
-5.551
hecc
30
Au
54
Mg
0.000
55
1.912
0.012
-0.004
-3.232
hecc
31
AlAu
54
0.000
55
1.789
0.012
-0.295
-1.327
hecc
32
Au
54
Si
0.000
55
1.628
0.012
-0.830
-0.547
hecc
33
Au
54
P
0.000
55
1.558
0.011
-1.888
0.123
hecc
34
Au
54
S
0.000
55
1.610
0.011
-0.945
0.877
hecc
35
Au
54
Cl
0.000
55
1.850
0.011
-0.243
0.954
hecc
36
Au
54
Ar
0.000
55
3.651
0.011
-0.025
-0.099
hecc
37
Au
54
H
0.000
55
1.595
0.011
-1.117
0.155
hecc
38
Au
54
He
0.000
55
3.705
0.011
0.002
-0.015
hecc
39
Au
54
Li
0.000
55
2.190
0.011
-0.299
-5.047
hecc
40
Au
54
Be
0.000
55
2.075
0.011
-0.039
-1.560
hecc
41
Au
54
B
0.000
55
1.936
0.011
-0.349
0.021
hecc
42
Au
54
C
0.000
55
1.843
0.011
-1.248
0.691
hecc
43
Au
54
N
0.000
55
1.846
0.011
-3.124
1.558
hecc
44
Au
54
O
0.000
55
1.899
0.010
-1.533
2.393
hecc
45
Au
54
F
0.000
55
2.054
0.010
-0.424
2.726
hecc
46
Au
54
Ne
0.000
55
3.612
0.011
-0.013
-0.019
hecc
47
Au
54
Na
0.000
55
2.484
0.011
-0.225
-6.299
hecc
48
Au
54
Mg
0.000
55
2.361
0.011
-0.004
-3.297
hecc
49
AlAu
54
0.000
55
2.346
0.011
-0.295
-2.036
hecc
50
Au
54
Si
0.000
55
2.049
0.011
-0.830
-1.163
hecc
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