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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 26-8 out of 8
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Dipole_val
ads_site
Time since creation (age)
Net charge in unit cell (charge)
distance
Total energy (energy)
Chemical formula (formula)
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)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Maximum force
✕
atom_E
✕
Volume
✕
Calculator
✕
ads_E
✕
str_E
✕
26
0.008
-1.533
2654.442
vasp
-3.356
-169.953
27
0.007
-0.424
2654.442
vasp
-3.390
-168.878
28
0.009
-0.013
2654.442
vasp
-0.008
-165.084
29
0.007
-0.225
2654.442
vasp
-2.150
-167.438
30
0.010
-0.004
2654.442
vasp
-1.750
-166.817
31
0.010
-0.295
2654.442
vasp
-3.303
-168.662
32
0.004
-0.830
2654.442
vasp
-4.042
-169.936
33
0.009
-1.888
2654.442
vasp
-3.107
-170.059
34
0.005
-0.945
2654.442
vasp
-3.427
-169.436
35
0.005
-0.243
2654.442
vasp
-2.748
-168.055
36
0.008
-0.025
2654.442
vasp
-0.004
-165.093
37
0.009
-1.117
2654.442
vasp
-1.953
-168.134
38
0.008
0.002
2654.442
vasp
-0.005
-165.067
39
0.005
-0.299
2654.442
vasp
-2.265
-167.627
40
0.007
-0.039
2654.442
vasp
-1.631
-166.735
41
0.007
-0.349
2654.442
vasp
-2.999
-168.412
42
0.010
-1.248
2654.442
vasp
-2.695
-169.007
43
0.005
-3.124
2654.442
vasp
-0.767
-168.955
44
0.009
-1.533
2654.442
vasp
-2.278
-168.874
45
0.008
-0.424
2654.442
vasp
-3.022
-168.510
46
0.007
-0.013
2654.442
vasp
-0.004
-165.081
47
0.008
-0.225
2654.442
vasp
-1.952
-167.240
48
0.010
-0.004
2654.442
vasp
-1.273
-166.341
49
0.008
-0.295
2654.442
vasp
-2.745
-168.104
50
0.007
-0.830
2654.442
vasp
-2.884
-168.778
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