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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 1-25 out of 594
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ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Dipole_val
✕
ads_site
✕
Mass
✕
1
-0.123
2f
17285.869
2
-0.011
2f
17285.869
3
-2.696
2f
17285.869
4
-0.238
2f
17285.869
5
-0.022
2f
17285.869
6
0.044
2f
17285.869
7
0.360
2f
17285.869
8
0.594
2f
17285.869
9
1.029
2f
17285.869
10
-0.012
2f
17285.869
11
-4.669
2f
17285.869
12
-2.555
2f
17285.869
13
-0.805
2f
17285.869
14
-0.276
2f
17285.869
15
0.008
2f
17285.869
16
0.191
2f
17285.869
17
0.752
2f
17285.869
18
-0.077
2f
17285.869
19
-0.004
1b
17285.869
20
-0.017
1b
17285.869
21
-3.955
1b
17285.869
22
-1.093
1b
17285.869
23
-0.008
1b
17285.869
24
0.475
1b
17285.869
25
0.930
1b
17285.869
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