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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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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Maximum force (fmax)
Chemical formula (formula)
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
50
100
200
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ID
✕
Energy
✕
ads_site
✕
Charge
✕
Magnetic moment
✕
Mass
✕
1
-168.070
2f
0.000
0.000
17285.869
2
-165.069
2f
0.000
0.000
17285.869
3
-168.230
2f
0.000
-0.000
17285.869
4
-169.147
2f
0.000
0.000
17285.869
5
-171.055
2f
0.000
0.000
17285.869
6
-171.207
2f
0.000
-0.000
17285.869
7
-170.577
2f
0.000
-0.000
17285.869
8
-169.926
2f
0.000
0.000
17285.869
9
-168.695
2f
0.000
0.000
17285.869
10
-165.085
2f
0.000
0.000
17285.869
11
-167.652
2f
0.000
-0.000
17285.869
12
-167.509
2f
0.000
0.000
17285.869
13
-169.611
2f
0.000
-0.000
17285.869
14
-170.944
2f
0.000
-0.000
17285.869
15
-171.031
2f
0.000
0.000
17285.869
16
-169.906
2f
0.000
0.000
17285.869
17
-167.868
2f
0.000
0.000
17285.869
18
-165.095
2f
0.000
-0.000
17285.869
19
-168.428
1b
0.000
0.000
17285.869
20
-165.069
1b
0.000
-0.000
17285.869
21
-167.904
1b
0.000
0.000
17285.869
22
-167.816
1b
0.000
-0.000
17285.869
23
-169.754
1b
0.000
-0.000
17285.869
24
-170.497
1b
0.000
0.000
17285.869
25
-170.360
1b
0.000
0.000
17285.869
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