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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 1-8 out of 8
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VASP file
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Dipole_val
ads_E
ads_site
Time since creation (age)
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)
Rows: 25
10
25
50
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200
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ID
✕
Mass
✕
Volume
✕
atom_E
✕
Calculator
✕
1
17285.869
2654.442
-1.117
vasp
2
17285.869
2654.442
0.002
vasp
3
17285.869
2654.442
-0.299
vasp
4
17285.869
2654.442
-0.039
vasp
5
17285.869
2654.442
-0.349
vasp
6
17285.869
2654.442
-1.248
vasp
7
17285.869
2654.442
-3.124
vasp
8
17285.869
2654.442
-1.533
vasp
9
17285.869
2654.442
-0.424
vasp
10
17285.869
2654.442
-0.013
vasp
11
17285.869
2654.442
-0.225
vasp
12
17285.869
2654.442
-0.004
vasp
13
17285.869
2654.442
-0.295
vasp
14
17285.869
2654.442
-0.830
vasp
15
17285.869
2654.442
-1.888
vasp
16
17285.869
2654.442
-0.945
vasp
17
17285.869
2654.442
-0.243
vasp
18
17285.869
2654.442
-0.025
vasp
19
17285.869
2654.442
-1.117
vasp
20
17285.869
2654.442
0.002
vasp
21
17285.869
2654.442
-0.299
vasp
22
17285.869
2654.442
-0.039
vasp
23
17285.869
2654.442
-0.349
vasp
24
17285.869
2654.442
-1.248
vasp
25
17285.869
2654.442
-3.124
vasp
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