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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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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
slab_E
✕
Energy
✕
Mass
✕
Volume
✕
1
-165.064
-168.070
17285.869
2654.442
2
-165.064
-165.069
17285.869
2654.442
3
-165.064
-168.230
17285.869
2654.442
4
-165.064
-169.147
17285.869
2654.442
5
-165.064
-171.055
17285.869
2654.442
6
-165.064
-171.207
17285.869
2654.442
7
-165.064
-170.577
17285.869
2654.442
8
-165.064
-169.926
17285.869
2654.442
9
-165.064
-168.695
17285.869
2654.442
10
-165.064
-165.085
17285.869
2654.442
11
-165.064
-167.652
17285.869
2654.442
12
-165.064
-167.509
17285.869
2654.442
13
-165.064
-169.611
17285.869
2654.442
14
-165.064
-170.944
17285.869
2654.442
15
-165.064
-171.031
17285.869
2654.442
16
-165.064
-169.906
17285.869
2654.442
17
-165.064
-167.868
17285.869
2654.442
18
-165.064
-165.095
17285.869
2654.442
19
-165.064
-168.428
17285.869
2654.442
20
-165.064
-165.069
17285.869
2654.442
21
-165.064
-167.904
17285.869
2654.442
22
-165.064
-167.816
17285.869
2654.442
23
-165.064
-169.754
17285.869
2654.442
24
-165.064
-170.497
17285.869
2654.442
25
-165.064
-170.360
17285.869
2654.442
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