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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 576-8 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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Energy
✕
Maximum stress
✕
576
-192.880
0.007
577
-195.885
0.007
578
-192.846
0.007
579
-195.366
0.008
580
-194.841
0.008
581
-196.257
0.007
582
-197.311
0.008
583
-197.708
0.007
584
-197.707
0.007
585
-197.040
0.006
586
-192.865
0.007
587
-194.968
0.008
588
-194.352
0.008
589
-195.938
0.007
590
-197.142
0.008
591
-197.546
0.008
592
-197.153
0.008
593
-196.079
0.006
594
-192.878
0.007
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