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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 576-594 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
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)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
atom_E
✕
Mass
✕
PBC
✕
576
-0.025
17285.869
TTT
577
-1.117
17285.869
TTT
578
0.002
17285.869
TTT
579
-0.299
17285.869
TTT
580
-0.039
17285.869
TTT
581
-0.349
17285.869
TTT
582
-1.248
17285.869
TTT
583
-3.124
17285.869
TTT
584
-1.533
17285.869
TTT
585
-0.424
17285.869
TTT
586
-0.013
17285.869
TTT
587
-0.225
17285.869
TTT
588
-0.004
17285.869
TTT
589
-0.295
17285.869
TTT
590
-0.830
17285.869
TTT
591
-1.888
17285.869
TTT
592
-0.945
17285.869
TTT
593
-0.243
17285.869
TTT
594
-0.025
17285.869
TTT
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