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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 476-500 out of 594
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VASP file
last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
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
10
25
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200
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ID
✕
Formula
✕
Calculator
✕
Mass
✕
PBC
✕
Magnetic moment
✕
476
Cu
72
O
vasp
4591.311
TTT
0.000
477
Cu
72
F
vasp
4594.310
TTT
0.000
478
Cu
72
Ne
vasp
4595.492
TTT
-0.000
479
Cu
72
Na
vasp
4598.302
TTT
-0.000
480
Cu
72
Mg
vasp
4599.617
TTT
-0.000
481
AlCu
72
vasp
4602.294
TTT
0.000
482
Cu
72
Si
vasp
4603.397
TTT
0.000
483
Cu
72
P
vasp
4606.286
TTT
-0.000
484
Cu
72
S
vasp
4607.372
TTT
0.000
485
Cu
72
Cl
vasp
4610.762
TTT
0.000
486
Cu
72
Ar
vasp
4615.260
TTT
-0.000
487
Cu
72
H
vasp
4576.320
TTT
-0.000
488
Cu
72
He
vasp
4579.315
TTT
-0.000
489
Cu
72
Li
vasp
4582.252
TTT
-0.000
490
BeCu
72
vasp
4584.324
TTT
0.000
491
Cu
72
B
vasp
4586.122
TTT
0.000
492
Cu
72
C
vasp
4587.323
TTT
0.000
493
Cu
72
N
vasp
4589.319
TTT
0.000
494
Cu
72
O
vasp
4591.311
TTT
-0.000
495
Cu
72
F
vasp
4594.310
TTT
-0.000
496
Cu
72
Ne
vasp
4595.492
TTT
0.000
497
Cu
72
Na
vasp
4598.302
TTT
-0.000
498
Cu
72
Mg
vasp
4599.617
TTT
0.000
499
AlCu
72
vasp
4602.294
TTT
-0.000
500
Cu
72
Si
vasp
4603.397
TTT
0.000
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