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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 501-525 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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
PBC
✕
atom_E
✕
Username
✕
501
Cu
72
P
0.007
TTT
-1.888
hecc
502
Cu
72
S
0.005
TTT
-0.945
hecc
503
Cu
72
Cl
0.009
TTT
-0.243
hecc
504
Cu
72
Ar
0.011
TTT
-0.025
hecc
505
Cu
72
H
0.006
TTT
-1.117
hecc
506
Cu
72
He
0.009
TTT
0.002
hecc
507
Cu
72
Li
0.004
TTT
-0.299
hecc
508
BeCu
72
0.013
TTT
-0.039
hecc
509
Cu
72
B
0.008
TTT
-0.349
hecc
510
Cu
72
C
0.010
TTT
-1.248
hecc
511
Cu
72
N
0.009
TTT
-3.124
hecc
512
Cu
72
O
0.007
TTT
-1.533
hecc
513
Cu
72
F
0.010
TTT
-0.424
hecc
514
Cu
72
Ne
0.007
TTT
-0.013
hecc
515
Cu
72
Na
0.009
TTT
-0.225
hecc
516
Cu
72
Mg
0.006
TTT
-0.004
hecc
517
AlCu
72
0.010
TTT
-0.295
hecc
518
Cu
72
Si
0.013
TTT
-0.830
hecc
519
Cu
72
P
0.008
TTT
-1.888
hecc
520
Cu
72
S
0.009
TTT
-0.945
hecc
521
Cu
72
Cl
0.006
TTT
-0.243
hecc
522
Cu
72
Ar
0.008
TTT
-0.025
hecc
523
Cu
54
H
0.005
TTT
-1.120
hecc
524
Cu
54
He
0.010
TTT
0.002
hecc
525
Cu
54
Li
0.006
TTT
-0.299
hecc
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