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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 551-575 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)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
plane_index
slab_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Maximum stress
✕
atom_E
✕
PBC
✕
Volume
✕
str_E
✕
551
Cu
54
Na
55
0.008
-0.225
TTT
1730.483
-195.024
552
Cu
54
Mg
55
0.007
-0.004
TTT
1730.483
-194.556
553
AlCu
54
55
0.007
-0.295
TTT
1730.483
-196.324
554
Cu
54
Si
55
0.006
-0.830
TTT
1730.483
-197.777
555
Cu
54
P
55
0.006
-1.888
TTT
1730.483
-198.547
556
Cu
54
S
55
0.006
-0.945
TTT
1730.483
-198.308
557
Cu
54
Cl
55
0.006
-0.243
TTT
1730.483
-196.481
558
Cu
54
Ar
55
0.007
-0.025
TTT
1730.483
-192.878
559
Cu
54
H
55
0.007
-1.120
TTT
1730.483
-196.523
560
Cu
54
He
55
0.007
0.002
TTT
1730.483
-192.846
561
Cu
54
Li
55
0.008
-0.299
TTT
1730.483
-195.466
562
BeCu
54
55
0.008
-0.039
TTT
1730.483
-195.474
563
Cu
54
B
55
0.008
-0.349
TTT
1730.483
-197.691
564
Cu
54
C
55
0.008
-1.250
TTT
1730.483
-199.256
565
Cu
54
N
55
0.005
-3.120
TTT
1730.483
-199.896
566
Cu
54
O
55
0.005
-1.530
TTT
1730.483
-199.469
567
Cu
54
F
55
0.006
-0.424
TTT
1730.483
-197.505
568
Cu
54
Ne
55
0.007
-0.013
TTT
1730.483
-192.866
569
Cu
54
Na
55
0.008
-0.225
TTT
1730.483
-195.018
570
Cu
54
Mg
55
0.008
-0.004
TTT
1730.483
-194.540
571
AlCu
54
55
0.007
-0.295
TTT
1730.483
-196.341
572
Cu
54
Si
55
0.006
-0.830
TTT
1730.483
-197.812
573
Cu
54
P
55
0.006
-1.890
TTT
1730.483
-198.588
574
Cu
54
S
55
0.005
-0.945
TTT
1730.483
-198.347
575
Cu
54
Cl
55
0.006
-0.243
TTT
1730.483
-196.406
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