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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)
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
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200
↓
ID
✕
Formula
✕
Maximum force
✕
PBC
✕
atom_E
✕
Username
✕
551
Cu
54
Na
0.009
TTT
-0.225
hecc
552
Cu
54
Mg
0.005
TTT
-0.004
hecc
553
AlCu
54
0.008
TTT
-0.295
hecc
554
Cu
54
Si
0.009
TTT
-0.830
hecc
555
Cu
54
P
0.004
TTT
-1.888
hecc
556
Cu
54
S
0.009
TTT
-0.945
hecc
557
Cu
54
Cl
0.009
TTT
-0.243
hecc
558
Cu
54
Ar
0.009
TTT
-0.025
hecc
559
Cu
54
H
0.006
TTT
-1.120
hecc
560
Cu
54
He
0.006
TTT
0.002
hecc
561
Cu
54
Li
0.007
TTT
-0.299
hecc
562
BeCu
54
0.009
TTT
-0.039
hecc
563
Cu
54
B
0.008
TTT
-0.349
hecc
564
Cu
54
C
0.010
TTT
-1.250
hecc
565
Cu
54
N
0.008
TTT
-3.120
hecc
566
Cu
54
O
0.007
TTT
-1.530
hecc
567
Cu
54
F
0.009
TTT
-0.424
hecc
568
Cu
54
Ne
0.007
TTT
-0.013
hecc
569
Cu
54
Na
0.006
TTT
-0.225
hecc
570
Cu
54
Mg
0.010
TTT
-0.004
hecc
571
AlCu
54
0.010
TTT
-0.295
hecc
572
Cu
54
Si
0.010
TTT
-0.830
hecc
573
Cu
54
P
0.006
TTT
-1.890
hecc
574
Cu
54
S
0.008
TTT
-0.945
hecc
575
Cu
54
Cl
0.011
TTT
-0.243
hecc
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