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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)
Magnetic moment (magmom)
Number of atoms (natoms)
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
slab_E
✕
atom_E
✕
PBC
✕
Mass
✕
plane_index
✕
576
Cu
54
Ar
-192.845
-0.025
TTT
3471.432
111
577
Cu
54
H
-192.845
-1.117
TTT
3432.492
111
578
Cu
54
He
-192.845
0.002
TTT
3435.487
111
579
Cu
54
Li
-192.845
-0.299
TTT
3438.424
111
580
BeCu
54
-192.845
-0.039
TTT
3440.496
111
581
Cu
54
B
-192.845
-0.349
TTT
3442.294
111
582
Cu
54
C
-192.845
-1.248
TTT
3443.495
111
583
Cu
54
N
-192.845
-3.124
TTT
3445.491
111
584
Cu
54
O
-192.845
-1.533
TTT
3447.483
111
585
Cu
54
F
-192.845
-0.424
TTT
3450.482
111
586
Cu
54
Ne
-192.845
-0.013
TTT
3451.664
111
587
Cu
54
Na
-192.845
-0.225
TTT
3454.474
111
588
Cu
54
Mg
-192.845
-0.004
TTT
3455.789
111
589
AlCu
54
-192.845
-0.295
TTT
3458.466
111
590
Cu
54
Si
-192.845
-0.830
TTT
3459.569
111
591
Cu
54
P
-192.845
-1.888
TTT
3462.458
111
592
Cu
54
S
-192.845
-0.945
TTT
3463.544
111
593
Cu
54
Cl
-192.845
-0.243
TTT
3466.934
111
594
Cu
54
Ar
-192.845
-0.025
TTT
3471.432
111
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