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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 526-550 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Maximum stress
✕
Magnetic moment
✕
Energy
✕
Maximum force
✕
Mass
✕
526
BeCu
54
0.000
0.008
0.000
-195.504
0.010
3440.496
527
Cu
54
B
0.000
0.006
-0.000
-197.683
0.005
3442.294
528
Cu
54
C
0.000
0.006
-0.000
-199.306
0.009
3443.495
529
Cu
54
N
0.000
0.005
-0.000
-199.897
0.005
3445.491
530
Cu
54
O
0.000
0.005
-0.000
-199.470
0.013
3447.483
531
Cu
54
F
0.000
0.006
0.000
-197.506
0.010
3450.482
532
Cu
54
Ne
0.000
0.007
-0.000
-192.866
0.010
3451.664
533
Cu
54
Na
0.000
0.008
0.000
-195.024
0.006
3454.474
534
Cu
54
Mg
0.000
0.007
-0.000
-194.558
0.008
3455.789
535
AlCu
54
0.000
0.007
-0.000
-196.341
0.008
3458.466
536
Cu
54
Si
0.000
0.006
-0.000
-197.812
0.010
3459.569
537
Cu
54
P
0.000
0.006
-0.000
-198.589
0.010
3462.458
538
Cu
54
S
0.000
0.006
-0.000
-198.348
0.008
3463.544
539
Cu
54
Cl
0.000
0.006
-0.000
-196.487
0.009
3466.934
540
Cu
54
Ar
0.000
0.007
0.000
-192.878
0.011
3471.432
541
Cu
54
H
0.000
0.007
-0.000
-196.520
0.009
3432.492
542
Cu
54
He
0.000
0.007
-0.000
-192.846
0.009
3435.487
543
Cu
54
Li
0.000
0.008
0.000
-195.476
0.010
3438.424
544
BeCu
54
0.000
0.007
0.000
-195.497
0.010
3440.496
545
Cu
54
B
0.000
0.006
0.000
-197.667
0.005
3442.294
546
Cu
54
C
0.000
0.005
-0.000
-199.261
0.009
3443.495
547
Cu
54
N
0.000
0.005
0.000
-199.816
0.009
3445.491
548
Cu
54
O
0.000
0.006
0.000
-199.380
0.010
3447.483
549
Cu
54
F
0.000
0.006
0.000
-197.474
0.010
3450.482
550
Cu
54
Ne
0.000
0.007
0.000
-192.866
0.010
3451.664
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