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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 426-450 out of 594
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VASP file
last_column file
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Dipole_val
ads_site
Time since creation (age)
atom_E
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
Maximum force
✕
Calculator
✕
ads_E
✕
PBC
✕
426
Cu
54
Mg
0.007
vasp
-1.176
TTT
427
AlCu
54
0.005
vasp
-2.620
TTT
428
Cu
54
Si
0.009
vasp
-3.227
TTT
429
Cu
54
P
0.009
vasp
-2.572
TTT
430
Cu
54
S
0.012
vasp
-3.243
TTT
431
Cu
54
Cl
0.017
vasp
-3.050
TTT
432
Cu
54
Ar
0.009
vasp
0.020
TTT
433
Cu
54
H
0.008
vasp
-2.300
TTT
434
Cu
54
He
0.009
vasp
0.026
TTT
435
Cu
54
Li
0.003
vasp
-2.057
TTT
436
BeCu
54
0.007
vasp
-2.058
TTT
437
Cu
54
B
0.010
vasp
-3.771
TTT
438
Cu
54
C
0.003
vasp
-4.389
TTT
439
Cu
54
N
0.009
vasp
-3.143
TTT
440
Cu
54
O
0.008
vasp
-4.558
TTT
441
Cu
54
F
0.007
vasp
-4.292
TTT
442
Cu
54
Ne
0.010
vasp
0.022
TTT
443
Cu
54
Na
0.008
vasp
-1.697
TTT
444
Cu
54
Mg
0.009
vasp
-1.365
TTT
445
AlCu
54
0.009
vasp
-2.893
TTT
446
Cu
54
Si
0.008
vasp
-3.756
TTT
447
Cu
54
P
0.009
vasp
-3.368
TTT
448
Cu
54
S
0.006
vasp
-4.102
TTT
449
Cu
54
Cl
0.015
vasp
-3.397
TTT
450
Cu
54
Ar
0.008
vasp
0.021
TTT
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