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MATLAB-code
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 1-25 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Charge
✕
PBC
✕
atom_E
✕
slab_E
✕
594
Cu
54
Ar
0.000
TTT
-0.025
-192.845
593
Cu
54
Cl
0.000
TTT
-0.243
-192.845
592
Cu
54
S
0.000
TTT
-0.945
-192.845
591
Cu
54
P
0.000
TTT
-1.888
-192.845
590
Cu
54
Si
0.000
TTT
-0.830
-192.845
589
AlCu
54
0.000
TTT
-0.295
-192.845
588
Cu
54
Mg
0.000
TTT
-0.004
-192.845
587
Cu
54
Na
0.000
TTT
-0.225
-192.845
586
Cu
54
Ne
0.000
TTT
-0.013
-192.845
585
Cu
54
F
0.000
TTT
-0.424
-192.845
584
Cu
54
O
0.000
TTT
-1.533
-192.845
583
Cu
54
N
0.000
TTT
-3.124
-192.845
582
Cu
54
C
0.000
TTT
-1.248
-192.845
581
Cu
54
B
0.000
TTT
-0.349
-192.845
580
BeCu
54
0.000
TTT
-0.039
-192.845
579
Cu
54
Li
0.000
TTT
-0.299
-192.845
578
Cu
54
He
0.000
TTT
0.002
-192.845
577
Cu
54
H
0.000
TTT
-1.117
-192.845
576
Cu
54
Ar
0.000
TTT
-0.025
-192.845
575
Cu
54
Cl
0.000
TTT
-0.243
-192.845
574
Cu
54
S
0.000
TTT
-0.945
-192.845
573
Cu
54
P
0.000
TTT
-1.890
-192.845
572
Cu
54
Si
0.000
TTT
-0.830
-192.845
571
AlCu
54
0.000
TTT
-0.295
-192.845
570
Cu
54
Mg
0.000
TTT
-0.004
-192.845
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