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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_site
Time since creation (age)
atom_E
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
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
ads_E
✕
PBC
✕
551
Cu
54
Na
0.009
-1.954
TTT
552
Cu
54
Mg
0.005
-1.707
TTT
553
AlCu
54
0.008
-3.184
TTT
554
Cu
54
Si
0.009
-4.102
TTT
555
Cu
54
P
0.004
-3.815
TTT
556
Cu
54
S
0.009
-4.518
TTT
557
Cu
54
Cl
0.009
-3.393
TTT
558
Cu
54
Ar
0.009
-0.008
TTT
559
Cu
54
H
0.006
-2.559
TTT
560
Cu
54
He
0.006
-0.003
TTT
561
Cu
54
Li
0.007
-2.322
TTT
562
BeCu
54
0.009
-2.589
TTT
563
Cu
54
B
0.008
-4.498
TTT
564
Cu
54
C
0.010
-5.161
TTT
565
Cu
54
N
0.008
-3.931
TTT
566
Cu
54
O
0.007
-5.094
TTT
567
Cu
54
F
0.009
-4.236
TTT
568
Cu
54
Ne
0.007
-0.008
TTT
569
Cu
54
Na
0.006
-1.948
TTT
570
Cu
54
Mg
0.010
-1.691
TTT
571
AlCu
54
0.010
-3.201
TTT
572
Cu
54
Si
0.010
-4.137
TTT
573
Cu
54
P
0.006
-3.853
TTT
574
Cu
54
S
0.008
-4.557
TTT
575
Cu
54
Cl
0.011
-3.318
TTT
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