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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)
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
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Maximum stress
✕
Maximum force
✕
PBC
✕
526
BeCu
54
hecc
0.008
0.010
TTT
527
Cu
54
B
hecc
0.006
0.005
TTT
528
Cu
54
C
hecc
0.006
0.009
TTT
529
Cu
54
N
hecc
0.005
0.005
TTT
530
Cu
54
O
hecc
0.005
0.013
TTT
531
Cu
54
F
hecc
0.006
0.010
TTT
532
Cu
54
Ne
hecc
0.007
0.010
TTT
533
Cu
54
Na
hecc
0.008
0.006
TTT
534
Cu
54
Mg
hecc
0.007
0.008
TTT
535
AlCu
54
hecc
0.007
0.008
TTT
536
Cu
54
Si
hecc
0.006
0.010
TTT
537
Cu
54
P
hecc
0.006
0.010
TTT
538
Cu
54
S
hecc
0.006
0.008
TTT
539
Cu
54
Cl
hecc
0.006
0.009
TTT
540
Cu
54
Ar
hecc
0.007
0.011
TTT
541
Cu
54
H
hecc
0.007
0.009
TTT
542
Cu
54
He
hecc
0.007
0.009
TTT
543
Cu
54
Li
hecc
0.008
0.010
TTT
544
BeCu
54
hecc
0.007
0.010
TTT
545
Cu
54
B
hecc
0.006
0.005
TTT
546
Cu
54
C
hecc
0.005
0.009
TTT
547
Cu
54
N
hecc
0.005
0.009
TTT
548
Cu
54
O
hecc
0.006
0.010
TTT
549
Cu
54
F
hecc
0.006
0.010
TTT
550
Cu
54
Ne
hecc
0.007
0.010
TTT
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