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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)
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
✕
distance
✕
526
BeCu
54
hecc
0.008
0.010
TTT
1.451
527
Cu
54
B
hecc
0.006
0.005
TTT
1.151
528
Cu
54
C
hecc
0.006
0.009
TTT
0.969
529
Cu
54
N
hecc
0.005
0.005
TTT
0.961
530
Cu
54
O
hecc
0.005
0.013
TTT
1.074
531
Cu
54
F
hecc
0.006
0.010
TTT
1.412
532
Cu
54
Ne
hecc
0.007
0.010
TTT
3.642
533
Cu
54
Na
hecc
0.008
0.006
TTT
2.382
534
Cu
54
Mg
hecc
0.007
0.008
TTT
2.028
535
AlCu
54
hecc
0.007
0.008
TTT
1.816
536
Cu
54
Si
hecc
0.006
0.010
TTT
1.653
537
Cu
54
P
hecc
0.006
0.010
TTT
1.587
538
Cu
54
S
hecc
0.006
0.008
TTT
1.587
539
Cu
54
Cl
hecc
0.006
0.009
TTT
1.825
540
Cu
54
Ar
hecc
0.007
0.011
TTT
3.872
541
Cu
54
H
hecc
0.007
0.009
TTT
0.924
542
Cu
54
He
hecc
0.007
0.009
TTT
3.741
543
Cu
54
Li
hecc
0.008
0.010
TTT
2.030
544
BeCu
54
hecc
0.007
0.010
TTT
1.445
545
Cu
54
B
hecc
0.006
0.005
TTT
1.126
546
Cu
54
C
hecc
0.005
0.009
TTT
0.945
547
Cu
54
N
hecc
0.005
0.009
TTT
0.958
548
Cu
54
O
hecc
0.006
0.010
TTT
1.094
549
Cu
54
F
hecc
0.006
0.010
TTT
1.440
550
Cu
54
Ne
hecc
0.007
0.010
TTT
3.613
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