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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 451-475 out of 594
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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
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
✕
atom_E
✕
Dipole_val
✕
451
Cu
72
H
-1.117
-0.110
452
Cu
72
He
0.002
-0.023
453
Cu
72
Li
-0.299
-2.330
454
BeCu
72
-0.039
0.062
455
Cu
72
B
-0.349
0.700
456
Cu
72
C
-1.248
0.668
457
Cu
72
N
-3.124
0.515
458
Cu
72
O
-1.533
0.437
459
Cu
72
F
-0.424
0.738
460
Cu
72
Ne
-0.013
-0.003
461
Cu
72
Na
-0.225
-3.960
462
Cu
72
Mg
-0.004
-1.754
463
AlCu
72
-0.295
-0.100
464
Cu
72
Si
-0.830
0.607
465
Cu
72
P
-1.888
0.832
466
Cu
72
S
-0.945
0.656
467
Cu
72
Cl
-0.243
0.690
468
Cu
72
Ar
-0.025
-0.065
469
Cu
72
H
-1.117
0.334
470
Cu
72
He
0.002
-0.016
471
Cu
72
Li
-0.299
-4.327
472
BeCu
72
-0.039
-0.662
473
Cu
72
B
-0.349
0.551
474
Cu
72
C
-1.248
-0.158
475
Cu
72
N
-3.124
1.547
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