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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 476-500 out of 594
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ads_E
Time since creation (age)
atom_E
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
ads_site
✕
Volume
✕
Dipole_val
✕
476
Cu
72
O
3b
2163.104
1.890
477
Cu
72
F
3b
2163.104
1.591
478
Cu
72
Ne
3b
2163.104
-0.016
479
Cu
72
Na
3b
2163.104
-5.565
480
Cu
72
Mg
3b
2163.104
-2.698
481
AlCu
72
3b
2163.104
-0.852
482
Cu
72
Si
3b
2163.104
0.401
483
Cu
72
P
3b
2163.104
1.385
484
Cu
72
S
3b
2163.104
1.900
485
Cu
72
Cl
3b
2163.104
1.457
486
Cu
72
Ar
3b
2163.104
-0.147
487
Cu
72
H
1b
2163.104
-0.111
488
Cu
72
He
1b
2163.104
-0.015
489
Cu
72
Li
1b
2163.104
-2.438
490
BeCu
72
1b
2163.104
-0.095
491
Cu
72
B
1b
2163.104
0.372
492
Cu
72
C
1b
2163.104
0.376
493
Cu
72
N
1b
2163.104
0.377
494
Cu
72
O
1b
2163.104
0.408
495
Cu
72
F
1b
2163.104
1.134
496
Cu
72
Ne
1b
2163.104
-0.006
497
Cu
72
Na
1b
2163.104
-4.075
498
Cu
72
Mg
1b
2163.104
-1.810
499
AlCu
72
1b
2163.104
-0.206
500
Cu
72
Si
1b
2163.104
0.444
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