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MATLAB-code
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
ads_site
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)
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum stress
✕
Maximum force
✕
Age
✕
Dipole_val
✕
476
Cu
72
O
0.008
0.009
15M
1.890
477
Cu
72
F
0.009
0.005
15M
1.591
478
Cu
72
Ne
0.009
0.009
15M
-0.016
479
Cu
72
Na
0.009
0.008
15M
-5.565
480
Cu
72
Mg
0.009
0.009
15M
-2.698
481
AlCu
72
0.009
0.007
15M
-0.852
482
Cu
72
Si
0.008
0.009
15M
0.401
483
Cu
72
P
0.008
0.006
15M
1.385
484
Cu
72
S
0.008
0.008
15M
1.900
485
Cu
72
Cl
0.008
0.009
15M
1.457
486
Cu
72
Ar
0.010
0.007
15M
-0.147
487
Cu
72
H
0.009
0.007
15M
-0.111
488
Cu
72
He
0.009
0.009
15M
-0.015
489
Cu
72
Li
0.009
0.009
15M
-2.438
490
BeCu
72
0.009
0.007
15M
-0.095
491
Cu
72
B
0.008
0.010
15M
0.372
492
Cu
72
C
0.008
0.009
15M
0.376
493
Cu
72
N
0.008
0.007
15M
0.377
494
Cu
72
O
0.008
0.009
15M
0.408
495
Cu
72
F
0.008
0.008
15M
1.134
496
Cu
72
Ne
0.009
0.009
15M
-0.006
497
Cu
72
Na
0.009
0.005
15M
-4.075
498
Cu
72
Mg
0.009
0.010
15M
-1.810
499
AlCu
72
0.009
0.005
15M
-0.206
500
Cu
72
Si
0.009
0.006
15M
0.444
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