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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_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
Maximum stress
✕
Magnetic moment
✕
plane_index
✕
ads_E
✕
476
Cu
72
O
1.890
0.008
0.000
110
-4.736
477
Cu
72
F
1.591
0.009
0.000
110
-4.529
478
Cu
72
Ne
-0.016
0.009
-0.000
110
-0.045
479
Cu
72
Na
-5.565
0.009
-0.000
110
-1.591
480
Cu
72
Mg
-2.698
0.009
-0.000
110
-1.126
481
AlCu
72
-0.852
0.009
0.000
110
-2.578
482
Cu
72
Si
0.401
0.008
0.000
110
-3.371
483
Cu
72
P
1.385
0.008
-0.000
110
-3.109
484
Cu
72
S
1.900
0.008
0.000
110
-4.158
485
Cu
72
Cl
1.457
0.008
0.000
110
-3.657
486
Cu
72
Ar
-0.147
0.010
-0.000
110
-0.038
487
Cu
72
H
-0.111
0.009
-0.000
110
-2.401
488
Cu
72
He
-0.015
0.009
-0.000
110
-0.043
489
Cu
72
Li
-2.438
0.009
-0.000
110
-2.330
490
BeCu
72
-0.095
0.009
0.000
110
-3.075
491
Cu
72
B
0.372
0.008
0.000
110
-5.048
492
Cu
72
C
0.376
0.008
0.000
110
-5.556
493
Cu
72
N
0.377
0.008
0.000
110
-3.937
494
Cu
72
O
0.408
0.008
-0.000
110
-4.906
495
Cu
72
F
1.134
0.008
-0.000
110
-4.275
496
Cu
72
Ne
-0.006
0.009
0.000
110
-0.046
497
Cu
72
Na
-4.075
0.009
-0.000
110
-1.908
498
Cu
72
Mg
-1.810
0.009
0.000
110
-1.829
499
AlCu
72
-0.206
0.009
-0.000
110
-3.511
500
Cu
72
Si
0.444
0.009
0.000
110
-4.557
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