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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_site
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
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Dipole_val
✕
ads_E
✕
Maximum stress
✕
Volume
✕
476
Cu
72
O
1.890
-4.736
0.008
2163.104
477
Cu
72
F
1.591
-4.529
0.009
2163.104
478
Cu
72
Ne
-0.016
-0.045
0.009
2163.104
479
Cu
72
Na
-5.565
-1.591
0.009
2163.104
480
Cu
72
Mg
-2.698
-1.126
0.009
2163.104
481
AlCu
72
-0.852
-2.578
0.009
2163.104
482
Cu
72
Si
0.401
-3.371
0.008
2163.104
483
Cu
72
P
1.385
-3.109
0.008
2163.104
484
Cu
72
S
1.900
-4.158
0.008
2163.104
485
Cu
72
Cl
1.457
-3.657
0.008
2163.104
486
Cu
72
Ar
-0.147
-0.038
0.010
2163.104
487
Cu
72
H
-0.111
-2.401
0.009
2163.104
488
Cu
72
He
-0.015
-0.043
0.009
2163.104
489
Cu
72
Li
-2.438
-2.330
0.009
2163.104
490
BeCu
72
-0.095
-3.075
0.009
2163.104
491
Cu
72
B
0.372
-5.048
0.008
2163.104
492
Cu
72
C
0.376
-5.556
0.008
2163.104
493
Cu
72
N
0.377
-3.937
0.008
2163.104
494
Cu
72
O
0.408
-4.906
0.008
2163.104
495
Cu
72
F
1.134
-4.275
0.008
2163.104
496
Cu
72
Ne
-0.006
-0.046
0.009
2163.104
497
Cu
72
Na
-4.075
-1.908
0.009
2163.104
498
Cu
72
Mg
-1.810
-1.829
0.009
2163.104
499
AlCu
72
-0.206
-3.511
0.009
2163.104
500
Cu
72
Si
0.444
-4.557
0.009
2163.104
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