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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 501-8 out of 8
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Dipole_val
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
✕
Age
✕
ads_E
✕
Energy
✕
distance
✕
501
Cu
72
P
15M
-4.158
-258.140
0.877
502
Cu
72
S
15M
-4.563
-257.602
0.983
503
Cu
72
Cl
15M
-3.480
-255.817
1.583
504
Cu
72
Ar
15M
-0.043
-252.163
3.561
505
Cu
72
H
15M
-1.905
-255.116
1.515
506
Cu
72
He
15M
-0.029
-252.122
3.582
507
Cu
72
Li
15M
-1.785
-254.178
2.095
508
BeCu
72
15M
-1.340
-253.474
1.719
509
Cu
72
B
15M
-2.695
-255.137
1.699
510
Cu
72
C
15M
-2.924
-256.266
1.526
511
Cu
72
N
15M
-1.624
-256.842
1.504
512
Cu
72
O
15M
-3.458
-257.085
1.636
513
Cu
72
F
15M
-4.073
-256.591
1.828
514
Cu
72
Ne
15M
-0.032
-252.138
3.441
515
Cu
72
Na
15M
-1.541
-253.859
2.422
516
Cu
72
Mg
15M
-0.965
-253.063
2.196
517
AlCu
72
15M
-2.343
-254.732
2.110
518
Cu
72
Si
15M
-2.880
-255.804
1.718
519
Cu
72
P
15M
-2.325
-256.307
1.495
520
Cu
72
S
15M
-3.255
-256.293
1.748
521
Cu
72
Cl
15M
-3.237
-255.574
2.147
522
Cu
72
Ar
15M
-0.028
-252.148
3.547
523
Cu
54
H
15M
-2.559
-196.524
0.915
524
Cu
54
He
15M
-0.002
-192.846
3.701
525
Cu
54
Li
15M
-2.334
-195.478
2.029
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