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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 501-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
Number of atoms
✕
distance
✕
501
Cu
72
P
-258.140
73
0.877
502
Cu
72
S
-257.602
73
0.983
503
Cu
72
Cl
-255.817
73
1.583
504
Cu
72
Ar
-252.163
73
3.561
505
Cu
72
H
-255.116
73
1.515
506
Cu
72
He
-252.122
73
3.582
507
Cu
72
Li
-254.178
73
2.095
508
BeCu
72
-253.474
73
1.719
509
Cu
72
B
-255.137
73
1.699
510
Cu
72
C
-256.266
73
1.526
511
Cu
72
N
-256.842
73
1.504
512
Cu
72
O
-257.085
73
1.636
513
Cu
72
F
-256.591
73
1.828
514
Cu
72
Ne
-252.138
73
3.441
515
Cu
72
Na
-253.859
73
2.422
516
Cu
72
Mg
-253.063
73
2.196
517
AlCu
72
-254.732
73
2.110
518
Cu
72
Si
-255.804
73
1.718
519
Cu
72
P
-256.307
73
1.495
520
Cu
72
S
-256.293
73
1.748
521
Cu
72
Cl
-255.574
73
2.147
522
Cu
72
Ar
-252.148
73
3.547
523
Cu
54
H
-196.524
55
0.915
524
Cu
54
He
-192.846
55
3.701
525
Cu
54
Li
-195.478
55
2.029
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