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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 501-525 out of 594
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Dipole_val
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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
✕
atom_E
✕
Energy
✕
ads_E
✕
501
Cu
72
P
-1.888
-258.140
-4.158
502
Cu
72
S
-0.945
-257.602
-4.563
503
Cu
72
Cl
-0.243
-255.817
-3.480
504
Cu
72
Ar
-0.025
-252.163
-0.043
505
Cu
72
H
-1.117
-255.116
-1.905
506
Cu
72
He
0.002
-252.122
-0.029
507
Cu
72
Li
-0.299
-254.178
-1.785
508
BeCu
72
-0.039
-253.474
-1.340
509
Cu
72
B
-0.349
-255.137
-2.695
510
Cu
72
C
-1.248
-256.266
-2.924
511
Cu
72
N
-3.124
-256.842
-1.624
512
Cu
72
O
-1.533
-257.085
-3.458
513
Cu
72
F
-0.424
-256.591
-4.073
514
Cu
72
Ne
-0.013
-252.138
-0.032
515
Cu
72
Na
-0.225
-253.859
-1.541
516
Cu
72
Mg
-0.004
-253.063
-0.965
517
AlCu
72
-0.295
-254.732
-2.343
518
Cu
72
Si
-0.830
-255.804
-2.880
519
Cu
72
P
-1.888
-256.307
-2.325
520
Cu
72
S
-0.945
-256.293
-3.255
521
Cu
72
Cl
-0.243
-255.574
-3.237
522
Cu
72
Ar
-0.025
-252.148
-0.028
523
Cu
54
H
-1.120
-196.524
-2.559
524
Cu
54
He
0.002
-192.846
-0.002
525
Cu
54
Li
-0.299
-195.478
-2.334
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