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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 426-8 out of 8
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Dipole_val
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
str_E
✕
distance
✕
ads_E
✕
Energy
✕
atom_E
✕
ads_site
✕
Age
✕
PBC
✕
Magnetic moment
✕
plane_index
✕
Cu
54
Mg
-191.772
-2.159
-1.176
-191.772
-0.004
0t
15M
TTT
-0.000
100
AlCu
54
-193.507
-2.068
-2.620
-193.507
-0.295
0t
15M
TTT
-0.000
100
Cu
54
Si
-194.649
-1.681
-3.227
-194.649
-0.830
0t
15M
TTT
-0.000
100
Cu
54
P
-195.052
-1.507
-2.572
-195.052
-1.888
0t
15M
TTT
-0.000
100
Cu
54
S
-194.780
-1.779
-3.243
-194.780
-0.945
0t
15M
TTT
-0.000
100
Cu
54
Cl
-193.885
-2.170
-3.050
-193.885
-0.243
0t
15M
TTT
0.000
100
Cu
54
Ar
-190.598
-3.910
0.020
-190.598
-0.025
0t
15M
TTT
0.000
100
Cu
54
H
-194.010
1.048
-2.300
-194.010
-1.117
2b
15M
TTT
-0.000
100
Cu
54
He
-190.564
3.661
0.026
-190.564
0.002
2b
15M
TTT
-0.000
100
Cu
54
Li
-192.948
1.985
-2.057
-192.948
-0.299
2b
15M
TTT
-0.000
100
BeCu
54
-192.689
1.501
-2.058
-192.689
-0.039
2b
15M
TTT
-0.000
100
Cu
54
B
-194.711
1.224
-3.771
-194.711
-0.349
2b
15M
TTT
-0.000
100
Cu
54
C
-196.228
1.116
-4.389
-196.228
-1.248
2b
15M
TTT
-0.000
100
Cu
54
N
-196.860
1.111
-3.143
-196.860
-3.124
2b
15M
TTT
0.000
100
Cu
54
O
-196.683
1.196
-4.558
-196.683
-1.533
2b
15M
TTT
0.000
100
Cu
54
F
-195.308
1.450
-4.292
-195.308
-0.424
2b
15M
TTT
-0.000
100
Cu
54
Ne
-190.583
3.509
0.022
-190.583
-0.013
2b
15M
TTT
-0.000
100
Cu
54
Na
-192.514
2.331
-1.697
-192.514
-0.225
2b
15M
TTT
0.000
100
Cu
54
Mg
-191.961
2.055
-1.365
-191.961
-0.004
2b
15M
TTT
0.000
100
AlCu
54
-193.780
1.926
-2.893
-193.780
-0.295
2b
15M
TTT
-0.000
100
Cu
54
Si
-195.179
1.641
-3.756
-195.179
-0.830
2b
15M
TTT
-0.000
100
Cu
54
P
-195.849
1.555
-3.368
-195.849
-1.888
2b
15M
TTT
-0.000
100
Cu
54
S
-195.639
1.646
-4.102
-195.639
-0.945
2b
15M
TTT
-0.000
100
Cu
54
Cl
-194.232
1.855
-3.397
-194.232
-0.243
2b
15M
TTT
-0.000
100
Cu
54
Ar
-190.597
3.855
0.021
-190.597
-0.025
2b
15M
TTT
-0.000
100
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