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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 26-8 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)
Chemical formula (formula)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
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ID
✕
str_E
✕
Username
✕
distance
✕
26
-169.953
hecc
1.207
27
-168.878
hecc
1.450
28
-165.084
hecc
3.533
29
-167.438
hecc
2.311
30
-166.817
hecc
1.912
31
-168.662
hecc
1.789
32
-169.936
hecc
1.628
33
-170.059
hecc
1.558
34
-169.436
hecc
1.610
35
-168.055
hecc
1.850
36
-165.093
hecc
3.651
37
-168.134
hecc
1.595
38
-165.067
hecc
3.705
39
-167.627
hecc
2.190
40
-166.735
hecc
2.075
41
-168.412
hecc
1.936
42
-169.007
hecc
1.843
43
-168.955
hecc
1.846
44
-168.874
hecc
1.899
45
-168.510
hecc
2.054
46
-165.081
hecc
3.612
47
-167.240
hecc
2.484
48
-166.341
hecc
2.361
49
-168.104
hecc
2.346
50
-168.778
hecc
2.049
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