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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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VASP file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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
✕
Calculator
✕
PBC
✕
str_E
✕
Magnetic moment
✕
26
vasp
TTT
-169.953
-0.000
27
vasp
TTT
-168.878
0.000
28
vasp
TTT
-165.084
0.000
29
vasp
TTT
-167.438
0.000
30
vasp
TTT
-166.817
0.000
31
vasp
TTT
-168.662
-0.000
32
vasp
TTT
-169.936
-0.000
33
vasp
TTT
-170.059
-0.000
34
vasp
TTT
-169.436
0.000
35
vasp
TTT
-168.055
0.000
36
vasp
TTT
-165.093
0.000
37
vasp
TTT
-168.134
-0.000
38
vasp
TTT
-165.067
0.000
39
vasp
TTT
-167.627
-0.000
40
vasp
TTT
-166.735
0.000
41
vasp
TTT
-168.412
0.000
42
vasp
TTT
-169.007
0.000
43
vasp
TTT
-168.955
0.000
44
vasp
TTT
-168.874
0.000
45
vasp
TTT
-168.510
-0.000
46
vasp
TTT
-165.081
0.000
47
vasp
TTT
-167.240
0.000
48
vasp
TTT
-166.341
-0.000
49
vasp
TTT
-168.104
0.000
50
vasp
TTT
-168.778
-0.000
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