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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)
Magnetic moment (magmom)
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
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200
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ID
✕
Calculator
✕
PBC
✕
str_E
✕
26
vasp
TTT
-169.953
27
vasp
TTT
-168.878
28
vasp
TTT
-165.084
29
vasp
TTT
-167.438
30
vasp
TTT
-166.817
31
vasp
TTT
-168.662
32
vasp
TTT
-169.936
33
vasp
TTT
-170.059
34
vasp
TTT
-169.436
35
vasp
TTT
-168.055
36
vasp
TTT
-165.093
37
vasp
TTT
-168.134
38
vasp
TTT
-165.067
39
vasp
TTT
-167.627
40
vasp
TTT
-166.735
41
vasp
TTT
-168.412
42
vasp
TTT
-169.007
43
vasp
TTT
-168.955
44
vasp
TTT
-168.874
45
vasp
TTT
-168.510
46
vasp
TTT
-165.081
47
vasp
TTT
-167.240
48
vasp
TTT
-166.341
49
vasp
TTT
-168.104
50
vasp
TTT
-168.778
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