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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 51-8 out of 8
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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
str_E
Username (user)
Rows: 25
10
25
50
100
200
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ID
✕
Maximum stress
✕
PBC
✕
Calculator
✕
slab_E
✕
Volume
✕
51
0.011
TTT
vasp
-165.064
2654.442
52
0.011
TTT
vasp
-165.064
2654.442
53
0.010
TTT
vasp
-165.064
2654.442
54
0.011
TTT
vasp
-165.064
2654.442
55
0.013
TTT
vasp
-218.527
3649.858
56
0.013
TTT
vasp
-218.527
3649.858
57
0.014
TTT
vasp
-218.527
3649.858
58
0.014
TTT
vasp
-218.527
3649.858
59
0.014
TTT
vasp
-218.527
3649.858
60
0.013
TTT
vasp
-218.527
3649.858
61
0.013
TTT
vasp
-218.527
3649.858
62
0.013
TTT
vasp
-218.527
3649.858
63
0.013
TTT
vasp
-218.527
3649.858
64
0.013
TTT
vasp
-218.527
3649.858
65
0.014
TTT
vasp
-218.527
3649.858
66
0.014
TTT
vasp
-218.527
3649.858
67
0.013
TTT
vasp
-218.527
3649.858
68
0.013
TTT
vasp
-218.527
3649.858
69
0.013
TTT
vasp
-218.527
3649.858
70
0.013
TTT
vasp
-218.527
3649.858
71
0.013
TTT
vasp
-218.527
3649.858
72
0.013
TTT
vasp
-218.527
3649.858
73
0.013
TTT
vasp
-218.527
3649.858
74
0.013
TTT
vasp
-218.527
3649.858
75
0.014
TTT
vasp
-218.527
3649.858
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