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MATLAB-code
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 51-75 out of 594
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VASP file
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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
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)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Calculator
✕
Energy
✕
ads_E
✕
51
vasp
-168.614
-1.663
52
vasp
-168.287
-2.279
53
vasp
-167.708
-2.402
54
vasp
-165.092
-0.003
55
vasp
-221.327
-1.683
56
vasp
-218.530
-0.005
57
vasp
-221.779
-2.954
58
vasp
-222.351
-3.785
59
vasp
-223.965
-5.089
60
vasp
-224.158
-4.383
61
vasp
-223.660
-2.009
62
vasp
-223.013
-2.954
63
vasp
-221.958
-3.008
64
vasp
-218.548
-0.008
65
vasp
-221.255
-2.503
66
vasp
-221.237
-2.706
67
vasp
-223.165
-4.343
68
vasp
-224.334
-4.977
69
vasp
-224.246
-3.831
70
vasp
-222.981
-3.509
71
vasp
-221.174
-2.405
72
vasp
-218.555
-0.002
73
vasp
-221.601
-1.957
74
vasp
-218.530
-0.005
75
vasp
-221.672
-2.846
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