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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
last_column file
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Dipole_val
ads_E
ads_site
atom_E
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)
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
plane_index
✕
Calculator
✕
Charge
✕
Energy
✕
Age
✕
51
100
vasp
0.000
-168.614
15M
52
100
vasp
0.000
-168.287
15M
53
100
vasp
0.000
-167.708
15M
54
100
vasp
0.000
-165.092
15M
55
110
vasp
0.000
-221.327
15M
56
110
vasp
0.000
-218.530
15M
57
110
vasp
0.000
-221.779
15M
58
110
vasp
0.000
-222.351
15M
59
110
vasp
0.000
-223.965
15M
60
110
vasp
0.000
-224.158
15M
61
110
vasp
0.000
-223.660
15M
62
110
vasp
0.000
-223.013
15M
63
110
vasp
0.000
-221.958
15M
64
110
vasp
0.000
-218.548
15M
65
110
vasp
0.000
-221.255
15M
66
110
vasp
0.000
-221.237
15M
67
110
vasp
0.000
-223.165
15M
68
110
vasp
0.000
-224.334
15M
69
110
vasp
0.000
-224.246
15M
70
110
vasp
0.000
-222.981
15M
71
110
vasp
0.000
-221.174
15M
72
110
vasp
0.000
-218.555
15M
73
110
vasp
0.000
-221.601
15M
74
110
vasp
0.000
-218.530
15M
75
110
vasp
0.000
-221.672
15M
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