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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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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Username
✕
Dipole_val
✕
Charge
✕
Mass
✕
26
hecc
1.316
0.000
17285.869
27
hecc
1.353
0.000
17285.869
28
hecc
-0.015
0.000
17285.869
29
hecc
-5.551
0.000
17285.869
30
hecc
-3.232
0.000
17285.869
31
hecc
-1.327
0.000
17285.869
32
hecc
-0.547
0.000
17285.869
33
hecc
0.123
0.000
17285.869
34
hecc
0.877
0.000
17285.869
35
hecc
0.954
0.000
17285.869
36
hecc
-0.099
0.000
17285.869
37
hecc
0.155
0.000
17285.869
38
hecc
-0.015
0.000
17285.869
39
hecc
-5.047
0.000
17285.869
40
hecc
-1.560
0.000
17285.869
41
hecc
0.021
0.000
17285.869
42
hecc
0.691
0.000
17285.869
43
hecc
1.558
0.000
17285.869
44
hecc
2.393
0.000
17285.869
45
hecc
2.726
0.000
17285.869
46
hecc
-0.019
0.000
17285.869
47
hecc
-6.299
0.000
17285.869
48
hecc
-3.297
0.000
17285.869
49
hecc
-2.036
0.000
17285.869
50
hecc
-1.163
0.000
17285.869
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