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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 1-8 out of 8
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Username
✕
distance
✕
str_E
✕
Dipole_val
✕
1
hecc
0.464
-168.070
-0.123
2
hecc
3.597
-165.069
-0.011
3
hecc
1.620
-168.230
-2.696
4
hecc
0.461
-169.147
-0.238
5
hecc
0.094
-171.055
-0.022
6
hecc
0.055
-171.207
0.044
7
hecc
0.748
-170.577
0.360
8
hecc
0.843
-169.926
0.594
9
hecc
1.259
-168.695
1.029
10
hecc
3.424
-165.085
-0.012
11
hecc
2.111
-167.652
-4.669
12
hecc
1.410
-167.509
-2.555
13
hecc
0.934
-169.611
-0.805
14
hecc
0.866
-170.944
-0.276
15
hecc
1.150
-171.031
0.008
16
hecc
1.251
-169.906
0.191
17
hecc
1.721
-167.868
0.752
18
hecc
3.651
-165.095
-0.077
19
hecc
0.885
-168.428
-0.004
20
hecc
3.568
-165.069
-0.017
21
hecc
1.954
-167.904
-3.955
22
hecc
1.213
-167.816
-1.093
23
hecc
0.861
-169.754
-0.008
24
hecc
1.062
-170.497
0.475
25
hecc
1.146
-170.360
0.930
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