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absorped_atom
absorped_pos
absorption_energy
absorption_structural_energy
adsorption_atomic_energy
adsorption_surface_energy
age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
delta_charge_bader
delta_charge_hirf
dipole_bader
dipole_hirf
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
index
layer_distance
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 46
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absorped_atom
absorped_pos
absorption_energy
absorption_structural_energy
adsorption_atomic_energy
adsorption_surface_energy
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
delta_charge_bader
delta_charge_hirf
dipole_bader
dipole_hirf
Total energy (energy)
Chemical formula (formula)
index
layer_distance
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
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ID
✕
Username
✕
Maximum force
✕
Volume
✕
1
hecc
0.391
1271.601
2
hecc
0.309
1271.601
3
hecc
0.369
1271.601
4
hecc
0.398
1271.601
5
hecc
0.336
1271.601
6
hecc
0.393
1271.601
7
hecc
0.409
1271.601
8
hecc
0.320
1271.601
9
hecc
0.385
1271.601
10
hecc
0.383
1271.601
11
hecc
0.331
1271.601
12
hecc
0.383
1271.601
13
hecc
0.373
1271.601
14
hecc
0.314
1271.601
15
hecc
0.372
1271.601
16
hecc
0.616
1599.670
17
hecc
0.490
1599.670
18
hecc
0.530
1599.670
19
hecc
0.617
1599.670
20
hecc
0.576
1599.670
21
hecc
0.496
1599.670
22
hecc
0.505
1599.670
23
hecc
0.490
1599.670
24
hecc
0.595
1599.670
25
hecc
0.499
1599.670
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