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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 31
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absorped_atom
absorped_pos
absorption_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)
Username (user)
Rows: 25
10
25
50
100
200
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ID
✕
Maximum force
✕
Volume
✕
absorption_structural_energy
✕
1
0.391
1271.601
-193.568
2
0.309
1271.601
-191.730
3
0.369
1271.601
-193.479
4
0.398
1271.601
-190.260
5
0.336
1271.601
-191.257
6
0.393
1271.601
-191.759
7
0.409
1271.601
-192.145
8
0.320
1271.601
-191.780
9
0.385
1271.601
-193.280
10
0.383
1271.601
-191.803
11
0.331
1271.601
-190.274
12
0.383
1271.601
-191.672
13
0.373
1271.601
-193.425
14
0.314
1271.601
-191.291
15
0.372
1271.601
-193.011
16
0.616
1599.670
-185.090
17
0.490
1599.670
-185.935
18
0.530
1599.670
-183.344
19
0.617
1599.670
-185.087
20
0.576
1599.670
-182.123
21
0.496
1599.670
-183.516
22
0.505
1599.670
-183.493
23
0.490
1599.670
-183.214
24
0.595
1599.670
-184.198
25
0.499
1599.670
-184.799
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