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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
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
Chemical formula (formula)
index
layer_distance
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Energy
✕
Maximum stress
✕
Mass
✕
Maximum force
✕
1
-193.568
0.019
17285.869
0.391
2
-191.730
0.024
17285.869
0.309
3
-193.479
0.025
17285.869
0.369
4
-190.260
0.019
17285.869
0.398
5
-191.257
0.023
17285.869
0.336
6
-191.759
0.024
17285.869
0.393
7
-192.145
0.019
17285.869
0.409
8
-191.780
0.024
17285.869
0.320
9
-193.280
0.024
17285.869
0.385
10
-191.803
0.018
17285.869
0.383
11
-190.274
0.024
17285.869
0.331
12
-191.672
0.023
17285.869
0.383
13
-193.425
0.020
17285.869
0.373
14
-191.291
0.024
17285.869
0.314
15
-193.011
0.025
17285.869
0.372
16
-185.090
0.021
17285.869
0.616
17
-185.935
0.020
17285.869
0.490
18
-183.344
0.022
17285.869
0.530
19
-185.087
0.021
17285.869
0.617
20
-182.123
0.020
17285.869
0.576
21
-183.516
0.021
17285.869
0.496
22
-183.493
0.022
17285.869
0.505
23
-183.214
0.021
17285.869
0.490
24
-184.198
0.021
17285.869
0.595
25
-184.799
0.021
17285.869
0.499
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