Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Username
✕
Maximum force
✕
Volume
✕
absorped_atom
✕
Mass
✕
1
hecc
0.391
1271.601
N
17285.869
2
hecc
0.309
1271.601
N
17285.869
3
hecc
0.369
1271.601
N
17285.869
4
hecc
0.398
1271.601
F
17285.869
5
hecc
0.336
1271.601
F
17285.869
6
hecc
0.393
1271.601
F
17285.869
7
hecc
0.409
1271.601
O
17285.869
8
hecc
0.320
1271.601
O
17285.869
9
hecc
0.385
1271.601
O
17285.869
10
hecc
0.383
1271.601
B
17285.869
11
hecc
0.331
1271.601
B
17285.869
12
hecc
0.383
1271.601
B
17285.869
13
hecc
0.373
1271.601
C
17285.869
14
hecc
0.314
1271.601
C
17285.869
15
hecc
0.372
1271.601
C
17285.869
16
hecc
0.616
1599.670
N
17285.869
17
hecc
0.490
1599.670
N
17285.869
18
hecc
0.530
1599.670
N
17285.869
19
hecc
0.617
1599.670
N
17285.869
20
hecc
0.576
1599.670
F
17285.869
21
hecc
0.496
1599.670
F
17285.869
22
hecc
0.505
1599.670
F
17285.869
23
hecc
0.490
1599.670
F
17285.869
24
hecc
0.595
1599.670
O
17285.869
25
hecc
0.499
1599.670
O
17285.869
«
1
2
»