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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 127
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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)
index
layer_distance
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Mass
✕
Maximum force
✕
1
Cu
48
N
3064.215
0.391
2
Cu
48
N
3064.215
0.309
3
Cu
48
N
3064.215
0.369
4
Cu
48
F
3069.206
0.398
5
Cu
48
F
3069.206
0.336
6
Cu
48
F
3069.206
0.393
7
Cu
48
O
3066.207
0.409
8
Cu
48
O
3066.207
0.320
9
Cu
48
O
3066.207
0.385
10
Cu
48
B
3061.018
0.383
11
Cu
48
B
3061.018
0.331
12
Cu
48
B
3061.018
0.383
13
Cu
48
C
3062.219
0.373
14
Cu
48
C
3062.219
0.314
15
Cu
48
C
3062.219
0.372
16
Cu
48
N
3064.215
0.616
17
Cu
48
N
3064.215
0.490
18
Cu
48
N
3064.215
0.530
19
Cu
48
N
3064.215
0.617
20
Cu
48
F
3069.206
0.576
21
Cu
48
F
3069.206
0.496
22
Cu
48
F
3069.206
0.505
23
Cu
48
F
3069.206
0.490
24
Cu
48
O
3066.207
0.595
25
Cu
48
O
3066.207
0.499
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