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ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
natoms
Number of atoms
pbc
Periodic boundary conditions
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
atom_E
✕
Mass
✕
1
-1.117
17285.869
2
0.002
17285.869
3
-0.299
17285.869
4
-0.039
17285.869
5
-0.349
17285.869
6
-1.248
17285.869
7
-3.124
17285.869
8
-1.533
17285.869
9
-0.424
17285.869
10
-0.013
17285.869
11
-0.225
17285.869
12
-0.004
17285.869
13
-0.295
17285.869
14
-0.830
17285.869
15
-1.888
17285.869
16
-0.945
17285.869
17
-0.243
17285.869
18
-0.025
17285.869
19
-1.117
17285.869
20
0.002
17285.869
21
-0.299
17285.869
22
-0.039
17285.869
23
-0.349
17285.869
24
-1.248
17285.869
25
-3.124
17285.869
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