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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 201-210 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)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 10
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
atom_E
✕
Mass
✕
201
Ag
54
Li
TTT
-0.299
5831.823
202
Ag
54
Be
TTT
-0.039
5833.895
203
Ag
54
B
TTT
-0.349
5835.693
204
Ag
54
C
TTT
-1.248
5836.894
205
Ag
54
N
TTT
-3.124
5838.890
206
Ag
54
O
TTT
-1.533
5840.882
207
Ag
54
F
TTT
-0.424
5843.881
208
Ag
54
Ne
TTT
-0.013
5845.062
209
Ag
54
Na
TTT
-0.225
5847.873
210
Ag
54
Mg
TTT
-0.004
5849.188
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