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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 26-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
str_E
✕
PBC
✕
26
Au
54
O
-169.953
TTT
27
Au
54
F
-168.878
TTT
28
Au
54
Ne
-165.084
TTT
29
Au
54
Na
-167.438
TTT
30
Au
54
Mg
-166.817
TTT
31
AlAu
54
-168.662
TTT
32
Au
54
Si
-169.936
TTT
33
Au
54
P
-170.059
TTT
34
Au
54
S
-169.436
TTT
35
Au
54
Cl
-168.055
TTT
36
Au
54
Ar
-165.093
TTT
37
Au
54
H
-168.134
TTT
38
Au
54
He
-165.067
TTT
39
Au
54
Li
-167.627
TTT
40
Au
54
Be
-166.735
TTT
41
Au
54
B
-168.412
TTT
42
Au
54
C
-169.007
TTT
43
Au
54
N
-168.955
TTT
44
Au
54
O
-168.874
TTT
45
Au
54
F
-168.510
TTT
46
Au
54
Ne
-165.081
TTT
47
Au
54
Na
-167.240
TTT
48
Au
54
Mg
-166.341
TTT
49
AlAu
54
-168.104
TTT
50
Au
54
Si
-168.778
TTT
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