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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 26-50 out of 594
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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)
Uniqe row ID (id)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
str_E
✕
plane_index
✕
PBC
✕
Magnetic moment
✕
Dipole_val
✕
Au
54
O
-169.953
100
TTT
-0.000
1.316
Au
54
F
-168.878
100
TTT
0.000
1.353
Au
54
Ne
-165.084
100
TTT
0.000
-0.015
Au
54
Na
-167.438
100
TTT
0.000
-5.551
Au
54
Mg
-166.817
100
TTT
0.000
-3.232
AlAu
54
-168.662
100
TTT
-0.000
-1.327
Au
54
Si
-169.936
100
TTT
-0.000
-0.547
Au
54
P
-170.059
100
TTT
-0.000
0.123
Au
54
S
-169.436
100
TTT
0.000
0.877
Au
54
Cl
-168.055
100
TTT
0.000
0.954
Au
54
Ar
-165.093
100
TTT
0.000
-0.099
Au
54
H
-168.134
100
TTT
-0.000
0.155
Au
54
He
-165.067
100
TTT
0.000
-0.015
Au
54
Li
-167.627
100
TTT
-0.000
-5.047
Au
54
Be
-166.735
100
TTT
0.000
-1.560
Au
54
B
-168.412
100
TTT
0.000
0.021
Au
54
C
-169.007
100
TTT
0.000
0.691
Au
54
N
-168.955
100
TTT
0.000
1.558
Au
54
O
-168.874
100
TTT
0.000
2.393
Au
54
F
-168.510
100
TTT
-0.000
2.726
Au
54
Ne
-165.081
100
TTT
0.000
-0.019
Au
54
Na
-167.240
100
TTT
0.000
-6.299
Au
54
Mg
-166.341
100
TTT
-0.000
-3.297
AlAu
54
-168.104
100
TTT
0.000
-2.036
Au
54
Si
-168.778
100
TTT
-0.000
-1.163
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