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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_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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
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
✕
Formula
✕
ads_E
✕
slab_E
✕
atom_E
✕
PBC
✕
1
Au
54
H
-1.889
-165.064
-1.117
TTT
2
Au
54
He
-0.007
-165.064
0.002
TTT
3
Au
54
Li
-2.868
-165.064
-0.299
TTT
4
Au
54
Be
-4.044
-165.064
-0.039
TTT
5
Au
54
B
-5.643
-165.064
-0.349
TTT
6
Au
54
C
-4.895
-165.064
-1.248
TTT
7
Au
54
N
-2.390
-165.064
-3.124
TTT
8
Au
54
O
-3.329
-165.064
-1.533
TTT
9
Au
54
F
-3.208
-165.064
-0.424
TTT
10
Au
54
Ne
-0.009
-165.064
-0.013
TTT
11
Au
54
Na
-2.363
-165.064
-0.225
TTT
12
Au
54
Mg
-2.441
-165.064
-0.004
TTT
13
AlAu
54
-4.253
-165.064
-0.295
TTT
14
Au
54
Si
-5.051
-165.064
-0.830
TTT
15
Au
54
P
-4.079
-165.064
-1.888
TTT
16
Au
54
S
-3.898
-165.064
-0.945
TTT
17
Au
54
Cl
-2.562
-165.064
-0.243
TTT
18
Au
54
Ar
-0.005
-165.064
-0.025
TTT
19
Au
54
H
-2.247
-165.064
-1.117
TTT
20
Au
54
He
-0.007
-165.064
0.002
TTT
21
Au
54
Li
-2.541
-165.064
-0.299
TTT
22
Au
54
Be
-2.713
-165.064
-0.039
TTT
23
Au
54
B
-4.341
-165.064
-0.349
TTT
24
Au
54
C
-4.185
-165.064
-1.248
TTT
25
Au
54
N
-2.172
-165.064
-3.124
TTT
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