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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 1-8 out of 8
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Dipole_val
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
distance
✕
Age
✕
str_E
✕
PBC
✕
Number of atoms
✕
ads_E
✕
1
Au
54
H
0.464
15M
-168.070
TTT
55
-1.889
2
Au
54
He
3.597
15M
-165.069
TTT
55
-0.007
3
Au
54
Li
1.620
15M
-168.230
TTT
55
-2.868
4
Au
54
Be
0.461
15M
-169.147
TTT
55
-4.044
5
Au
54
B
0.094
15M
-171.055
TTT
55
-5.643
6
Au
54
C
0.055
15M
-171.207
TTT
55
-4.895
7
Au
54
N
0.748
15M
-170.577
TTT
55
-2.390
8
Au
54
O
0.843
15M
-169.926
TTT
55
-3.329
9
Au
54
F
1.259
15M
-168.695
TTT
55
-3.208
10
Au
54
Ne
3.424
15M
-165.085
TTT
55
-0.009
11
Au
54
Na
2.111
15M
-167.652
TTT
55
-2.363
12
Au
54
Mg
1.410
15M
-167.509
TTT
55
-2.441
13
AlAu
54
0.934
15M
-169.611
TTT
55
-4.253
14
Au
54
Si
0.866
15M
-170.944
TTT
55
-5.051
15
Au
54
P
1.150
15M
-171.031
TTT
55
-4.079
16
Au
54
S
1.251
15M
-169.906
TTT
55
-3.898
17
Au
54
Cl
1.721
15M
-167.868
TTT
55
-2.562
18
Au
54
Ar
3.651
15M
-165.095
TTT
55
-0.005
19
Au
54
H
0.885
15M
-168.428
TTT
55
-2.247
20
Au
54
He
3.568
15M
-165.069
TTT
55
-0.007
21
Au
54
Li
1.954
15M
-167.904
TTT
55
-2.541
22
Au
54
Be
1.213
15M
-167.816
TTT
55
-2.713
23
Au
54
B
0.861
15M
-169.754
TTT
55
-4.341
24
Au
54
C
1.062
15M
-170.497
TTT
55
-4.185
25
Au
54
N
1.146
15M
-170.360
TTT
55
-2.172
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