Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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 51-75 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Magnetic moment
✕
Mass
✕
slab_E
✕
Maximum stress
✕
51
Au
54
P
-0.002
10667.168
-165.064
0.011
52
Au
54
S
-0.000
10668.255
-165.064
0.011
53
Au
54
Cl
-0.000
10671.645
-165.064
0.010
54
Au
54
Ar
0.000
10676.143
-165.064
0.011
55
Au
72
H
0.000
14182.601
-218.527
0.013
56
Au
72
He
0.000
14185.596
-218.527
0.013
57
Au
72
Li
-0.000
14188.533
-218.527
0.014
58
Au
72
Be
0.000
14190.605
-218.527
0.014
59
Au
72
B
0.000
14192.403
-218.527
0.014
60
Au
72
C
-0.000
14193.604
-218.527
0.013
61
Au
72
N
0.000
14195.600
-218.527
0.013
62
Au
72
O
-0.000
14197.592
-218.527
0.013
63
Au
72
F
-0.000
14200.591
-218.527
0.013
64
Au
72
Ne
0.000
14201.773
-218.527
0.013
65
Au
72
Na
0.000
14204.583
-218.527
0.014
66
Au
72
Mg
-0.000
14205.898
-218.527
0.014
67
AlAu
72
-0.000
14208.575
-218.527
0.013
68
Au
72
Si
0.000
14209.678
-218.527
0.013
69
Au
72
P
-0.000
14212.567
-218.527
0.013
70
Au
72
S
0.000
14213.653
-218.527
0.013
71
Au
72
Cl
0.000
14217.043
-218.527
0.013
72
Au
72
Ar
0.000
14221.541
-218.527
0.013
73
Au
72
H
0.000
14182.601
-218.527
0.013
74
Au
72
He
-0.000
14185.596
-218.527
0.013
75
Au
72
Li
0.000
14188.533
-218.527
0.014
«
1
2
3
4
5
6
7
...
21
22
23
24
»