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 101-125 out of 594
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Dipole_val
✕
101
Au
72
Na
0.000
-6.067
102
Au
72
Mg
0.000
-3.492
103
AlAu
72
0.000
-1.522
104
Au
72
Si
0.000
-0.561
105
Au
72
P
0.000
0.405
106
Au
72
S
0.000
1.306
107
Au
72
Cl
0.000
1.286
108
Au
72
Ar
0.000
-0.163
109
Au
72
H
0.000
0.312
110
Au
72
He
0.000
-0.024
111
Au
72
Li
0.000
-5.675
112
Au
72
Be
0.000
-1.886
113
Au
72
B
0.000
0.023
114
Au
72
C
0.000
0.775
115
Au
72
N
0.000
1.821
116
Au
72
O
0.000
2.735
117
Au
72
F
0.000
2.894
118
Au
72
Ne
0.000
-0.020
119
Au
72
Na
0.000
-6.877
120
Au
72
Mg
0.000
-3.881
121
AlAu
72
0.000
-2.381
122
Au
72
Si
0.000
-1.395
123
Au
72
P
0.000
0.382
124
Au
72
S
0.000
2.053
125
Au
72
Cl
0.000
2.575
«
1
2
3
4
5
6
7
8
9
...
21
22
23
24
»