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_site
atom_E
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)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Volume
✕
Username
✕
Dipole_val
✕
ads_E
✕
101
Au
72
Na
15M
3649.858
hecc
-6.067
-2.072
102
Au
72
Mg
15M
3649.858
hecc
-3.492
-1.742
103
AlAu
72
15M
3649.858
hecc
-1.522
-3.248
104
Au
72
Si
15M
3649.858
hecc
-0.561
-3.917
105
Au
72
P
15M
3649.858
hecc
0.405
-3.043
106
Au
72
S
15M
3649.858
hecc
1.306
-3.556
107
Au
72
Cl
15M
3649.858
hecc
1.286
-2.909
108
Au
72
Ar
15M
3649.858
hecc
-0.163
0.002
109
Au
72
H
15M
3649.858
hecc
0.312
-2.132
110
Au
72
He
15M
3649.858
hecc
-0.024
-0.005
111
Au
72
Li
15M
3649.858
hecc
-5.675
-2.185
112
Au
72
Be
15M
3649.858
hecc
-1.886
-1.673
113
Au
72
B
15M
3649.858
hecc
0.023
-3.045
114
Au
72
C
15M
3649.858
hecc
0.775
-2.830
115
Au
72
N
15M
3649.858
hecc
1.821
-0.972
116
Au
72
O
15M
3649.858
hecc
2.735
-2.543
117
Au
72
F
15M
3649.858
hecc
2.894
-3.298
118
Au
72
Ne
15M
3649.858
hecc
-0.020
-0.007
119
Au
72
Na
15M
3649.858
hecc
-6.877
-1.897
120
Au
72
Mg
15M
3649.858
hecc
-3.881
-1.261
121
AlAu
72
15M
3649.858
hecc
-2.381
-2.655
122
Au
72
Si
15M
3649.858
hecc
-1.395
-2.818
123
Au
72
P
15M
3649.858
hecc
0.382
-1.704
124
Au
72
S
15M
3649.858
hecc
2.053
-2.475
125
Au
72
Cl
15M
3649.858
hecc
2.575
-2.669
«
1
2
3
4
5
6
7
8
9
...
21
22
23
24
»