Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
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
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 2180
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
Rows: 25
10
25
50
100
200
Formula
✕
Charge
✕
Number of atoms
✕
Energy
✕
Username
✕
Maximum stress
✕
Volume
✕
B
30
0.000
30
-186.489
hecc
0.001
1350.429
B
36
0.000
36
-224.231
hecc
0.001
1610.767
B
16
0.000
16
-99.359
hecc
0.002
1073.421
B
42
0.000
42
-262.002
hecc
0.001
1848.329
B
48
0.000
48
-299.763
hecc
0.001
2127.808
B
12
0.000
12
-74.778
hecc
0.003
799.518
B
22
0.000
22
-137.168
hecc
0.001
1455.555
B
22
0.000
22
-136.877
hecc
0.001
1454.769
B
42
0.000
42
-262.074
hecc
0.001
1865.752
B
48
0.000
48
-299.820
hecc
0.001
2119.239
B
54
0.000
54
-337.609
hecc
0.001
2392.389
B
18
0.000
18
-112.169
hecc
0.002
1181.800
B
54
0.000
54
-337.635
hecc
0.001
2379.258
B
60
0.000
60
-375.361
hecc
0.001
2646.235
B
24
0.000
24
-149.943
hecc
0.001
1562.841
B
30
0.000
30
-187.661
hecc
0.001
1323.935
B
36
0.000
36
-225.498
hecc
0.001
1585.469
«
1
2
3
4
5
...
85
86
87
88
»