Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
C_rate
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
gap
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
mean_energy
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 127
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
gap
Uniqe row ID (id)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
Energy
✕
BC
14
N
-140.733
BC
14
N
-140.331
BC
14
N
-141.927
BC
14
N
-140.519
B
2
C
12
N
2
-138.203
B
2
C
12
N
2
-135.212
B
2
C
12
N
2
-136.832
B
2
C
12
N
2
-137.891
B
2
C
12
N
2
-136.002
B
2
C
12
N
2
-137.940
B
2
C
12
N
2
-136.562
B
2
C
12
N
2
-135.205
B
2
C
12
N
2
-139.298
B
2
C
12
N
2
-136.011
B
2
C
12
N
2
-137.209
B
2
C
12
N
2
-138.603
B
2
C
12
N
2
-135.830
B
2
C
12
N
2
-138.334
B
2
C
12
N
2
-138.695
B
2
C
12
N
2
-140.744
B
2
C
12
N
2
-138.331
B
2
C
12
N
2
-136.400
B
3
C
10
N
3
-131.297
B
3
C
10
N
3
-133.253
B
3
C
10
N
3
-136.205
«
1
2
3
4
5
6
»