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 1-31 out of 31
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)
Total energy (energy)
gap
Magnetic moment (magmom)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 50
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Maximum force
✕
Maximum stress
✕
1
BC
14
N
192.971
0.009
0.000
2
BC
14
N
192.971
0.002
0.000
3
BC
14
N
192.971
0.009
0.000
4
BC
14
N
192.971
0.005
0.000
5
B
2
C
12
N
2
193.766
0.004
0.000
6
B
2
C
12
N
2
193.766
0.013
0.000
7
B
2
C
12
N
2
193.766
0.007
0.000
8
B
2
C
12
N
2
193.766
0.004
0.000
9
B
2
C
12
N
2
193.766
0.006
0.000
10
B
2
C
12
N
2
193.766
0.004
0.000
11
B
2
C
12
N
2
193.766
0.007
0.000
12
B
2
C
12
N
2
193.766
0.008
0.001
13
B
2
C
12
N
2
193.766
0.007
0.000
14
B
2
C
12
N
2
193.766
0.007
0.000
15
B
2
C
12
N
2
193.766
0.009
0.000
16
B
2
C
12
N
2
193.766
0.006
0.000
17
B
2
C
12
N
2
193.766
0.009
0.000
18
B
2
C
12
N
2
193.766
0.008
0.000
19
B
2
C
12
N
2
193.766
0.008
0.000
20
B
2
C
12
N
2
193.766
0.008
0.001
21
B
2
C
12
N
2
193.766
0.008
0.000
22
B
2
C
12
N
2
193.766
0.009
0.000
23
B
3
C
10
N
3
194.561
0.009
0.000
24
B
3
C
10
N
3
194.561
0.007
0.000
25
B
3
C
10
N
3
194.561
0.005
0.000
26
B
3
C
10
N
3
194.561
0.015
0.000
27
B
3
C
10
N
3
194.561
0.007
0.000
28
B
3
C
10
N
3
194.561
0.006
0.000
29
B
3
C
10
N
3
194.561
0.010
0.000
30
B
3
C
10
N
3
194.561
0.005
0.000
31
B
3
C
10
N
3
194.561
0.006
0.000
32
B
3
C
10
N
3
194.561
0.007
0.000
33
B
3
C
10
N
3
194.561
0.009
0.000
34
B
3
C
10
N
3
194.561
0.005
0.000
35
B
3
C
10
N
3
194.561
0.008
0.000
36
B
3
C
10
N
3
194.561
0.006
0.000
37
B
3
C
10
N
3
194.561
0.010
0.000
38
B
3
C
10
N
3
194.561
0.006
0.000
39
B
3
C
10
N
3
194.561
0.007
0.000
40
B
3
C
10
N
3
194.561
0.031
0.000
41
B
3
C
10
N
3
194.561
0.010
0.000
42
B
3
C
10
N
3
194.561
0.008
0.000
43
B
3
C
10
N
3
194.561
0.009
0.000
44
B
3
C
10
N
3
194.561
0.007
0.000
45
B
3
C
10
N
3
194.561
0.009
0.000
46
B
3
C
10
N
3
194.561
0.007
0.000
47
B
3
C
10
N
3
194.561
0.007
0.000
48
B
3
C
10
N
3
194.561
0.006
0.000
49
B
3
C
10
N
3
194.561
0.009
0.000
50
B
3
C
10
N
3
194.561
0.007
0.000
«
1
»