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 31
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)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Charge
✕
Volume
✕
Energy
✕
C_rate
✕
1
BC
14
N
16
0.000
92.675
-140.733
0.875
2
BC
14
N
16
0.000
92.808
-140.331
0.875
3
BC
14
N
16
0.000
92.392
-141.927
0.875
4
BC
14
N
16
0.000
92.730
-140.519
0.875
5
B
2
C
12
N
2
16
0.000
93.729
-138.203
0.750
6
B
2
C
12
N
2
16
0.000
94.575
-135.212
0.750
7
B
2
C
12
N
2
16
0.000
94.033
-136.832
0.750
8
B
2
C
12
N
2
16
0.000
93.826
-137.891
0.750
9
B
2
C
12
N
2
16
0.000
94.215
-136.002
0.750
10
B
2
C
12
N
2
16
0.000
93.770
-137.940
0.750
11
B
2
C
12
N
2
16
0.000
94.158
-136.562
0.750
12
B
2
C
12
N
2
16
0.000
94.468
-135.205
0.750
13
B
2
C
12
N
2
16
0.000
93.417
-139.298
0.750
14
B
2
C
12
N
2
16
0.000
94.209
-136.011
0.750
15
B
2
C
12
N
2
16
0.000
93.901
-137.209
0.750
16
B
2
C
12
N
2
16
0.000
93.603
-138.603
0.750
17
B
2
C
12
N
2
16
0.000
94.278
-135.830
0.750
18
B
2
C
12
N
2
16
0.000
93.604
-138.334
0.750
19
B
2
C
12
N
2
16
0.000
93.463
-138.695
0.750
20
B
2
C
12
N
2
16
0.000
93.087
-140.744
0.750
21
B
2
C
12
N
2
16
0.000
93.680
-138.331
0.750
22
B
2
C
12
N
2
16
0.000
94.075
-136.400
0.750
23
B
3
C
10
N
3
16
0.000
95.813
-131.297
0.625
24
B
3
C
10
N
3
16
0.000
95.409
-133.253
0.625
25
B
3
C
10
N
3
16
0.000
94.679
-136.205
0.625
«
1
2
»