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
gap
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
symmetry_op_number
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-200 out of 414
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Time since creation (age)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
symmetry_op_number
Username (user)
Volume of unit cell (volume)
Rows: 200
10
25
50
100
200
↑
ID
✕
Formula
✕
Number of atoms
✕
Maximum stress
✕
Maximum force
✕
Calculator
✕
gap
✕
Charge
✕
31
BC
58
N
60
0.000
0.009
unknown
0.590
0.000
30
BC
58
N
60
0.000
0.008
unknown
0.700
0.000
29
BC
58
N
60
0.000
0.006
unknown
0.615
0.000
28
BC
58
N
60
0.000
0.006
unknown
0.599
0.000
27
BC
58
N
60
0.000
0.009
unknown
0.585
0.000
26
BC
58
N
60
0.000
0.009
unknown
0.724
0.000
25
BC
58
N
60
0.000
0.009
unknown
0.610
0.000
24
BC
58
N
60
0.000
0.008
unknown
0.925
0.000
23
BC
58
N
60
0.000
0.008
unknown
0.587
0.000
22
BC
58
N
60
0.000
0.008
unknown
0.695
0.000
21
BC
58
N
60
0.000
0.009
unknown
0.749
0.000
20
BC
58
N
60
0.000
0.007
unknown
0.634
0.000
19
BC
58
N
60
0.000
0.007
unknown
0.739
0.000
18
BC
58
N
60
0.000
0.009
unknown
0.751
0.000
17
BC
58
N
60
0.000
0.009
unknown
1.030
0.000
16
BC
58
N
60
0.000
0.007
unknown
0.877
0.000
15
BC
58
N
60
0.000
0.008
unknown
0.602
0.000
14
BC
58
N
60
0.000
0.009
unknown
0.875
0.000
13
BC
58
N
60
0.000
0.009
unknown
0.848
0.000
12
BC
58
N
60
0.000
0.009
unknown
0.697
0.000
11
BC
58
N
60
0.000
0.010
unknown
0.744
0.000
10
BC
58
N
60
0.000
0.009
unknown
0.962
0.000
9
BC
58
N
60
0.000
0.008
unknown
0.863
0.000
8
BC
58
N
60
0.000
0.009
unknown
0.973
0.000
7
BC
58
N
60
0.000
0.009
unknown
0.903
0.000
6
BC
58
N
60
0.000
0.009
unknown
0.962
0.000
5
BC
58
N
60
0.000
0.008
unknown
1.122
0.000
4
BC
58
N
60
0.000
0.009
unknown
1.464
0.000
3
BC
58
N
60
0.000
0.008
unknown
1.109
0.000
2
BC
58
N
60
0.000
0.009
unknown
1.353
0.000
1
BC
58
N
60
0.000
0.008
unknown
1.145
0.000
«
1
2
3
»