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
perms_num
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 76-100 out of 414
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Mass
✕
76
C
60
H
18
-593.092
738.804
77
C
60
H
18
-591.502
738.804
78
C
60
H
18
-591.422
738.804
79
C
60
H
18
-595.896
738.804
80
C
60
H
18
-592.609
738.804
81
C
60
H
18
-593.856
738.804
82
C
60
H
18
-595.938
738.804
83
C
60
H
18
-591.549
738.804
84
C
60
H
18
-596.450
738.804
85
C
60
H
18
-596.376
738.804
86
C
60
H
18
-584.608
738.804
87
C
60
H
18
-585.585
738.804
88
C
60
H
18
-595.464
738.804
89
C
60
H
18
-593.226
738.804
90
C
60
H
18
-592.500
738.804
91
C
60
H
18
-592.846
738.804
92
C
60
H
18
-591.831
738.804
93
C
60
H
18
-591.313
738.804
94
C
60
H
18
-592.214
738.804
95
C
60
H
18
-596.062
738.804
96
C
60
H
18
-595.935
738.804
97
C
60
H
18
-594.593
738.804
98
C
60
H
18
-592.310
738.804
99
C
60
H
18
-595.720
738.804
100
C
60
H
18
-593.086
738.804
«
1
2
3
4
5
6
7
8
...
14
15
16
17
»