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 101-125 out of 414
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Time since creation (age)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Calculator
✕
perms_num
✕
Mass
✕
Maximum force
✕
101
C
60
H
18
mse-gucc
vasp
2
738.804
0.694
102
C
60
H
18
mse-gucc
vasp
2
738.804
0.099
103
C
60
H
18
mse-gucc
vasp
1
738.804
0.550
104
C
60
H
18
mse-gucc
vasp
2
738.804
0.563
105
C
60
H
18
mse-gucc
vasp
2
738.804
0.007
106
C
60
H
18
mse-gucc
vasp
1
738.804
0.877
107
C
60
H
18
mse-gucc
vasp
2
738.804
0.313
108
C
60
H
18
mse-gucc
vasp
2
738.804
1.051
109
C
60
H
18
mse-gucc
vasp
1
738.804
0.008
110
C
60
H
18
mse-gucc
vasp
2
738.804
0.010
111
C
60
H
18
mse-gucc
vasp
1
738.804
0.297
112
C
60
H
18
mse-gucc
vasp
2
738.804
0.508
113
C
60
H
18
mse-gucc
vasp
2
738.804
0.280
114
C
60
H
18
mse-gucc
vasp
2
738.804
0.006
115
C
60
H
18
mse-gucc
vasp
2
738.804
0.010
116
C
60
H
18
mse-gucc
vasp
2
738.804
0.308
117
C
60
H
18
mse-gucc
vasp
2
738.804
0.507
118
C
60
H
18
mse-gucc
vasp
1
738.804
0.009
119
C
60
H
18
mse-gucc
vasp
1
738.804
1.458
120
C
60
H
18
mse-gucc
vasp
1
738.804
3.780
121
C
60
H
18
mse-gucc
vasp
2
738.804
0.009
122
C
60
H
18
mse-gucc
vasp
1
738.804
0.897
123
C
60
H
18
mse-gucc
vasp
2
738.804
3.149
124
C
60
H
18
mse-gucc
vasp
1
738.804
0.632
125
C
60
H
18
mse-gucc
vasp
1
738.804
0.010
«
1
2
3
4
5
6
7
8
9
...
14
15
16
17
»