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SAGAR
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MATLAB-code
ASE database
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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 101-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Charge
✕
Energy
✕
Volume
✕
101
C
60
H
18
78
0.000
-597.097
5059.284
102
C
60
H
18
78
0.000
-590.967
7797.880
103
C
60
H
18
78
0.000
-595.597
3911.993
104
C
60
H
18
78
0.000
-592.900
3861.119
105
C
60
H
18
78
0.000
-589.547
8000.000
106
C
60
H
18
78
0.000
-589.673
5039.682
107
C
60
H
18
78
0.000
-592.796
6768.998
108
C
60
H
18
78
0.000
-590.711
4979.050
109
C
60
H
18
78
0.000
-592.437
8000.000
110
C
60
H
18
78
0.000
-592.253
8000.000
111
C
60
H
18
78
0.000
-592.325
6471.926
112
C
60
H
18
78
0.000
-593.631
3565.022
113
C
60
H
18
78
0.000
-593.119
6767.178
114
C
60
H
18
78
0.000
-595.165
8000.000
115
C
60
H
18
78
0.000
-587.053
8000.000
116
C
60
H
18
78
0.000
-593.900
6841.962
117
C
60
H
18
78
0.000
-594.583
5693.452
118
C
60
H
18
78
0.000
-598.422
8000.000
119
C
60
H
18
78
0.000
-595.745
3772.347
120
C
60
H
18
78
0.000
-587.543
1975.953
121
C
60
H
18
78
0.000
-592.692
8000.000
122
C
60
H
18
78
0.000
-597.235
5877.420
123
C
60
H
18
78
0.000
-583.021
1724.406
124
C
60
H
18
78
0.000
-592.369
3308.768
125
C
60
H
18
78
0.000
-594.254
8000.000
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