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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 51-31 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)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Charge
✕
Energy
✕
51
C
60
H
24
3804.062
0.000
-618.917
52
C
60
H
24
4032.544
0.000
-616.601
53
C
60
H
24
3767.061
0.000
-620.770
54
C
60
H
24
4232.362
0.000
-617.658
55
C
60
H
24
7057.543
0.000
-614.750
56
C
60
H
24
4210.184
0.000
-613.321
57
C
60
H
24
4304.360
0.000
-619.258
58
C
60
H
24
3431.667
0.000
-618.538
59
C
60
H
24
7144.651
0.000
-618.127
60
C
60
H
24
6228.252
0.000
-616.007
61
C
60
H
24
5573.402
0.000
-615.009
62
C
60
H
24
7738.292
0.000
-616.879
63
C
60
H
24
5786.753
0.000
-615.817
64
C
60
H
24
7344.141
0.000
-614.300
65
C
60
H
24
3861.121
0.000
-616.058
66
C
60
H
24
4849.195
0.000
-615.529
67
C
60
H
24
5775.214
0.000
-614.949
68
C
60
H
24
6257.126
0.000
-614.716
69
C
60
H
24
7657.507
0.000
-622.116
70
C
60
H
24
6015.106
0.000
-619.194
71
C
60
H
24
4976.585
0.000
-621.486
72
C
60
H
24
5404.239
0.000
-618.450
73
C
60
H
24
3898.493
0.000
-617.512
74
C
60
H
24
5047.190
0.000
-619.864
75
C
60
H
24
3640.236
0.000
-619.124
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