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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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Charge
✕
Number of atoms
✕
101
C
60
H
24
-617.594
0.000
84
102
C
60
H
24
-620.184
0.000
84
103
C
60
H
24
-620.395
0.000
84
104
C
60
H
24
-621.436
0.000
84
105
C
60
H
24
-620.141
0.000
84
106
C
60
H
24
-619.459
0.000
84
107
C
60
H
24
-620.162
0.000
84
108
C
60
H
24
-619.929
0.000
84
109
C
60
H
24
-618.910
0.000
84
110
C
60
H
24
-623.037
0.000
84
111
C
60
H
24
-533.595
0.000
84
112
C
60
H
24
-621.943
0.000
84
113
C
60
H
24
-623.638
0.000
84
114
C
60
H
24
-622.597
0.000
84
115
C
60
H
24
-621.097
0.000
84
116
C
60
H
24
-623.414
0.000
84
117
C
60
H
24
-614.824
0.000
84
118
C
60
H
24
-616.410
0.000
84
119
C
60
H
24
-616.110
0.000
84
120
C
60
H
24
-615.559
0.000
84
121
C
60
H
24
-616.335
0.000
84
122
C
60
H
24
-620.341
0.000
84
123
C
60
H
24
-618.772
0.000
84
124
C
60
H
24
-615.353
0.000
84
125
C
60
H
24
-618.136
0.000
84
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