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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
✕
Charge
✕
Number of atoms
✕
Energy
✕
101
C
60
H
24
0.000
84
-617.594
102
C
60
H
24
0.000
84
-620.184
103
C
60
H
24
0.000
84
-620.395
104
C
60
H
24
0.000
84
-621.436
105
C
60
H
24
0.000
84
-620.141
106
C
60
H
24
0.000
84
-619.459
107
C
60
H
24
0.000
84
-620.162
108
C
60
H
24
0.000
84
-619.929
109
C
60
H
24
0.000
84
-618.910
110
C
60
H
24
0.000
84
-623.037
111
C
60
H
24
0.000
84
-533.595
112
C
60
H
24
0.000
84
-621.943
113
C
60
H
24
0.000
84
-623.638
114
C
60
H
24
0.000
84
-622.597
115
C
60
H
24
0.000
84
-621.097
116
C
60
H
24
0.000
84
-623.414
117
C
60
H
24
0.000
84
-614.824
118
C
60
H
24
0.000
84
-616.410
119
C
60
H
24
0.000
84
-616.110
120
C
60
H
24
0.000
84
-615.559
121
C
60
H
24
0.000
84
-616.335
122
C
60
H
24
0.000
84
-620.341
123
C
60
H
24
0.000
84
-618.772
124
C
60
H
24
0.000
84
-615.353
125
C
60
H
24
0.000
84
-618.136
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