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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 101-125 out of 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Maximum stress
✕
101
C
60
H
24
-617.594
0.001
102
C
60
H
24
-620.184
0.000
103
C
60
H
24
-620.395
0.003
104
C
60
H
24
-621.436
0.002
105
C
60
H
24
-620.141
0.001
106
C
60
H
24
-619.459
0.005
107
C
60
H
24
-620.162
0.001
108
C
60
H
24
-619.929
0.004
109
C
60
H
24
-618.910
0.000
110
C
60
H
24
-623.037
0.002
111
C
60
H
24
-533.595
0.631
112
C
60
H
24
-621.943
0.000
113
C
60
H
24
-623.638
0.000
114
C
60
H
24
-622.597
0.000
115
C
60
H
24
-621.097
0.001
116
C
60
H
24
-623.414
0.000
117
C
60
H
24
-614.824
0.000
118
C
60
H
24
-616.410
0.000
119
C
60
H
24
-616.110
0.000
120
C
60
H
24
-615.559
0.000
121
C
60
H
24
-616.335
0.000
122
C
60
H
24
-620.341
0.000
123
C
60
H
24
-618.772
0.001
124
C
60
H
24
-615.353
0.000
125
C
60
H
24
-618.136
0.000
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