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