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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)
perms_num
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Energy
✕
Maximum stress
✕
101
C
60
H
18
TTT
-597.097
0.001
102
C
60
H
18
TTT
-590.967
0.000
103
C
60
H
18
TTT
-595.597
0.001
104
C
60
H
18
TTT
-592.900
0.001
105
C
60
H
18
TTT
-589.547
0.000
106
C
60
H
18
TTT
-589.673
0.001
107
C
60
H
18
TTT
-592.796
0.000
108
C
60
H
18
TTT
-590.711
0.002
109
C
60
H
18
TTT
-592.437
0.000
110
C
60
H
18
TTT
-592.253
0.000
111
C
60
H
18
TTT
-592.325
0.000
112
C
60
H
18
TTT
-593.631
0.000
113
C
60
H
18
TTT
-593.119
0.000
114
C
60
H
18
TTT
-595.165
0.000
115
C
60
H
18
TTT
-587.053
0.000
116
C
60
H
18
TTT
-593.900
0.000
117
C
60
H
18
TTT
-594.583
0.001
118
C
60
H
18
TTT
-598.422
0.000
119
C
60
H
18
TTT
-595.745
0.006
120
C
60
H
18
TTT
-587.543
0.062
121
C
60
H
18
TTT
-592.692
0.000
122
C
60
H
18
TTT
-597.235
0.000
123
C
60
H
18
TTT
-583.021
0.094
124
C
60
H
18
TTT
-592.369
0.000
125
C
60
H
18
TTT
-594.254
0.000
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