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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 1-25 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
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
PBC
✕
Energy
✕
1
C
60
H
24
TTT
-618.428
2
C
60
H
24
TTT
-621.687
3
C
60
H
24
TTT
-618.311
4
C
60
H
24
TTT
-621.514
5
C
60
H
24
TTT
-619.817
6
C
60
H
24
TTT
-623.329
7
C
60
H
24
TTT
-621.997
8
C
60
H
24
TTT
-553.820
9
C
60
H
24
TTT
-620.528
10
C
60
H
24
TTT
-621.168
11
C
60
H
24
TTT
-620.785
12
C
60
H
24
TTT
-621.324
13
C
60
H
24
TTT
-618.480
14
C
60
H
24
TTT
-619.357
15
C
60
H
24
TTT
-618.815
16
C
60
H
24
TTT
-552.041
17
C
60
H
24
TTT
-617.670
18
C
60
H
24
TTT
-616.418
19
C
60
H
24
TTT
-554.813
20
C
60
H
24
TTT
-620.064
21
C
60
H
24
TTT
-619.128
22
C
60
H
24
TTT
-618.747
23
C
60
H
24
TTT
-620.154
24
C
60
H
24
TTT
-619.367
25
C
60
H
24
TTT
-620.729
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