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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
perms_number
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 31
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Energy
✕
Mass
✕
Maximum stress
✕
Maximum force
✕
1
-664.129
17285.869
0.000
0.008
2
-659.249
17285.869
0.000
0.009
3
-661.409
17285.869
0.000
0.009
4
-660.159
17285.869
0.000
0.007
5
-661.937
17285.869
0.000
0.010
6
-664.129
17285.869
0.000
0.008
7
-660.996
17285.869
0.000
0.009
8
-661.328
17285.869
0.000
0.007
9
-660.030
17285.869
0.000
0.009
10
-663.098
17285.869
0.000
0.009
11
-663.370
17285.869
0.000
0.009
12
-663.622
17285.869
0.000
0.007
13
-661.471
17285.869
0.000
0.010
14
-662.397
17285.869
0.000
0.009
15
-662.046
17285.869
0.000
0.008
16
-662.488
17285.869
0.000
0.009
17
-662.922
17285.869
0.000
0.009
18
-662.253
17285.869
0.000
0.010
19
-661.658
17285.869
0.000
0.009
20
-662.636
17285.869
0.000
0.009
21
-661.610
17285.869
0.000
0.008
22
-662.040
17285.869
0.000
0.010
23
-660.932
17285.869
0.000
0.009
24
-661.412
17285.869
0.000
0.035
25
-662.370
17285.869
0.000
0.010
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