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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 414
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Time since creation (age)
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
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ID
✕
Energy
✕
Calculator
✕
1
-664.129
unknown
2
-659.249
unknown
3
-661.409
unknown
4
-660.159
unknown
5
-661.937
unknown
6
-664.129
unknown
7
-660.996
unknown
8
-661.328
unknown
9
-660.030
unknown
10
-663.098
unknown
11
-663.370
unknown
12
-663.622
unknown
13
-661.471
unknown
14
-662.397
unknown
15
-662.046
unknown
16
-662.488
unknown
17
-662.922
unknown
18
-662.253
unknown
19
-661.658
unknown
20
-662.636
unknown
21
-661.610
unknown
22
-662.040
unknown
23
-660.932
unknown
24
-661.412
unknown
25
-662.370
unknown
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