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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)
Total energy (energy)
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_num
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
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200
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ID
✕
Volume
✕
1
8000.000
2
7502.572
3
4843.699
4
8000.000
5
4901.317
6
3491.818
7
7583.240
8
4326.471
9
8000.000
10
3306.728
11
3208.464
12
4843.897
13
4350.536
14
4919.381
15
5597.694
16
4564.732
17
7498.766
18
8000.000
19
8000.000
20
8000.000
21
5184.820
22
8000.000
23
8000.000
24
4740.028
25
8000.000
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