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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)
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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ID
✕
Volume
✕
Calculator
✕
1
8000.000
vasp
2
7502.572
vasp
3
4843.699
vasp
4
8000.000
vasp
5
4901.317
vasp
6
3491.818
vasp
7
7583.240
vasp
8
4326.471
vasp
9
8000.000
vasp
10
3306.728
vasp
11
3208.464
vasp
12
4843.897
vasp
13
4350.536
vasp
14
4919.381
vasp
15
5597.694
vasp
16
4564.732
vasp
17
7498.766
vasp
18
8000.000
vasp
19
8000.000
vasp
20
8000.000
vasp
21
5184.820
vasp
22
8000.000
vasp
23
8000.000
vasp
24
4740.028
vasp
25
8000.000
vasp
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