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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
gap
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
smax
Maximum stress on unit cell
eV/Ang
3
symmetry_op_number
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)
Total energy (energy)
Chemical formula (formula)
gap
Magnetic moment (magmom)
Number of atoms (natoms)
symmetry_op_number
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Maximum force
✕
Maximum stress
✕
Mass
✕
PBC
✕
1
0.008
0.000
17285.869
TTT
2
0.009
0.000
17285.869
TTT
3
0.008
0.000
17285.869
TTT
4
0.009
0.000
17285.869
TTT
5
0.008
0.000
17285.869
TTT
6
0.009
0.000
17285.869
TTT
7
0.009
0.000
17285.869
TTT
8
0.009
0.000
17285.869
TTT
9
0.008
0.000
17285.869
TTT
10
0.009
0.000
17285.869
TTT
11
0.010
0.000
17285.869
TTT
12
0.009
0.000
17285.869
TTT
13
0.009
0.000
17285.869
TTT
14
0.009
0.000
17285.869
TTT
15
0.008
0.000
17285.869
TTT
16
0.007
0.000
17285.869
TTT
17
0.009
0.000
17285.869
TTT
18
0.009
0.000
17285.869
TTT
19
0.007
0.000
17285.869
TTT
20
0.007
0.000
17285.869
TTT
21
0.009
0.000
17285.869
TTT
22
0.008
0.000
17285.869
TTT
23
0.008
0.000
17285.869
TTT
24
0.008
0.000
17285.869
TTT
25
0.009
0.000
17285.869
TTT
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