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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)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
PBC
✕
Energy
✕
1
TTT
-601.226
2
TTT
-597.550
3
TTT
-594.198
4
TTT
-595.860
5
TTT
-594.706
6
TTT
-595.719
7
TTT
-596.924
8
TTT
-597.862
9
TTT
-595.755
10
TTT
-595.314
11
TTT
-594.009
12
TTT
-589.931
13
TTT
-593.931
14
TTT
-592.196
15
TTT
-595.084
16
TTT
-597.082
17
TTT
-596.384
18
TTT
-596.571
19
TTT
-596.873
20
TTT
-592.840
21
TTT
-596.337
22
TTT
-594.138
23
TTT
-598.073
24
TTT
-595.946
25
TTT
-593.749
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