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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 201-225 out of 594
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Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
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200
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ID
✕
Formula
✕
Charge
✕
201
C
60
H
18
0.000
202
C
60
H
18
0.000
203
C
60
H
18
0.000
204
C
60
H
18
0.000
205
C
60
H
18
0.000
206
C
60
H
18
0.000
207
C
60
H
18
0.000
208
C
60
H
18
0.000
209
C
60
H
18
0.000
210
C
60
H
18
0.000
211
C
60
H
18
0.000
212
C
60
H
18
0.000
213
C
60
H
18
0.000
214
C
60
H
18
0.000
215
C
60
H
18
0.000
216
C
60
H
18
0.000
217
C
60
H
18
0.000
218
C
60
H
18
0.000
219
C
60
H
18
0.000
220
C
60
H
18
0.000
221
C
60
H
18
0.000
222
C
60
H
18
0.000
223
C
60
H
18
0.000
224
C
60
H
18
0.000
225
C
60
H
18
0.000
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