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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 414
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Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
100
200
↓
ID
✕
Formula
✕
Energy
✕
201
C
60
H
18
-590.836
202
C
60
H
18
-593.188
203
C
60
H
18
-594.156
204
C
60
H
18
-590.033
205
C
60
H
18
-595.712
206
C
60
H
18
-593.047
207
C
60
H
18
-595.370
208
C
60
H
18
-592.295
209
C
60
H
18
-592.735
210
C
60
H
18
-594.957
211
C
60
H
18
-594.528
212
C
60
H
18
-592.709
213
C
60
H
18
-588.905
214
C
60
H
18
-594.584
215
C
60
H
18
-593.041
216
C
60
H
18
-590.448
217
C
60
H
18
-592.940
218
C
60
H
18
-592.945
219
C
60
H
18
-595.884
220
C
60
H
18
-594.009
221
C
60
H
18
-594.631
222
C
60
H
18
-592.732
223
C
60
H
18
-591.701
224
C
60
H
18
-593.315
225
C
60
H
18
-592.887
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