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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)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
201
C
60
H
18
3699.495
202
C
60
H
18
8000.000
203
C
60
H
18
8000.000
204
C
60
H
18
8000.000
205
C
60
H
18
4937.039
206
C
60
H
18
8000.000
207
C
60
H
18
5057.478
208
C
60
H
18
4294.041
209
C
60
H
18
8000.000
210
C
60
H
18
5332.167
211
C
60
H
18
8000.000
212
C
60
H
18
8000.000
213
C
60
H
18
4985.842
214
C
60
H
18
4679.675
215
C
60
H
18
8000.000
216
C
60
H
18
7718.539
217
C
60
H
18
8000.000
218
C
60
H
18
8000.000
219
C
60
H
18
8000.000
220
C
60
H
18
6446.982
221
C
60
H
18
7499.958
222
C
60
H
18
3601.157
223
C
60
H
18
7278.839
224
C
60
H
18
3584.184
225
C
60
H
18
8000.000
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