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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 151-175 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
✕
151
C
60
H
18
3516.022
152
C
60
H
18
7709.117
153
C
60
H
18
3877.923
154
C
60
H
18
7245.350
155
C
60
H
18
3767.716
156
C
60
H
18
6727.703
157
C
60
H
18
8000.000
158
C
60
H
18
4070.328
159
C
60
H
18
4847.654
160
C
60
H
18
5986.117
161
C
60
H
18
7571.253
162
C
60
H
18
4359.209
163
C
60
H
18
7730.457
164
C
60
H
18
6845.934
165
C
60
H
18
7383.991
166
C
60
H
18
8000.000
167
C
60
H
18
7781.621
168
C
60
H
18
4336.826
169
C
60
H
18
7177.492
170
C
60
H
18
4233.520
171
C
60
H
18
8000.000
172
C
60
H
18
4552.968
173
C
60
H
18
6737.743
174
C
60
H
18
4776.966
175
C
60
H
18
8000.000
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