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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)
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)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Volume
✕
perms_num
✕
151
C
60
H
18
0.000
3516.022
1
152
C
60
H
18
0.000
7709.117
1
153
C
60
H
18
0.000
3877.923
1
154
C
60
H
18
0.000
7245.350
1
155
C
60
H
18
0.000
3767.716
1
156
C
60
H
18
0.000
6727.703
1
157
C
60
H
18
0.000
8000.000
1
158
C
60
H
18
0.000
4070.328
1
159
C
60
H
18
0.000
4847.654
1
160
C
60
H
18
0.000
5986.117
1
161
C
60
H
18
0.000
7571.253
1
162
C
60
H
18
0.000
4359.209
1
163
C
60
H
18
0.000
7730.457
1
164
C
60
H
18
0.000
6845.934
1
165
C
60
H
18
0.000
7383.991
1
166
C
60
H
18
0.000
8000.000
2
167
C
60
H
18
0.000
7781.621
1
168
C
60
H
18
0.000
4336.826
1
169
C
60
H
18
0.000
7177.492
1
170
C
60
H
18
0.000
4233.520
1
171
C
60
H
18
0.000
8000.000
1
172
C
60
H
18
0.000
4552.968
1
173
C
60
H
18
0.000
6737.743
1
174
C
60
H
18
0.000
4776.966
1
175
C
60
H
18
0.000
8000.000
1
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