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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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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
✕
Age
✕
151
C
60
H
18
3516.022
53M
152
C
60
H
18
7709.117
53M
153
C
60
H
18
3877.923
53M
154
C
60
H
18
7245.350
53M
155
C
60
H
18
3767.716
53M
156
C
60
H
18
6727.703
53M
157
C
60
H
18
8000.000
53M
158
C
60
H
18
4070.328
53M
159
C
60
H
18
4847.654
53M
160
C
60
H
18
5986.117
53M
161
C
60
H
18
7571.253
53M
162
C
60
H
18
4359.209
53M
163
C
60
H
18
7730.457
53M
164
C
60
H
18
6845.934
53M
165
C
60
H
18
7383.991
53M
166
C
60
H
18
8000.000
53M
167
C
60
H
18
7781.621
53M
168
C
60
H
18
4336.826
53M
169
C
60
H
18
7177.492
53M
170
C
60
H
18
4233.520
53M
171
C
60
H
18
8000.000
53M
172
C
60
H
18
4552.968
53M
173
C
60
H
18
6737.743
53M
174
C
60
H
18
4776.966
53M
175
C
60
H
18
8000.000
53M
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