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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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Age
✕
Username
✕
151
C
60
H
18
3516.022
53M
mse-gucc
152
C
60
H
18
7709.117
53M
mse-gucc
153
C
60
H
18
3877.923
53M
mse-gucc
154
C
60
H
18
7245.350
53M
mse-gucc
155
C
60
H
18
3767.716
53M
mse-gucc
156
C
60
H
18
6727.703
53M
mse-gucc
157
C
60
H
18
8000.000
53M
mse-gucc
158
C
60
H
18
4070.328
53M
mse-gucc
159
C
60
H
18
4847.654
53M
mse-gucc
160
C
60
H
18
5986.117
53M
mse-gucc
161
C
60
H
18
7571.253
53M
mse-gucc
162
C
60
H
18
4359.209
53M
mse-gucc
163
C
60
H
18
7730.457
53M
mse-gucc
164
C
60
H
18
6845.934
53M
mse-gucc
165
C
60
H
18
7383.991
53M
mse-gucc
166
C
60
H
18
8000.000
53M
mse-gucc
167
C
60
H
18
7781.621
53M
mse-gucc
168
C
60
H
18
4336.826
53M
mse-gucc
169
C
60
H
18
7177.492
53M
mse-gucc
170
C
60
H
18
4233.520
53M
mse-gucc
171
C
60
H
18
8000.000
53M
mse-gucc
172
C
60
H
18
4552.968
53M
mse-gucc
173
C
60
H
18
6737.743
53M
mse-gucc
174
C
60
H
18
4776.966
53M
mse-gucc
175
C
60
H
18
8000.000
53M
mse-gucc
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