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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 126-8 out of 8
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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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Username
✕
126
C
60
H
18
53M
mse-gucc
127
C
60
H
18
53M
mse-gucc
128
C
60
H
18
53M
mse-gucc
129
C
60
H
18
53M
mse-gucc
130
C
60
H
18
53M
mse-gucc
131
C
60
H
18
53M
mse-gucc
132
C
60
H
18
53M
mse-gucc
133
C
60
H
18
53M
mse-gucc
134
C
60
H
18
53M
mse-gucc
135
C
60
H
18
53M
mse-gucc
136
C
60
H
18
53M
mse-gucc
137
C
60
H
18
53M
mse-gucc
138
C
60
H
18
53M
mse-gucc
139
C
60
H
18
53M
mse-gucc
140
C
60
H
18
53M
mse-gucc
141
C
60
H
18
53M
mse-gucc
142
C
60
H
18
53M
mse-gucc
143
C
60
H
18
53M
mse-gucc
144
C
60
H
18
53M
mse-gucc
145
C
60
H
18
53M
mse-gucc
146
C
60
H
18
53M
mse-gucc
147
C
60
H
18
53M
mse-gucc
148
C
60
H
18
53M
mse-gucc
149
C
60
H
18
53M
mse-gucc
150
C
60
H
18
53M
mse-gucc
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