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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 126-150 out of 414
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Time since creation (age)
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
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ID
✕
Formula
✕
Calculator
✕
Username
✕
126
C
60
H
18
vasp
mse-gucc
127
C
60
H
18
vasp
mse-gucc
128
C
60
H
18
vasp
mse-gucc
129
C
60
H
18
vasp
mse-gucc
130
C
60
H
18
vasp
mse-gucc
131
C
60
H
18
vasp
mse-gucc
132
C
60
H
18
vasp
mse-gucc
133
C
60
H
18
vasp
mse-gucc
134
C
60
H
18
vasp
mse-gucc
135
C
60
H
18
vasp
mse-gucc
136
C
60
H
18
vasp
mse-gucc
137
C
60
H
18
vasp
mse-gucc
138
C
60
H
18
vasp
mse-gucc
139
C
60
H
18
vasp
mse-gucc
140
C
60
H
18
vasp
mse-gucc
141
C
60
H
18
vasp
mse-gucc
142
C
60
H
18
vasp
mse-gucc
143
C
60
H
18
vasp
mse-gucc
144
C
60
H
18
vasp
mse-gucc
145
C
60
H
18
vasp
mse-gucc
146
C
60
H
18
vasp
mse-gucc
147
C
60
H
18
vasp
mse-gucc
148
C
60
H
18
vasp
mse-gucc
149
C
60
H
18
vasp
mse-gucc
150
C
60
H
18
vasp
mse-gucc
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