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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 594
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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)
perms_num
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
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ID
✕
Formula
✕
Charge
✕
PBC
✕
Username
✕
126
C
60
H
18
0.000
TTT
mse-gucc
127
C
60
H
18
0.000
TTT
mse-gucc
128
C
60
H
18
0.000
TTT
mse-gucc
129
C
60
H
18
0.000
TTT
mse-gucc
130
C
60
H
18
0.000
TTT
mse-gucc
131
C
60
H
18
0.000
TTT
mse-gucc
132
C
60
H
18
0.000
TTT
mse-gucc
133
C
60
H
18
0.000
TTT
mse-gucc
134
C
60
H
18
0.000
TTT
mse-gucc
135
C
60
H
18
0.000
TTT
mse-gucc
136
C
60
H
18
0.000
TTT
mse-gucc
137
C
60
H
18
0.000
TTT
mse-gucc
138
C
60
H
18
0.000
TTT
mse-gucc
139
C
60
H
18
0.000
TTT
mse-gucc
140
C
60
H
18
0.000
TTT
mse-gucc
141
C
60
H
18
0.000
TTT
mse-gucc
142
C
60
H
18
0.000
TTT
mse-gucc
143
C
60
H
18
0.000
TTT
mse-gucc
144
C
60
H
18
0.000
TTT
mse-gucc
145
C
60
H
18
0.000
TTT
mse-gucc
146
C
60
H
18
0.000
TTT
mse-gucc
147
C
60
H
18
0.000
TTT
mse-gucc
148
C
60
H
18
0.000
TTT
mse-gucc
149
C
60
H
18
0.000
TTT
mse-gucc
150
C
60
H
18
0.000
TTT
mse-gucc
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