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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
perms_number
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)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
126
C
60
H
36
0.008
127
C
60
H
36
0.010
128
C
60
H
36
0.009
129
C
60
H
36
0.009
130
C
60
H
36
0.010
131
C
60
H
36
0.009
132
C
60
H
36
0.010
133
C
60
H
36
0.009
134
C
60
H
36
0.009
135
C
60
H
36
0.009
136
C
60
H
36
0.009
137
C
60
H
36
0.009
138
C
60
H
36
0.008
139
C
60
H
36
0.010
140
C
60
H
36
0.010
141
C
60
H
36
0.010
142
C
60
H
36
0.009
143
C
60
H
36
0.039
144
C
60
H
36
0.008
145
C
60
H
36
0.009
146
C
60
H
36
0.008
147
C
60
H
36
0.009
148
C
60
H
36
0.007
149
C
60
H
36
0.008
150
C
60
H
36
0.007
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