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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 517
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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_num
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
24
0.738
127
C
60
H
24
0.268
128
C
60
H
24
0.380
129
C
60
H
24
0.010
130
C
60
H
24
0.509
131
C
60
H
24
0.294
132
C
60
H
24
0.164
133
C
60
H
24
0.412
134
C
60
H
24
0.366
135
C
60
H
24
1.208
136
C
60
H
24
0.568
137
C
60
H
24
0.044
138
C
60
H
24
3.736
139
C
60
H
24
0.009
140
C
60
H
24
0.388
141
C
60
H
24
0.233
142
C
60
H
24
51.591
143
C
60
H
24
0.008
144
C
60
H
24
0.363
145
C
60
H
24
0.047
146
C
60
H
24
0.779
147
C
60
H
24
0.084
148
C
60
H
24
0.158
149
C
60
H
24
0.009
150
C
60
H
24
351.870
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