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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)
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)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Maximum force
✕
Username
✕
126
C
60
H
24
0.738
mse-gucc
127
C
60
H
24
0.268
mse-gucc
128
C
60
H
24
0.380
mse-gucc
129
C
60
H
24
0.010
mse-gucc
130
C
60
H
24
0.509
mse-gucc
131
C
60
H
24
0.294
mse-gucc
132
C
60
H
24
0.164
mse-gucc
133
C
60
H
24
0.412
mse-gucc
134
C
60
H
24
0.366
mse-gucc
135
C
60
H
24
1.208
mse-gucc
136
C
60
H
24
0.568
mse-gucc
137
C
60
H
24
0.044
mse-gucc
138
C
60
H
24
3.736
mse-gucc
139
C
60
H
24
0.009
mse-gucc
140
C
60
H
24
0.388
mse-gucc
141
C
60
H
24
0.233
mse-gucc
142
C
60
H
24
51.591
mse-gucc
143
C
60
H
24
0.008
mse-gucc
144
C
60
H
24
0.363
mse-gucc
145
C
60
H
24
0.047
mse-gucc
146
C
60
H
24
0.779
mse-gucc
147
C
60
H
24
0.084
mse-gucc
148
C
60
H
24
0.158
mse-gucc
149
C
60
H
24
0.009
mse-gucc
150
C
60
H
24
351.870
mse-gucc
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