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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)
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)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Volume
✕
126
C
60
H
18
0.000
4318.091
127
C
60
H
18
0.000
6644.899
128
C
60
H
18
0.000
4390.299
129
C
60
H
18
0.000
3693.199
130
C
60
H
18
0.000
3589.963
131
C
60
H
18
0.000
4199.204
132
C
60
H
18
0.000
3932.583
133
C
60
H
18
0.000
8000.000
134
C
60
H
18
0.000
5678.330
135
C
60
H
18
0.000
6807.479
136
C
60
H
18
0.000
4300.008
137
C
60
H
18
0.000
5083.044
138
C
60
H
18
0.000
8000.000
139
C
60
H
18
0.000
8000.000
140
C
60
H
18
0.000
5003.219
141
C
60
H
18
0.000
8000.000
142
C
60
H
18
0.000
5189.686
143
C
60
H
18
0.000
4728.098
144
C
60
H
18
0.000
6352.521
145
C
60
H
18
0.000
5131.039
146
C
60
H
18
0.000
3865.164
147
C
60
H
18
0.000
5691.049
148
C
60
H
18
0.000
5399.219
149
C
60
H
18
0.000
8000.000
150
C
60
H
18
0.000
5236.911
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