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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)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_num
Maximum stress on unit cell (smax)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Volume
✕
Username
✕
Mass
✕
126
C
60
H
18
4318.091
mse-gucc
738.804
127
C
60
H
18
6644.899
mse-gucc
738.804
128
C
60
H
18
4390.299
mse-gucc
738.804
129
C
60
H
18
3693.199
mse-gucc
738.804
130
C
60
H
18
3589.963
mse-gucc
738.804
131
C
60
H
18
4199.204
mse-gucc
738.804
132
C
60
H
18
3932.583
mse-gucc
738.804
133
C
60
H
18
8000.000
mse-gucc
738.804
134
C
60
H
18
5678.330
mse-gucc
738.804
135
C
60
H
18
6807.479
mse-gucc
738.804
136
C
60
H
18
4300.008
mse-gucc
738.804
137
C
60
H
18
5083.044
mse-gucc
738.804
138
C
60
H
18
8000.000
mse-gucc
738.804
139
C
60
H
18
8000.000
mse-gucc
738.804
140
C
60
H
18
5003.219
mse-gucc
738.804
141
C
60
H
18
8000.000
mse-gucc
738.804
142
C
60
H
18
5189.686
mse-gucc
738.804
143
C
60
H
18
4728.098
mse-gucc
738.804
144
C
60
H
18
6352.521
mse-gucc
738.804
145
C
60
H
18
5131.039
mse-gucc
738.804
146
C
60
H
18
3865.164
mse-gucc
738.804
147
C
60
H
18
5691.049
mse-gucc
738.804
148
C
60
H
18
5399.219
mse-gucc
738.804
149
C
60
H
18
8000.000
mse-gucc
738.804
150
C
60
H
18
5236.911
mse-gucc
738.804
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