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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)
Sum of atomic masses in unit cell (mass)
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
✕
126
C
60
H
18
4318.091
mse-gucc
127
C
60
H
18
6644.899
mse-gucc
128
C
60
H
18
4390.299
mse-gucc
129
C
60
H
18
3693.199
mse-gucc
130
C
60
H
18
3589.963
mse-gucc
131
C
60
H
18
4199.204
mse-gucc
132
C
60
H
18
3932.583
mse-gucc
133
C
60
H
18
8000.000
mse-gucc
134
C
60
H
18
5678.330
mse-gucc
135
C
60
H
18
6807.479
mse-gucc
136
C
60
H
18
4300.008
mse-gucc
137
C
60
H
18
5083.044
mse-gucc
138
C
60
H
18
8000.000
mse-gucc
139
C
60
H
18
8000.000
mse-gucc
140
C
60
H
18
5003.219
mse-gucc
141
C
60
H
18
8000.000
mse-gucc
142
C
60
H
18
5189.686
mse-gucc
143
C
60
H
18
4728.098
mse-gucc
144
C
60
H
18
6352.521
mse-gucc
145
C
60
H
18
5131.039
mse-gucc
146
C
60
H
18
3865.164
mse-gucc
147
C
60
H
18
5691.049
mse-gucc
148
C
60
H
18
5399.219
mse-gucc
149
C
60
H
18
8000.000
mse-gucc
150
C
60
H
18
5236.911
mse-gucc
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