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