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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 76-100 out of 517
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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
✕
76
C
60
H
24
1.274
mse-gucc
77
C
60
H
24
0.286
mse-gucc
78
C
60
H
24
0.880
mse-gucc
79
C
60
H
24
0.532
mse-gucc
80
C
60
H
24
0.064
mse-gucc
81
C
60
H
24
0.008
mse-gucc
82
C
60
H
24
0.914
mse-gucc
83
C
60
H
24
0.541
mse-gucc
84
C
60
H
24
0.838
mse-gucc
85
C
60
H
24
0.320
mse-gucc
86
C
60
H
24
0.202
mse-gucc
87
C
60
H
24
0.709
mse-gucc
88
C
60
H
24
0.009
mse-gucc
89
C
60
H
24
0.009
mse-gucc
90
C
60
H
24
0.720
mse-gucc
91
C
60
H
24
0.349
mse-gucc
92
C
60
H
24
0.200
mse-gucc
93
C
60
H
24
0.867
mse-gucc
94
C
60
H
24
0.847
mse-gucc
95
C
60
H
24
0.249
mse-gucc
96
C
60
H
24
0.567
mse-gucc
97
C
60
H
24
1.662
mse-gucc
98
C
60
H
24
0.451
mse-gucc
99
C
60
H
24
0.745
mse-gucc
100
C
60
H
24
0.108
mse-gucc
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