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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
perms_number
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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ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
perms_number
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Age
✕
76
C
60
H
36
-662.044
57M
77
C
60
H
36
-658.208
57M
78
C
60
H
36
-663.097
57M
79
C
60
H
36
-663.265
57M
80
C
60
H
36
-662.242
57M
81
C
60
H
36
-662.963
57M
82
C
60
H
36
-664.323
57M
83
C
60
H
36
-659.382
57M
84
C
60
H
36
-662.945
57M
85
C
60
H
36
-663.412
57M
86
C
60
H
36
-659.307
57M
87
C
60
H
36
-662.980
57M
88
C
60
H
36
-662.553
57M
89
C
60
H
36
-663.896
57M
90
C
60
H
36
-664.516
57M
91
C
60
H
36
-663.296
57M
92
C
60
H
36
-663.893
57M
93
C
60
H
36
-662.981
57M
94
C
60
H
36
-659.129
57M
95
C
60
H
36
-659.071
57M
96
C
60
H
36
-663.168
57M
97
C
60
H
36
-663.051
57M
98
C
60
H
36
-658.767
57M
99
C
60
H
36
-664.700
57M
100
C
60
H
36
-664.396
57M
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