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SAGAR
Database
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 76-31 out of 31
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Time since creation (age)
ASE-calculator name (calculator)
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Energy
✕
Volume
✕
76
C
60
H
36
0.000
-662.044
8000.000
77
C
60
H
36
0.000
-658.208
8000.000
78
C
60
H
36
0.000
-663.097
8000.000
79
C
60
H
36
0.000
-663.265
8000.000
80
C
60
H
36
0.000
-662.242
8000.000
81
C
60
H
36
0.000
-662.963
8000.000
82
C
60
H
36
0.000
-664.323
8000.000
83
C
60
H
36
0.000
-659.382
8000.000
84
C
60
H
36
0.000
-662.945
8000.000
85
C
60
H
36
0.000
-663.412
8000.000
86
C
60
H
36
0.000
-659.307
8000.000
87
C
60
H
36
0.000
-662.980
8000.000
88
C
60
H
36
0.000
-662.553
8000.000
89
C
60
H
36
0.000
-663.896
8000.000
90
C
60
H
36
0.000
-664.516
8000.000
91
C
60
H
36
0.000
-663.296
8000.000
92
C
60
H
36
0.000
-663.893
8000.000
93
C
60
H
36
0.000
-662.981
8000.000
94
C
60
H
36
0.000
-659.129
8000.000
95
C
60
H
36
0.000
-659.071
8000.000
96
C
60
H
36
0.000
-663.168
8000.000
97
C
60
H
36
0.000
-663.051
8000.000
98
C
60
H
36
0.000
-658.767
8000.000
99
C
60
H
36
0.000
-664.700
8000.000
100
C
60
H
36
0.000
-664.396
8000.000
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