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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
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 414
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VASP file
last_column file
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Time since creation (age)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
perms_num
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
Formula
✕
PBC
✕
Calculator
✕
Mass
✕
Charge
✕
76
C
60
H
24
TTT
vasp
744.852
0.000
77
C
60
H
24
TTT
vasp
744.852
0.000
78
C
60
H
24
TTT
vasp
744.852
0.000
79
C
60
H
24
TTT
vasp
744.852
0.000
80
C
60
H
24
TTT
vasp
744.852
0.000
81
C
60
H
24
TTT
vasp
744.852
0.000
82
C
60
H
24
TTT
vasp
744.852
0.000
83
C
60
H
24
TTT
vasp
744.852
0.000
84
C
60
H
24
TTT
vasp
744.852
0.000
85
C
60
H
24
TTT
vasp
744.852
0.000
86
C
60
H
24
TTT
vasp
744.852
0.000
87
C
60
H
24
TTT
vasp
744.852
0.000
88
C
60
H
24
TTT
vasp
744.852
0.000
89
C
60
H
24
TTT
vasp
744.852
0.000
90
C
60
H
24
TTT
vasp
744.852
0.000
91
C
60
H
24
TTT
vasp
744.852
0.000
92
C
60
H
24
TTT
vasp
744.852
0.000
93
C
60
H
24
TTT
vasp
744.852
0.000
94
C
60
H
24
TTT
vasp
744.852
0.000
95
C
60
H
24
TTT
vasp
744.852
0.000
96
C
60
H
24
TTT
vasp
744.852
0.000
97
C
60
H
24
TTT
vasp
744.852
0.000
98
C
60
H
24
TTT
vasp
744.852
0.000
99
C
60
H
24
TTT
vasp
744.852
0.000
100
C
60
H
24
TTT
vasp
744.852
0.000
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