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Au_rate
E
Si_rate
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
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 76-8 out of 8
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Au_rate
Si_rate
Time since creation (age)
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)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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200
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ID
✕
Formula
✕
Calculator
✕
E
✕
76
Au
10
Si
4
vasp
0.237
77
Au
10
Si
4
vasp
0.236
78
Au
10
Si
4
vasp
0.236
79
Au
10
Si
4
vasp
0.236
80
Au
10
Si
4
vasp
0.236
81
Au
10
Si
4
vasp
0.237
82
Au
10
Si
4
vasp
0.236
83
Au
10
Si
4
vasp
0.236
84
Au
10
Si
4
vasp
0.237
85
Au
10
Si
4
vasp
0.237
86
Au
10
Si
4
vasp
0.236
87
Au
10
Si
4
vasp
0.236
88
Au
10
Si
4
vasp
0.237
89
Au
20
Si
8
vasp
0.233
90
Au
10
Si
6
vasp
0.303
91
Au
10
Si
6
vasp
0.303
92
Au
10
Si
6
vasp
0.303
93
Au
10
Si
6
vasp
0.303
94
Au
10
Si
6
vasp
0.303
95
Au
10
Si
6
vasp
0.303
96
Au
10
Si
6
vasp
0.303
97
Au
10
Si
6
vasp
0.303
98
Au
10
Si
6
vasp
0.303
99
Au
10
Si
6
vasp
0.303
100
Au
10
Si
6
vasp
0.303
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