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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)
Maximum force (fmax)
Magnetic moment (magmom)
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
50
100
200
↓
ID
✕
Formula
✕
Calculator
✕
E
✕
Energy
✕
Mass
✕
76
Au
10
Si
4
vasp
0.237
-50.364
2082.006
77
Au
10
Si
4
vasp
0.236
-50.370
2082.006
78
Au
10
Si
4
vasp
0.236
-50.375
2082.006
79
Au
10
Si
4
vasp
0.236
-50.371
2082.006
80
Au
10
Si
4
vasp
0.236
-50.367
2082.006
81
Au
10
Si
4
vasp
0.237
-50.366
2082.006
82
Au
10
Si
4
vasp
0.236
-50.374
2082.006
83
Au
10
Si
4
vasp
0.236
-50.371
2082.006
84
Au
10
Si
4
vasp
0.237
-50.362
2082.006
85
Au
10
Si
4
vasp
0.237
-50.366
2082.006
86
Au
10
Si
4
vasp
0.236
-50.370
2082.006
87
Au
10
Si
4
vasp
0.236
-50.370
2082.006
88
Au
10
Si
4
vasp
0.237
-50.361
2082.006
89
Au
20
Si
8
vasp
0.233
-100.835
4164.011
90
Au
10
Si
6
vasp
0.303
-59.672
2138.176
91
Au
10
Si
6
vasp
0.303
-59.676
2138.176
92
Au
10
Si
6
vasp
0.303
-59.681
2138.176
93
Au
10
Si
6
vasp
0.303
-59.679
2138.176
94
Au
10
Si
6
vasp
0.303
-59.678
2138.176
95
Au
10
Si
6
vasp
0.303
-59.678
2138.176
96
Au
10
Si
6
vasp
0.303
-59.678
2138.176
97
Au
10
Si
6
vasp
0.303
-59.681
2138.176
98
Au
10
Si
6
vasp
0.303
-59.681
2138.176
99
Au
10
Si
6
vasp
0.303
-59.682
2138.176
100
Au
10
Si
6
vasp
0.303
-59.678
2138.176
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