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ASE database
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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
E
Si_rate
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Charge
✕
Username
✕
Mass
✕
Maximum stress
✕
76
Au
10
Si
4
0.000
yangxb
2082.006
0.001
77
Au
10
Si
4
0.000
yangxb
2082.006
0.001
78
Au
10
Si
4
0.000
yangxb
2082.006
0.001
79
Au
10
Si
4
0.000
yangxb
2082.006
0.001
80
Au
10
Si
4
0.000
yangxb
2082.006
0.001
81
Au
10
Si
4
0.000
yangxb
2082.006
0.001
82
Au
10
Si
4
0.000
yangxb
2082.006
0.001
83
Au
10
Si
4
0.000
yangxb
2082.006
0.000
84
Au
10
Si
4
0.000
yangxb
2082.006
0.001
85
Au
10
Si
4
0.000
yangxb
2082.006
0.001
86
Au
10
Si
4
0.000
yangxb
2082.006
0.001
87
Au
10
Si
4
0.000
yangxb
2082.006
0.001
88
Au
10
Si
4
0.000
yangxb
2082.006
0.001
89
Au
20
Si
8
0.000
yangxb
4164.011
0.001
90
Au
10
Si
6
0.000
yangxb
2138.176
0.001
91
Au
10
Si
6
0.000
yangxb
2138.176
0.001
92
Au
10
Si
6
0.000
yangxb
2138.176
0.001
93
Au
10
Si
6
0.000
yangxb
2138.176
0.001
94
Au
10
Si
6
0.000
yangxb
2138.176
0.001
95
Au
10
Si
6
0.000
yangxb
2138.176
0.001
96
Au
10
Si
6
0.000
yangxb
2138.176
0.001
97
Au
10
Si
6
0.000
yangxb
2138.176
0.001
98
Au
10
Si
6
0.000
yangxb
2138.176
0.000
99
Au
10
Si
6
0.000
yangxb
2138.176
0.001
100
Au
10
Si
6
0.000
yangxb
2138.176
0.001
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