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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 2101-8 out of 8
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Au_rate
E
Si_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Mass
✕
Maximum stress
✕
Volume
✕
2101
Au
14
Si
8
2982.212
0.001
2685.242
2102
Au
14
Si
8
2982.212
0.001
2685.390
2103
Au
14
Si
8
2982.212
0.001
2686.474
2104
Au
14
Si
8
2982.212
0.001
2685.726
2105
Au
14
Si
8
2982.212
0.001
2686.072
2106
Au
14
Si
8
2982.212
0.001
2686.486
2107
Au
14
Si
8
2982.212
0.001
2685.772
2108
Au
14
Si
8
2982.212
0.001
2686.597
2109
Au
14
Si
8
2982.212
0.001
2686.015
2110
Au
14
Si
8
2982.212
0.001
2685.736
2111
Au
14
Si
8
2982.212
0.001
2686.044
2112
Au
14
Si
8
2982.212
0.001
2686.240
2113
Au
14
Si
8
2982.212
0.001
2685.961
2114
Au
14
Si
8
2982.212
0.001
2686.403
2115
Au
14
Si
8
2982.212
0.001
2685.991
2116
Au
14
Si
8
2982.212
0.001
2685.705
2117
Au
14
Si
8
2982.212
0.001
2686.219
2118
Au
14
Si
8
2982.212
0.001
2685.485
2119
Au
14
Si
8
2982.212
0.001
2686.087
2120
Au
14
Si
8
2982.212
0.001
2685.992
2121
Au
14
Si
8
2982.212
0.001
2685.774
2122
Au
14
Si
8
2982.212
0.000
2685.041
2123
Au
14
Si
8
2982.212
0.001
2685.455
2124
Au
14
Si
8
2982.212
0.001
2685.607
2125
Au
14
Si
8
2982.212
0.001
2686.065
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