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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 1951-31 out of 31
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Au_rate
E
Si_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
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
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
1951
Au
16
Si
8
-87.530
1952
Au
16
Si
8
-87.377
1953
Au
14
Si
8
-81.897
1954
Au
16
Si
8
-88.255
1955
Au
16
Si
8
-87.967
1956
Au
16
Si
8
-88.250
1957
Au
16
Si
8
-88.262
1958
Au
16
Si
8
-88.267
1959
Au
16
Si
8
-88.254
1960
Au
16
Si
8
-88.235
1961
Au
16
Si
8
-88.611
1962
Au
16
Si
8
-87.428
1963
Au
16
Si
8
-87.438
1964
Au
16
Si
8
-87.715
1965
Au
16
Si
8
-87.421
1966
Au
16
Si
8
-87.954
1967
Au
16
Si
8
-87.952
1968
Au
16
Si
8
-87.591
1969
Au
16
Si
8
-88.610
1970
Au
16
Si
8
-88.636
1971
Au
16
Si
8
-87.709
1972
Au
16
Si
8
-87.419
1973
Au
16
Si
8
-87.446
1974
Au
16
Si
8
-88.613
1975
Au
16
Si
8
-88.627
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