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MATLAB-code
ASE database
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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
gap
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
symmetry_op_number
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-25 out of 31
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ASE-calculator name (calculator)
Total energy (energy)
Chemical formula (formula)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
symmetry_op_number
Rows: 25
10
25
50
100
200
Username
✕
Maximum force
✕
Volume
✕
Charge
✕
gap
✕
Age
✕
Mass
✕
hecc
0.008
8000.000
0.000
1.145
6y
17285.869
hecc
0.009
8000.000
0.000
1.353
6y
17285.869
hecc
0.008
8000.000
0.000
1.109
6y
17285.869
hecc
0.009
8000.000
0.000
1.464
6y
17285.869
hecc
0.008
8000.000
0.000
1.122
6y
17285.869
hecc
0.009
8000.000
0.000
0.962
6y
17285.869
hecc
0.009
8000.000
0.000
0.903
6y
17285.869
hecc
0.009
8000.000
0.000
0.973
6y
17285.869
hecc
0.008
8000.000
0.000
0.863
6y
17285.869
hecc
0.009
8000.000
0.000
0.962
6y
17285.869
hecc
0.010
8000.000
0.000
0.744
6y
17285.869
hecc
0.009
8000.000
0.000
0.697
6y
17285.869
hecc
0.009
8000.000
0.000
0.848
6y
17285.869
hecc
0.009
8000.000
0.000
0.875
6y
17285.869
hecc
0.008
8000.000
0.000
0.602
6y
17285.869
hecc
0.007
8000.000
0.000
0.877
6y
17285.869
hecc
0.009
8000.000
0.000
1.030
6y
17285.869
hecc
0.009
8000.000
0.000
0.751
6y
17285.869
hecc
0.007
8000.000
0.000
0.739
6y
17285.869
hecc
0.007
8000.000
0.000
0.634
6y
17285.869
hecc
0.009
8000.000
0.000
0.749
6y
17285.869
hecc
0.008
8000.000
0.000
0.695
6y
17285.869
hecc
0.008
8000.000
0.000
0.587
6y
17285.869
hecc
0.008
8000.000
0.000
0.925
6y
17285.869
hecc
0.009
8000.000
0.000
0.610
6y
17285.869
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