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ASE database
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Dipole_val
ads_E
ads_site
age
Time since creation
atom_E
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
distance
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
plane_index
slab_E
smax
Maximum stress on unit cell
eV/Ang
3
str_E
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 76-100 out of 594
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VASP file
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Dipole_val
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
ads_E
✕
Maximum force
✕
Calculator
✕
76
-3.681
0.009
vasp
77
-5.161
0.006
vasp
78
-4.581
0.007
vasp
79
-1.930
0.009
vasp
80
-3.169
0.010
vasp
81
-3.294
0.009
vasp
82
-0.009
0.007
vasp
83
-2.393
0.004
vasp
84
-2.455
0.005
vasp
85
-4.039
0.006
vasp
86
-4.598
0.009
vasp
87
-3.429
0.007
vasp
88
-3.435
0.009
vasp
89
-2.727
0.010
vasp
90
0.000
0.006
vasp
91
-2.313
0.008
vasp
92
-0.005
0.009
vasp
93
-2.432
0.009
vasp
94
-3.432
0.006
vasp
95
-5.288
0.007
vasp
96
-4.339
0.009
vasp
97
-2.263
0.010
vasp
98
-3.463
0.010
vasp
99
-3.451
0.009
vasp
100
-0.007
0.007
vasp
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