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MATLAB-code
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
last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
distance
Maximum force (fmax)
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
✕
Calculator
✕
Energy
✕
76
vasp
-222.247
77
vasp
-224.037
78
vasp
-224.356
79
vasp
-223.581
80
vasp
-223.229
81
vasp
-222.245
82
vasp
-218.548
83
vasp
-221.145
84
vasp
-220.986
85
vasp
-222.861
86
vasp
-223.955
87
vasp
-223.843
88
vasp
-222.907
89
vasp
-221.497
90
vasp
-218.552
91
vasp
-221.957
92
vasp
-218.530
93
vasp
-221.258
94
vasp
-221.998
95
vasp
-224.163
96
vasp
-224.114
97
vasp
-223.914
98
vasp
-223.523
99
vasp
-222.402
100
vasp
-218.547
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