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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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Dipole_val
ads_E
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
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
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Volume
✕
slab_E
✕
ads_site
✕
distance
✕
Age
✕
76
3649.858
-218.527
3b
0.376
15M
77
3649.858
-218.527
3b
0.004
15M
78
3649.858
-218.527
3b
-0.057
15M
79
3649.858
-218.527
3b
1.019
15M
80
3649.858
-218.527
3b
1.128
15M
81
3649.858
-218.527
3b
1.287
15M
82
3649.858
-218.527
3b
3.219
15M
83
3649.858
-218.527
3b
1.783
15M
84
3649.858
-218.527
3b
1.048
15M
85
3649.858
-218.527
3b
0.555
15M
86
3649.858
-218.527
3b
0.496
15M
87
3649.858
-218.527
3b
0.638
15M
88
3649.858
-218.527
3b
1.456
15M
89
3649.858
-218.527
3b
1.702
15M
90
3649.858
-218.527
3b
3.199
15M
91
3649.858
-218.527
1b
1.011
15M
92
3649.858
-218.527
1b
3.531
15M
93
3649.858
-218.527
1b
2.014
15M
94
3649.858
-218.527
1b
0.794
15M
95
3649.858
-218.527
1b
-1.286
15M
96
3649.858
-218.527
1b
0.883
15M
97
3649.858
-218.527
1b
1.085
15M
98
3649.858
-218.527
1b
1.199
15M
99
3649.858
-218.527
1b
1.545
15M
100
3649.858
-218.527
1b
3.558
15M
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