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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_E
ads_site
Time since creation (age)
atom_E
Net charge in unit cell (charge)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Rows: 25
10
25
50
100
200
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ID
✕
Energy
✕
Volume
✕
Calculator
✕
Mass
✕
distance
✕
76
-222.247
3649.858
vasp
17285.869
0.376
77
-224.037
3649.858
vasp
17285.869
0.004
78
-224.356
3649.858
vasp
17285.869
-0.057
79
-223.581
3649.858
vasp
17285.869
1.019
80
-223.229
3649.858
vasp
17285.869
1.128
81
-222.245
3649.858
vasp
17285.869
1.287
82
-218.548
3649.858
vasp
17285.869
3.219
83
-221.145
3649.858
vasp
17285.869
1.783
84
-220.986
3649.858
vasp
17285.869
1.048
85
-222.861
3649.858
vasp
17285.869
0.555
86
-223.955
3649.858
vasp
17285.869
0.496
87
-223.843
3649.858
vasp
17285.869
0.638
88
-222.907
3649.858
vasp
17285.869
1.456
89
-221.497
3649.858
vasp
17285.869
1.702
90
-218.552
3649.858
vasp
17285.869
3.199
91
-221.957
3649.858
vasp
17285.869
1.011
92
-218.530
3649.858
vasp
17285.869
3.531
93
-221.258
3649.858
vasp
17285.869
2.014
94
-221.998
3649.858
vasp
17285.869
0.794
95
-224.163
3649.858
vasp
17285.869
-1.286
96
-224.114
3649.858
vasp
17285.869
0.883
97
-223.914
3649.858
vasp
17285.869
1.085
98
-223.523
3649.858
vasp
17285.869
1.199
99
-222.402
3649.858
vasp
17285.869
1.545
100
-218.547
3649.858
vasp
17285.869
3.558
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