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MATLAB-code
ASE database
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C_rate
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
mean_energy
natoms
Number of atoms
pbc
Periodic boundary conditions
smax
Maximum stress on unit cell
eV/Ang
3
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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VASP file
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C_rate
Time since creation (age)
Chemical formula (formula)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
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ID
✕
Charge
✕
Maximum force
✕
Energy
✕
Maximum stress
✕
Calculator
✕
1
0.000
0.009
-140.733
0.000
vasp
2
0.000
0.002
-140.331
0.000
vasp
3
0.000
0.009
-141.927
0.000
vasp
4
0.000
0.005
-140.519
0.000
vasp
5
0.000
0.004
-138.203
0.000
vasp
6
0.000
0.013
-135.212
0.000
vasp
7
0.000
0.007
-136.832
0.000
vasp
8
0.000
0.004
-137.891
0.000
vasp
9
0.000
0.006
-136.002
0.000
vasp
10
0.000
0.004
-137.940
0.000
vasp
11
0.000
0.007
-136.562
0.000
vasp
12
0.000
0.008
-135.205
0.001
vasp
13
0.000
0.007
-139.298
0.000
vasp
14
0.000
0.007
-136.011
0.000
vasp
15
0.000
0.009
-137.209
0.000
vasp
16
0.000
0.006
-138.603
0.000
vasp
17
0.000
0.009
-135.830
0.000
vasp
18
0.000
0.008
-138.334
0.000
vasp
19
0.000
0.008
-138.695
0.000
vasp
20
0.000
0.008
-140.744
0.001
vasp
21
0.000
0.008
-138.331
0.000
vasp
22
0.000
0.009
-136.400
0.000
vasp
23
0.000
0.009
-131.297
0.000
vasp
24
0.000
0.007
-133.253
0.000
vasp
25
0.000
0.005
-136.205
0.000
vasp
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