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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 1-8 out of 8
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Number of atoms (natoms)
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
↓
ID
✕
Formula
✕
distance
✕
Mass
✕
PBC
✕
1
Au
54
H
0.464
10637.203
TTT
2
Au
54
He
3.597
10640.197
TTT
3
Au
54
Li
1.620
10643.135
TTT
4
Au
54
Be
0.461
10645.207
TTT
5
Au
54
B
0.094
10647.005
TTT
6
Au
54
C
0.055
10648.206
TTT
7
Au
54
N
0.748
10650.202
TTT
8
Au
54
O
0.843
10652.194
TTT
9
Au
54
F
1.259
10655.193
TTT
10
Au
54
Ne
3.424
10656.374
TTT
11
Au
54
Na
2.111
10659.184
TTT
12
Au
54
Mg
1.410
10660.500
TTT
13
AlAu
54
0.934
10663.176
TTT
14
Au
54
Si
0.866
10664.280
TTT
15
Au
54
P
1.150
10667.168
TTT
16
Au
54
S
1.251
10668.255
TTT
17
Au
54
Cl
1.721
10671.645
TTT
18
Au
54
Ar
3.651
10676.143
TTT
19
Au
54
H
0.885
10637.203
TTT
20
Au
54
He
3.568
10640.197
TTT
21
Au
54
Li
1.954
10643.135
TTT
22
Au
54
Be
1.213
10645.207
TTT
23
Au
54
B
0.861
10647.005
TTT
24
Au
54
C
1.062
10648.206
TTT
25
Au
54
N
1.146
10650.202
TTT
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