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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)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
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
↓
ID
✕
Formula
✕
Number of atoms
✕
Mass
✕
1
Au
54
H
55
10637.203
2
Au
54
He
55
10640.197
3
Au
54
Li
55
10643.135
4
Au
54
Be
55
10645.207
5
Au
54
B
55
10647.005
6
Au
54
C
55
10648.206
7
Au
54
N
55
10650.202
8
Au
54
O
55
10652.194
9
Au
54
F
55
10655.193
10
Au
54
Ne
55
10656.374
11
Au
54
Na
55
10659.184
12
Au
54
Mg
55
10660.500
13
AlAu
54
55
10663.176
14
Au
54
Si
55
10664.280
15
Au
54
P
55
10667.168
16
Au
54
S
55
10668.255
17
Au
54
Cl
55
10671.645
18
Au
54
Ar
55
10676.143
19
Au
54
H
55
10637.203
20
Au
54
He
55
10640.197
21
Au
54
Li
55
10643.135
22
Au
54
Be
55
10645.207
23
Au
54
B
55
10647.005
24
Au
54
C
55
10648.206
25
Au
54
N
55
10650.202
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