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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 126-8 out of 8
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Dipole_val
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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
✕
ads_E
✕
Age
✕
atom_E
✕
126
Au
72
Ar
-0.003
15M
-0.025
127
Au
45
H
-2.108
15M
-1.120
128
Au
45
He
-0.048
15M
0.002
129
Au
45
Li
-2.653
15M
-0.299
130
Au
45
Be
-2.999
15M
-0.039
131
Au
45
B
-4.746
15M
-0.349
132
Au
45
C
-4.592
15M
-1.250
133
Au
45
N
-2.382
15M
-3.120
134
Au
45
O
-3.325
15M
-1.530
135
Au
45
F
-3.141
15M
-0.424
136
Au
45
Ne
-0.050
15M
-0.013
137
Au
45
Na
-2.236
15M
-0.225
138
Au
45
Mg
-1.890
15M
-0.004
139
AlAu
45
-3.321
15M
-0.295
140
Au
45
Si
-4.153
15M
-0.830
141
Au
45
P
-3.392
15M
-1.890
142
Au
45
S
-3.566
15M
-0.945
143
Au
45
Cl
-2.495
15M
-0.243
144
Au
45
Ar
-0.043
15M
-0.025
145
Au
45
H
-2.134
15M
-1.117
146
Au
45
He
-0.048
15M
0.002
147
Au
45
Li
-2.656
15M
-0.299
148
Au
45
Be
-3.017
15M
-0.039
149
Au
45
B
-4.788
15M
-0.349
150
Au
45
C
-4.694
15M
-1.248
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