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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 126-150 out of 594
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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)
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
✕
Mass
✕
126
Au
72
Ar
14221.541
127
Au
45
H
8864.504
128
Au
45
He
8867.498
129
Au
45
Li
8870.436
130
Au
45
Be
8872.508
131
Au
45
B
8874.306
132
Au
45
C
8875.507
133
Au
45
N
8877.503
134
Au
45
O
8879.495
135
Au
45
F
8882.494
136
Au
45
Ne
8883.675
137
Au
45
Na
8886.485
138
Au
45
Mg
8887.801
139
AlAu
45
8890.477
140
Au
45
Si
8891.581
141
Au
45
P
8894.469
142
Au
45
S
8895.556
143
Au
45
Cl
8898.946
144
Au
45
Ar
8903.444
145
Au
45
H
8864.504
146
Au
45
He
8867.498
147
Au
45
Li
8870.436
148
Au
45
Be
8872.508
149
Au
45
B
8874.306
150
Au
45
C
8875.507
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