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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 76-100 out of 594
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last_column file
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
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
✕
Calculator
✕
Charge
✕
Mass
✕
distance
✕
PBC
✕
76
Au
72
Be
vasp
0.000
14190.605
0.376
TTT
77
Au
72
B
vasp
0.000
14192.403
0.004
TTT
78
Au
72
C
vasp
0.000
14193.604
-0.057
TTT
79
Au
72
N
vasp
0.000
14195.600
1.019
TTT
80
Au
72
O
vasp
0.000
14197.592
1.128
TTT
81
Au
72
F
vasp
0.000
14200.591
1.287
TTT
82
Au
72
Ne
vasp
0.000
14201.773
3.219
TTT
83
Au
72
Na
vasp
0.000
14204.583
1.783
TTT
84
Au
72
Mg
vasp
0.000
14205.898
1.048
TTT
85
AlAu
72
vasp
0.000
14208.575
0.555
TTT
86
Au
72
Si
vasp
0.000
14209.678
0.496
TTT
87
Au
72
P
vasp
0.000
14212.567
0.638
TTT
88
Au
72
S
vasp
0.000
14213.653
1.456
TTT
89
Au
72
Cl
vasp
0.000
14217.043
1.702
TTT
90
Au
72
Ar
vasp
0.000
14221.541
3.199
TTT
91
Au
72
H
vasp
0.000
14182.601
1.011
TTT
92
Au
72
He
vasp
0.000
14185.596
3.531
TTT
93
Au
72
Li
vasp
0.000
14188.533
2.014
TTT
94
Au
72
Be
vasp
0.000
14190.605
0.794
TTT
95
Au
72
B
vasp
0.000
14192.403
-1.286
TTT
96
Au
72
C
vasp
0.000
14193.604
0.883
TTT
97
Au
72
N
vasp
0.000
14195.600
1.085
TTT
98
Au
72
O
vasp
0.000
14197.592
1.199
TTT
99
Au
72
F
vasp
0.000
14200.591
1.545
TTT
100
Au
72
Ne
vasp
0.000
14201.773
3.558
TTT
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