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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 101-8 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
✕
PBC
✕
Mass
✕
distance
✕
101
Au
72
Na
TTT
14204.583
2.409
102
Au
72
Mg
TTT
14205.898
1.938
103
AlAu
72
TTT
14208.575
1.701
104
Au
72
Si
TTT
14209.678
1.560
105
Au
72
P
TTT
14212.567
1.549
106
Au
72
S
TTT
14213.653
1.636
107
Au
72
Cl
TTT
14217.043
1.936
108
Au
72
Ar
TTT
14221.541
3.439
109
Au
72
H
TTT
14182.601
1.599
110
Au
72
He
TTT
14185.596
3.610
111
Au
72
Li
TTT
14188.533
2.237
112
Au
72
Be
TTT
14190.605
2.078
113
Au
72
B
TTT
14192.403
1.927
114
Au
72
C
TTT
14193.604
1.835
115
Au
72
N
TTT
14195.600
1.836
116
Au
72
O
TTT
14197.592
1.889
117
Au
72
F
TTT
14200.591
2.038
118
Au
72
Ne
TTT
14201.773
3.629
119
Au
72
Na
TTT
14204.583
2.544
120
Au
72
Mg
TTT
14205.898
2.384
121
AlAu
72
TTT
14208.575
2.395
122
Au
72
Si
TTT
14209.678
2.136
123
Au
72
P
TTT
14212.567
2.139
124
Au
72
S
TTT
14213.653
2.212
125
Au
72
Cl
TTT
14217.043
2.331
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