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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 101-31 out of 31
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Dipole_val
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Maximum force (fmax)
Uniqe row ID (id)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
Formula
✕
distance
✕
Age
✕
ads_site
✕
atom_E
✕
str_E
✕
PBC
✕
Mass
✕
ads_E
✕
Au
72
Na
2.409
13M
1b
-0.225
-220.823
TTT
14204.583
-2.072
Au
72
Mg
1.938
13M
1b
-0.004
-220.273
TTT
14205.898
-1.742
AlAu
72
1.701
13M
1b
-0.295
-222.069
TTT
14208.575
-3.248
Au
72
Si
1.560
13M
1b
-0.830
-223.274
TTT
14209.678
-3.917
Au
72
P
1.549
13M
1b
-1.888
-223.458
TTT
14212.567
-3.043
Au
72
S
1.636
13M
1b
-0.945
-223.028
TTT
14213.653
-3.556
Au
72
Cl
1.936
13M
1b
-0.243
-221.679
TTT
14217.043
-2.909
Au
72
Ar
3.439
13M
1b
-0.025
-218.551
TTT
14221.541
0.002
Au
72
H
1.599
13M
0t
-1.117
-221.776
TTT
14182.601
-2.132
Au
72
He
3.610
13M
0t
0.002
-218.530
TTT
14185.596
-0.005
Au
72
Li
2.237
13M
0t
-0.299
-221.011
TTT
14188.533
-2.185
Au
72
Be
2.078
13M
0t
-0.039
-220.240
TTT
14190.605
-1.673
Au
72
B
1.927
13M
0t
-0.349
-221.920
TTT
14192.403
-3.045
Au
72
C
1.835
13M
0t
-1.248
-222.605
TTT
14193.604
-2.830
Au
72
N
1.836
13M
0t
-3.124
-222.623
TTT
14195.600
-0.972
Au
72
O
1.889
13M
0t
-1.533
-222.603
TTT
14197.592
-2.543
Au
72
F
2.038
13M
0t
-0.424
-222.249
TTT
14200.591
-3.298
Au
72
Ne
3.629
13M
0t
-0.013
-218.546
TTT
14201.773
-0.007
Au
72
Na
2.544
13M
0t
-0.225
-220.649
TTT
14204.583
-1.897
Au
72
Mg
2.384
13M
0t
-0.004
-219.792
TTT
14205.898
-1.261
AlAu
72
2.395
13M
0t
-0.295
-221.476
TTT
14208.575
-2.655
Au
72
Si
2.136
13M
0t
-0.830
-222.175
TTT
14209.678
-2.818
Au
72
P
2.139
13M
0t
-1.888
-222.119
TTT
14212.567
-1.704
Au
72
S
2.212
13M
0t
-0.945
-221.946
TTT
14213.653
-2.475
Au
72
Cl
2.331
13M
0t
-0.243
-221.439
TTT
14217.043
-2.669
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