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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 51-31 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
54
P
2.068
13M
0t
-1.888
-168.614
TTT
10667.168
-1.663
Au
54
S
2.223
13M
0t
-0.945
-168.287
TTT
10668.255
-2.279
Au
54
Cl
2.348
13M
0t
-0.243
-167.708
TTT
10671.645
-2.402
Au
54
Ar
3.732
13M
0t
-0.025
-165.092
TTT
10676.143
-0.003
Au
72
H
0.550
13M
2f
-1.117
-221.327
TTT
14182.601
-1.683
Au
72
He
3.257
13M
2f
0.002
-218.530
TTT
14185.596
-0.005
Au
72
Li
1.239
13M
2f
-0.299
-221.779
TTT
14188.533
-2.954
Au
72
Be
0.506
13M
2f
-0.039
-222.351
TTT
14190.605
-3.785
Au
72
B
0.212
13M
2f
-0.349
-223.965
TTT
14192.403
-5.089
Au
72
C
0.153
13M
2f
-1.248
-224.158
TTT
14193.604
-4.383
Au
72
N
0.283
13M
2f
-3.124
-223.660
TTT
14195.600
-2.009
Au
72
O
0.490
13M
2f
-1.533
-223.013
TTT
14197.592
-2.954
Au
72
F
1.058
13M
2f
-0.424
-221.958
TTT
14200.591
-3.008
Au
72
Ne
3.091
13M
2f
-0.013
-218.548
TTT
14201.773
-0.008
Au
72
Na
1.723
13M
2f
-0.225
-221.255
TTT
14204.583
-2.503
Au
72
Mg
1.112
13M
2f
-0.004
-221.237
TTT
14205.898
-2.706
AlAu
72
0.784
13M
2f
-0.295
-223.165
TTT
14208.575
-4.343
Au
72
Si
0.676
13M
2f
-0.830
-224.334
TTT
14209.678
-4.977
Au
72
P
0.689
13M
2f
-1.888
-224.246
TTT
14212.567
-3.831
Au
72
S
0.863
13M
2f
-0.945
-222.981
TTT
14213.653
-3.509
Au
72
Cl
1.609
13M
2f
-0.243
-221.174
TTT
14217.043
-2.405
Au
72
Ar
3.253
13M
2f
-0.025
-218.555
TTT
14221.541
-0.002
Au
72
H
0.625
13M
3b
-1.117
-221.601
TTT
14182.601
-1.957
Au
72
He
3.259
13M
3b
0.002
-218.530
TTT
14185.596
-0.005
Au
72
Li
1.284
13M
3b
-0.299
-221.672
TTT
14188.533
-2.846
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