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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 126-8 out of 8
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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)
Sum of atomic masses in unit cell (mass)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Username
✕
Number of atoms
✕
Dipole_val
✕
distance
✕
str_E
✕
126
Au
72
Ar
hecc
73
-0.163
3.566
-218.555
127
Au
45
H
hecc
46
-0.104
0.774
-141.912
128
Au
45
He
hecc
46
-0.016
3.648
-138.731
129
Au
45
Li
hecc
46
-3.630
1.967
-141.636
130
Au
45
Be
hecc
46
-1.015
1.201
-141.723
131
Au
45
B
hecc
46
-0.111
0.511
-143.780
132
Au
45
C
hecc
46
-0.020
0.514
-144.527
133
Au
45
N
hecc
46
0.338
0.856
-144.187
134
Au
45
O
hecc
46
0.650
1.014
-143.540
135
Au
45
F
hecc
46
1.205
1.554
-142.249
136
Au
45
Ne
hecc
46
-0.009
3.625
-138.747
137
Au
45
Na
hecc
46
-5.167
2.334
-141.146
138
Au
45
Mg
hecc
46
-3.300
1.893
-140.579
139
AlAu
45
hecc
46
-1.354
1.708
-142.301
140
Au
45
Si
hecc
46
-0.515
1.527
-143.667
141
Au
45
P
hecc
46
-0.046
1.446
-143.967
142
Au
45
S
hecc
46
0.293
1.516
-143.196
143
Au
45
Cl
hecc
46
0.783
1.975
-141.422
144
Au
45
Ar
hecc
46
-0.073
3.751
-138.753
145
Au
45
H
hecc
46
-0.109
0.710
-141.936
146
Au
45
He
hecc
46
-0.017
3.620
-138.730
147
Au
45
Li
hecc
46
-3.625
1.971
-141.640
148
Au
45
Be
hecc
46
-1.007
1.202
-141.741
149
Au
45
B
hecc
46
-0.087
0.625
-143.821
150
Au
45
C
hecc
46
0.084
0.681
-144.626
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