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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 101-125 out of 594
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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
slab_E
✕
str_E
✕
Dipole_val
✕
101
-218.527
-220.823
-6.067
102
-218.527
-220.273
-3.492
103
-218.527
-222.069
-1.522
104
-218.527
-223.274
-0.561
105
-218.527
-223.458
0.405
106
-218.527
-223.028
1.306
107
-218.527
-221.679
1.286
108
-218.527
-218.551
-0.163
109
-218.527
-221.776
0.312
110
-218.527
-218.530
-0.024
111
-218.527
-221.011
-5.675
112
-218.527
-220.240
-1.886
113
-218.527
-221.920
0.023
114
-218.527
-222.605
0.775
115
-218.527
-222.623
1.821
116
-218.527
-222.603
2.735
117
-218.527
-222.249
2.894
118
-218.527
-218.546
-0.020
119
-218.527
-220.649
-6.877
120
-218.527
-219.792
-3.881
121
-218.527
-221.476
-2.381
122
-218.527
-222.175
-1.395
123
-218.527
-222.119
0.382
124
-218.527
-221.946
2.053
125
-218.527
-221.439
2.575
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