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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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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)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
PBC
✕
Dipole_val
✕
slab_E
✕
Magnetic moment
✕
101
TTT
-6.067
-218.527
-0.000
102
TTT
-3.492
-218.527
0.000
103
TTT
-1.522
-218.527
-0.000
104
TTT
-0.561
-218.527
-0.000
105
TTT
0.405
-218.527
-0.003
106
TTT
1.306
-218.527
-0.000
107
TTT
1.286
-218.527
-0.000
108
TTT
-0.163
-218.527
-0.000
109
TTT
0.312
-218.527
0.000
110
TTT
-0.024
-218.527
0.000
111
TTT
-5.675
-218.527
-0.000
112
TTT
-1.886
-218.527
-0.004
113
TTT
0.023
-218.527
0.000
114
TTT
0.775
-218.527
0.001
115
TTT
1.821
-218.527
0.000
116
TTT
2.735
-218.527
-0.000
117
TTT
2.894
-218.527
0.000
118
TTT
-0.020
-218.527
-0.000
119
TTT
-6.877
-218.527
-0.000
120
TTT
-3.881
-218.527
0.000
121
TTT
-2.381
-218.527
0.000
122
TTT
-1.395
-218.527
-0.000
123
TTT
0.382
-218.527
0.000
124
TTT
2.053
-218.527
-0.000
125
TTT
2.575
-218.527
-0.000
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