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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 76-100 out of 594
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Dipole_val
ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Username
✕
Maximum force
✕
Energy
✕
Age
✕
76
hecc
0.009
-222.247
15M
77
hecc
0.006
-224.037
15M
78
hecc
0.007
-224.356
15M
79
hecc
0.009
-223.581
15M
80
hecc
0.010
-223.229
15M
81
hecc
0.009
-222.245
15M
82
hecc
0.007
-218.548
15M
83
hecc
0.004
-221.145
15M
84
hecc
0.005
-220.986
15M
85
hecc
0.006
-222.861
15M
86
hecc
0.009
-223.955
15M
87
hecc
0.007
-223.843
15M
88
hecc
0.009
-222.907
15M
89
hecc
0.010
-221.497
15M
90
hecc
0.006
-218.552
15M
91
hecc
0.008
-221.957
15M
92
hecc
0.009
-218.530
15M
93
hecc
0.009
-221.258
15M
94
hecc
0.006
-221.998
15M
95
hecc
0.007
-224.163
15M
96
hecc
0.009
-224.114
15M
97
hecc
0.010
-223.914
15M
98
hecc
0.010
-223.523
15M
99
hecc
0.009
-222.402
15M
100
hecc
0.007
-218.547
15M
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