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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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ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
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)
Rows: 25
10
25
50
100
200
↓
ID
✕
slab_E
✕
str_E
✕
Dipole_val
✕
Volume
✕
Energy
✕
76
-218.527
-222.247
-0.299
3649.858
-222.247
77
-218.527
-224.037
0.021
3649.858
-224.037
78
-218.527
-224.356
0.079
3649.858
-224.356
79
-218.527
-223.581
0.957
3649.858
-223.581
80
-218.527
-223.229
1.357
3649.858
-223.229
81
-218.527
-222.245
1.379
3649.858
-222.245
82
-218.527
-218.548
-0.009
3649.858
-218.548
83
-218.527
-221.145
-3.991
3649.858
-221.145
84
-218.527
-220.986
-2.085
3649.858
-220.986
85
-218.527
-222.861
-0.667
3649.858
-222.861
86
-218.527
-223.955
-0.217
3649.858
-223.955
87
-218.527
-223.843
-0.015
3649.858
-223.843
88
-218.527
-222.907
0.997
3649.858
-222.907
89
-218.527
-221.497
1.110
3649.858
-221.497
90
-218.527
-218.552
-0.110
3649.858
-218.552
91
-218.527
-221.957
0.080
3649.858
-221.957
92
-218.527
-218.530
-0.023
3649.858
-218.530
93
-218.527
-221.258
-4.421
3649.858
-221.258
94
-218.527
-221.998
-1.284
3649.858
-221.998
95
-218.527
-224.163
-0.273
3649.858
-224.163
96
-218.527
-224.114
0.571
3649.858
-224.114
97
-218.527
-223.914
1.173
3649.858
-223.914
98
-218.527
-223.523
1.637
3649.858
-223.523
99
-218.527
-222.402
1.741
3649.858
-222.402
100
-218.527
-218.547
-0.015
3649.858
-218.547
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