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MATLAB-code
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 76-8 out of 8
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Dipole_val
ads_site
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
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)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Age
✕
Maximum force
✕
atom_E
✕
str_E
✕
ads_E
✕
76
Au
72
Be
13M
0.009
-0.039
-222.247
-3.681
77
Au
72
B
13M
0.006
-0.349
-224.037
-5.161
78
Au
72
C
13M
0.007
-1.248
-224.356
-4.581
79
Au
72
N
13M
0.009
-3.124
-223.581
-1.930
80
Au
72
O
13M
0.010
-1.533
-223.229
-3.169
81
Au
72
F
13M
0.009
-0.424
-222.245
-3.294
82
Au
72
Ne
13M
0.007
-0.013
-218.548
-0.009
83
Au
72
Na
13M
0.004
-0.225
-221.145
-2.393
84
Au
72
Mg
13M
0.005
-0.004
-220.986
-2.455
85
AlAu
72
13M
0.006
-0.295
-222.861
-4.039
86
Au
72
Si
13M
0.009
-0.830
-223.955
-4.598
87
Au
72
P
13M
0.007
-1.888
-223.843
-3.429
88
Au
72
S
13M
0.009
-0.945
-222.907
-3.435
89
Au
72
Cl
13M
0.010
-0.243
-221.497
-2.727
90
Au
72
Ar
13M
0.006
-0.025
-218.552
0.000
91
Au
72
H
13M
0.008
-1.117
-221.957
-2.313
92
Au
72
He
13M
0.009
0.002
-218.530
-0.005
93
Au
72
Li
13M
0.009
-0.299
-221.258
-2.432
94
Au
72
Be
13M
0.006
-0.039
-221.998
-3.432
95
Au
72
B
13M
0.007
-0.349
-224.163
-5.288
96
Au
72
C
13M
0.009
-1.248
-224.114
-4.339
97
Au
72
N
13M
0.010
-3.124
-223.914
-2.263
98
Au
72
O
13M
0.010
-1.533
-223.523
-3.463
99
Au
72
F
13M
0.009
-0.424
-222.402
-3.451
100
Au
72
Ne
13M
0.007
-0.013
-218.547
-0.007
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