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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 76-100 out of 594
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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
✕
Charge
✕
PBC
✕
Number of atoms
✕
str_E
✕
distance
✕
76
Au
72
Be
0.000
TTT
73
-222.247
0.376
77
Au
72
B
0.000
TTT
73
-224.037
0.004
78
Au
72
C
0.000
TTT
73
-224.356
-0.057
79
Au
72
N
0.000
TTT
73
-223.581
1.019
80
Au
72
O
0.000
TTT
73
-223.229
1.128
81
Au
72
F
0.000
TTT
73
-222.245
1.287
82
Au
72
Ne
0.000
TTT
73
-218.548
3.219
83
Au
72
Na
0.000
TTT
73
-221.145
1.783
84
Au
72
Mg
0.000
TTT
73
-220.986
1.048
85
AlAu
72
0.000
TTT
73
-222.861
0.555
86
Au
72
Si
0.000
TTT
73
-223.955
0.496
87
Au
72
P
0.000
TTT
73
-223.843
0.638
88
Au
72
S
0.000
TTT
73
-222.907
1.456
89
Au
72
Cl
0.000
TTT
73
-221.497
1.702
90
Au
72
Ar
0.000
TTT
73
-218.552
3.199
91
Au
72
H
0.000
TTT
73
-221.957
1.011
92
Au
72
He
0.000
TTT
73
-218.530
3.531
93
Au
72
Li
0.000
TTT
73
-221.258
2.014
94
Au
72
Be
0.000
TTT
73
-221.998
0.794
95
Au
72
B
0.000
TTT
73
-224.163
-1.286
96
Au
72
C
0.000
TTT
73
-224.114
0.883
97
Au
72
N
0.000
TTT
73
-223.914
1.085
98
Au
72
O
0.000
TTT
73
-223.523
1.199
99
Au
72
F
0.000
TTT
73
-222.402
1.545
100
Au
72
Ne
0.000
TTT
73
-218.547
3.558
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