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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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Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
PBC
✕
101
Au
72
Na
-220.823
TTT
102
Au
72
Mg
-220.273
TTT
103
AlAu
72
-222.069
TTT
104
Au
72
Si
-223.274
TTT
105
Au
72
P
-223.458
TTT
106
Au
72
S
-223.028
TTT
107
Au
72
Cl
-221.679
TTT
108
Au
72
Ar
-218.551
TTT
109
Au
72
H
-221.776
TTT
110
Au
72
He
-218.530
TTT
111
Au
72
Li
-221.011
TTT
112
Au
72
Be
-220.240
TTT
113
Au
72
B
-221.920
TTT
114
Au
72
C
-222.605
TTT
115
Au
72
N
-222.623
TTT
116
Au
72
O
-222.603
TTT
117
Au
72
F
-222.249
TTT
118
Au
72
Ne
-218.546
TTT
119
Au
72
Na
-220.649
TTT
120
Au
72
Mg
-219.792
TTT
121
AlAu
72
-221.476
TTT
122
Au
72
Si
-222.175
TTT
123
Au
72
P
-222.119
TTT
124
Au
72
S
-221.946
TTT
125
Au
72
Cl
-221.439
TTT
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