Home
SAGAR
Database
MATLAB-code
ASE database
Help with constructing advanced search queries ...
Toggle list of keys ...
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
no_equ_1
no_equ_10
no_equ_11
no_equ_12
no_equ_13
no_equ_14
no_equ_15
no_equ_16
no_equ_17
no_equ_18
no_equ_19
no_equ_2
no_equ_20
no_equ_21
no_equ_22
no_equ_23
no_equ_24
no_equ_25
no_equ_26
no_equ_27
no_equ_28
no_equ_29
no_equ_3
no_equ_30
no_equ_31
no_equ_4
no_equ_5
no_equ_6
no_equ_7
no_equ_8
no_equ_9
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 1-8 out of 8
Download
Database file
JSON file
VASP file
last_column file
Convex Diagram
Add Column
Dipole_val
ads_E
ads_site
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Number of atoms (natoms)
no_equ_1
no_equ_10
no_equ_11
no_equ_12
no_equ_13
no_equ_14
no_equ_15
no_equ_16
no_equ_17
no_equ_18
no_equ_19
no_equ_2
no_equ_20
no_equ_21
no_equ_24
no_equ_25
no_equ_26
no_equ_27
no_equ_28
no_equ_29
no_equ_30
no_equ_31
no_equ_4
no_equ_5
no_equ_6
no_equ_7
no_equ_8
no_equ_9
Periodic boundary conditions (pbc)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
no_equ_23
✕
no_equ_22
✕
no_equ_3
✕
Magnetic moment
✕
Mass
✕
Maximum stress
✕
1
-
-
ratio:0.96,dipole:-1.624,distance:1.400,ads_E:-1.949
0.000
17285.869
0.009
2
-
-
ratio:0.96,dipole:0.234375,distance:0.531386,ads_E:-2.83237
-0.000
17285.869
0.008
3
-
-
ratio:0.960,dipole:0.398,distance:-0.066,ads_E:-5.490
0.000
17285.869
0.008
4
-
-
ratio:0.96,dipole:0.291413,distance:-0.150308,ads_E:-6.20762
-0.000
17285.869
0.008
5
-
-
ratio:0.96,dipole:0.160,distance:-0.035,ads_E:-4.570
-0.000
17285.869
0.007
6
-
-
ratio:0.960,dipole:0.131,distance:0.342,ads_E:-5.226
0.000
17285.869
0.009
7
-
-
ratio:0.960,dipole:0.260,distance:0.787,ads_E:-4.090
-0.000
17285.869
0.009
8
ratio:1.34,dipole:0.001,distance:8.158,ads_E:-0.005
ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005
ratio:0.94,dipole:-0.431,distance:2.731,ads_E:0.139
-0.000
17285.869
0.009
«
1
»