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
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Number of atoms (natoms)
no_equ_1
no_equ_10
no_equ_11
no_equ_12
no_equ_13
no_equ_14
no_equ_16
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_29
no_equ_3
no_equ_30
no_equ_31
no_equ_4
no_equ_6
no_equ_7
no_equ_8
no_equ_9
Periodic boundary conditions (pbc)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
no_equ_15
✕
str_E
✕
no_equ_17
✕
no_equ_18
✕
Mass
✕
Age
✕
Energy
✕
no_equ_5
✕
no_equ_28
✕
Magnetic moment
✕
Volume
✕
1
Cu
54
Li
ratio:1.7,dipole:-2.867,distance:10.224,ads_E:-0.066
-193.113
-
-
3438.424
13M
-193.113
ratio:1.03,dipole:-2.924,distance:2.235,ads_E:-2.040
-
0.000
1730.483
2
BeCu
54
ratio:1.45,dipole:-0.0224294,distance:5.95106,ads_E:-0.00714774
-193.566
ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613
ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761
3440.496
13M
-193.566
ratio:1.03,dipole:-0.173906,distance:1.30562,ads_E:-2.87935
-
-0.000
1730.483
3
Cu
54
B
ratio:1.900,dipole:-0.558,distance:9.794,ads_E:-0.180
-196.413
ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007
-
3442.294
13M
-196.413
ratio:1.030,dipole:0.635,distance:0.668,ads_E:-5.579
-
0.000
1730.483
4
Cu
54
C
ratio:1.45,dipole:2.19263,distance:4.95146,ads_E:-0.182345
-198.094
ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025
ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335
3443.495
13M
-198.094
ratio:1.03,dipole:0.653681,distance:0.578516,ads_E:-6.33223
-
-0.000
1730.483
5
Cu
54
N
ratio:1.4,dipole:-0.095,distance:4.680,ads_E:-0.016
-198.315
ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004
ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002
3445.491
13M
-198.315
ratio:1.03,dipole:0.566,distance:0.701,ads_E:-4.655
-
-0.000
1730.483
6
Cu
54
O
ratio:1.900,dipole:6.642,distance:10.576,ads_E:-0.174
-197.510
-
-
3447.483
13M
-197.510
ratio:1.030,dipole:0.754,distance:1.104,ads_E:-5.283
-
0.000
1730.483
7
Cu
54
F
ratio:1.900,dipole:13.468,distance:11.427,ads_E:-0.666
-195.280
-
-
3450.482
13M
-195.280
ratio:1.030,dipole:1.159,distance:1.579,ads_E:-4.212
-
-0.000
1730.483
8
Cu
54
Ar
ratio:1.18,dipole:0.006,distance:5.987,ads_E:-0.007
-190.598
ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006
ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005
3471.432
13M
-190.598
ratio:0.98,dipole:-0.177,distance:3.274,ads_E:0.014
ratio:1.44,dipole:0.000,distance:9.515,ads_E:-0.005
-0.000
1730.483
«
1
»