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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
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
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Dipole_val
ads_E
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
no_equ_1
no_equ_11
no_equ_12
no_equ_13
no_equ_14
no_equ_15
no_equ_16
no_equ_17
no_equ_20
no_equ_23
no_equ_24
no_equ_25
no_equ_27
no_equ_28
no_equ_3
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
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
no_equ_21
✕
ads_site
✕
Maximum stress
✕
no_equ_29
✕
Energy
✕
no_equ_30
✕
no_equ_22
✕
Username
✕
no_equ_19
✕
Mass
✕
no_equ_10
✕
no_equ_2
✕
no_equ_18
✕
no_equ_26
✕
1
-
f
0.009
-
-193.113
-
-
hecc
-
17285.869
ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567
-
-
2
-
f
0.008
-
-193.566
-
-
hecc
-
17285.869
ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501
ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415
ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761
-
3
-
f
0.008
-
-196.413
-
-
hecc
-
17285.869
ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045
ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180
-
-
4
ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928
f
0.008
-
-198.094
-
-
hecc
ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837
17285.869
ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067
ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335
-
5
-
f
0.007
-
-198.315
-
-
hecc
ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002
17285.869
ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156
ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002
-
6
-
f
0.009
-
-197.510
-
-
hecc
-
17285.869
ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909
-
-
7
-
f
0.009
-
-195.280
-
-
hecc
-
17285.869
ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637
-
-
8
ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005
f
0.009
ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005
-190.598
ratio:1.48,dipole:0.000,distance:10.057,ads_E:-0.005
ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005
hecc
ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005
17285.869
ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014
ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278
ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005
ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005
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