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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_site
ASE-calculator name (calculator)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
no_equ_1
no_equ_11
no_equ_13
no_equ_14
no_equ_15
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_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
Periodic boundary conditions (pbc)
plane_index
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
slab_E
✕
Charge
✕
Age
✕
no_equ_17
✕
no_equ_10
✕
ads_E
✕
Mass
✕
atom_E
✕
no_equ_25
✕
no_equ_18
✕
no_equ_12
✕
no_equ_26
✕
1
-190.592
0.000
13M
-
ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
-2.222
17285.869
-0.299
-
-
ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
-
2
-190.592
0.000
13M
ratio:1.55,dipole:-0.00631543,distance:7.10066,ads_E:-0.00261613
ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501
-2.934
17285.869
-0.039
-
ratio:1.6,dipole:-0.00466727,distance:7.61014,ads_E:-0.0017761
ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632
-
3
-190.592
0.000
13M
ratio:2.100,dipole:-0.833,distance:11.891,ads_E:-0.007
ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045
-5.472
17285.869
-0.349
-
-
ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303
-
4
-190.592
0.000
13M
ratio:1.55,dipole:3.07149,distance:5.99264,ads_E:-0.095025
ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
-6.254
17285.869
-1.248
-
ratio:1.6,dipole:3.20521,distance:6.61329,ads_E:-0.0862335
ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
-
5
-190.592
0.000
13M
ratio:1.5,dipole:0.030,distance:5.736,ads_E:-0.004
ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
-4.599
17285.869
-3.124
-
ratio:1.55,dipole:0.009,distance:6.168,ads_E:-0.002
ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
-
6
-190.592
0.000
13M
-
ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
-5.385
17285.869
-1.533
-
-
ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
-
7
-190.592
0.000
13M
-
ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
-4.264
17285.869
-0.424
-
-
ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
-
8
-190.592
0.000
13M
ratio:1.22,dipole:0.004,distance:6.530,ads_E:-0.006
ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014
0.020
17285.869
-0.025
ratio:1.38,dipole:0.000,distance:8.701,ads_E:-0.005
ratio:1.24,dipole:0.002,distance:6.801,ads_E:-0.005
ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010
ratio:1.4,dipole:0.000,distance:8.972,ads_E:-0.005
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