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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
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)
Magnetic moment (magmom)
Number of atoms (natoms)
no_equ_1
no_equ_11
no_equ_12
no_equ_13
no_equ_15
no_equ_16
no_equ_17
no_equ_18
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_3
no_equ_30
no_equ_31
no_equ_5
no_equ_6
no_equ_7
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_4
✕
no_equ_19
✕
no_equ_29
✕
no_equ_14
✕
no_equ_8
✕
Maximum stress
✕
no_equ_2
✕
no_equ_10
✕
Mass
✕
1
ratio:1,dipole:-2.353,distance:1.877,ads_E:-2.141
-
-
ratio:1.5,dipole:-2.645,distance:7.839,ads_E:-0.084
ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940
0.009
ratio:0.93,dipole:-1.125,distance:1.042,ads_E:-1.567
ratio:1.17,dipole:-3.222,distance:3.904,ads_E:-0.582
17285.869
2
ratio:1,dipole:0.00345513,distance:0.973808,ads_E:-2.95616
-
-
ratio:1.4,dipole:-0.047443,distance:5.39803,ads_E:-0.0134448
ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327
0.008
ratio:0.93,dipole:0.340153,distance:0.19957,ads_E:-2.58415
ratio:1.2,dipole:-0.359907,distance:3.18592,ads_E:-0.372501
17285.869
3
ratio:1.000,dipole:0.557,distance:0.353,ads_E:-5.662
-
-
ratio:1.500,dipole:-0.465,distance:5.598,ads_E:-0.193
ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122
0.008
ratio:0.930,dipole:0.209,distance:-0.381,ads_E:-5.180
ratio:1.200,dipole:0.935,distance:2.451,ads_E:-2.045
17285.869
4
ratio:1,dipole:0.52283,distance:0.266163,ads_E:-6.42427
ratio:1.8,dipole:3.74248,distance:8.59558,ads_E:-0.0684837
-
ratio:1.4,dipole:2.63066,distance:4.43087,ads_E:-0.175371
ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472
0.008
ratio:0.93,dipole:0.104359,distance:-0.462661,ads_E:-5.77067
ratio:1.2,dipole:1.54212,distance:2.34852,ads_E:-2.29339
17285.869
5
ratio:1,dipole:0.368,distance:0.386,ads_E:-4.725
ratio:1.6,dipole:0.009,distance:6.693,ads_E:-0.002
-
ratio:1.36,dipole:-0.067,distance:4.254,ads_E:-0.030
ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917
0.007
ratio:0.93,dipole:-0.001,distance:-0.350,ads_E:-4.156
ratio:1.2,dipole:1.380,distance:2.488,ads_E:-0.433
17285.869
6
ratio:1.000,dipole:0.486,distance:0.778,ads_E:-5.406
-
-
ratio:1.550,dipole:3.996,distance:6.765,ads_E:-0.507
ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973
0.009
ratio:0.930,dipole:-0.058,distance:0.015,ads_E:-4.909
ratio:1.200,dipole:3.021,distance:2.955,ads_E:-0.945
17285.869
7
ratio:1.000,dipole:0.693,distance:1.239,ads_E:-4.335
-
-
ratio:1.600,dipole:10.431,distance:8.031,ads_E:-0.769
ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537
0.009
ratio:0.930,dipole:0.015,distance:0.447,ads_E:-3.637
ratio:1.250,dipole:6.761,distance:4.069,ads_E:-1.287
17285.869
8
ratio:0.96,dipole:-0.291,distance:3.002,ads_E:0.057
ratio:1.26,dipole:0.002,distance:7.073,ads_E:-0.005
ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005
ratio:1.16,dipole:0.006,distance:5.716,ads_E:-0.008
ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017
0.009
ratio:0.92,dipole:-0.596,distance:2.460,ads_E:0.278
ratio:1.08,dipole:0.005,distance:4.631,ads_E:-0.014
17285.869
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