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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
ads_site
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_10
no_equ_11
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_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_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
✕
no_equ_21
✕
no_equ_12
✕
no_equ_20
✕
Mass
✕
no_equ_6
✕
no_equ_7
✕
Energy
✕
no_equ_1
✕
slab_E
✕
Age
✕
1
-
ratio:1.3,dipole:-2.555,distance:5.454,ads_E:-0.165
-
17285.869
ratio:1.06,dipole:-3.520,distance:2.592,ads_E:-1.776
ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
-193.113
ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
-190.592
15M
2
-
ratio:1.3,dipole:-0.18803,distance:4.29197,ads_E:-0.0630632
-
17285.869
ratio:1.06,dipole:-0.280091,distance:1.63744,ads_E:-2.62506
ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
-193.566
ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046
-190.592
15M
3
-
ratio:1.350,dipole:-0.748,distance:4.025,ads_E:-0.303
-
17285.869
ratio:1.060,dipole:0.683,distance:0.983,ads_E:-5.361
ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
-196.413
ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781
-190.592
15M
4
ratio:2.2,dipole:7.59718,distance:12.7603,ads_E:-0.0579928
ratio:1.3,dipole:2.30687,distance:3.38969,ads_E:-0.486531
ratio:2.1,dipole:5.51535,distance:11.7191,ads_E:-0.0591715
17285.869
ratio:1.06,dipole:0.76872,distance:0.890869,ads_E:-6.06915
ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
-198.094
ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
-190.592
15M
5
-
ratio:1.3,dipole:0.575,distance:3.539,ads_E:-0.068
-
17285.869
ratio:1.06,dipole:0.760,distance:1.016,ads_E:-4.404
ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
-198.315
ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
-190.592
15M
6
-
ratio:1.310,dipole:3.768,distance:4.152,ads_E:-0.372
-
17285.869
ratio:1.060,dipole:1.037,distance:1.431,ads_E:-4.883
ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
-197.510
ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
-190.592
15M
7
-
ratio:1.450,dipole:8.949,distance:6.333,ads_E:-0.889
-
17285.869
ratio:1.060,dipole:1.787,distance:1.918,ads_E:-3.859
ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
-195.280
ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
-190.592
15M
8
ratio:1.3,dipole:0.002,distance:7.615,ads_E:-0.005
ratio:1.12,dipole:0.009,distance:5.173,ads_E:-0.010
ratio:1.28,dipole:0.001,distance:7.344,ads_E:-0.005
17285.869
ratio:1,dipole:-0.100,distance:3.545,ads_E:-0.007
ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015
-190.598
ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500
-190.592
15M
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