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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
Time since creation (age)
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
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_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_4
no_equ_5
no_equ_6
no_equ_9
Periodic boundary conditions (pbc)
plane_index
slab_E
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_29
✕
Maximum force
✕
no_equ_1
✕
no_equ_8
✕
no_equ_22
✕
distance
✕
no_equ_7
✕
1
-
0.009
ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
ratio:1.13,dipole:-3.714,distance:3.427,ads_E:-0.940
-
1.865
ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
2
-
0.010
ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046
ratio:1.13,dipole:-0.472991,distance:2.41168,ads_E:-1.3327
-
1.012
ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
3
-
0.005
ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781
ratio:1.130,dipole:0.870,distance:1.717,ads_E:-4.122
-
0.409
ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
4
-
0.010
ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
ratio:1.13,dipole:1.19768,distance:1.61969,ads_E:-4.67472
-
0.260
ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
5
-
0.005
ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
ratio:1.13,dipole:1.347,distance:1.752,ads_E:-2.917
-
0.399
ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
6
-
0.008
ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
ratio:1.130,dipole:1.922,distance:2.193,ads_E:-2.973
-
0.772
ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
7
-
0.006
ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
ratio:1.130,dipole:4.250,distance:2.711,ads_E:-2.537
-
1.238
ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
8
ratio:1.46,dipole:0.000,distance:9.786,ads_E:-0.005
0.007
ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500
ratio:1.04,dipole:-0.018,distance:4.088,ads_E:-0.017
ratio:1.32,dipole:0.002,distance:7.887,ads_E:-0.005
3.861
ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015
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