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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)
distance
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
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_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_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
✕
Mass
✕
no_equ_1
✕
no_equ_7
✕
1
-190.592
17285.869
ratio:0.9,dipole:-0.645,distance:0.684,ads_E:-1.046
ratio:1.1,dipole:-4.039,distance:3.069,ads_E:-1.290
2
-190.592
17285.869
ratio:0.9,dipole:0.302883,distance:-0.132247,ads_E:-2.36046
ratio:1.1,dipole:-0.434967,distance:2.07986,ads_E:-1.97799
3
-190.592
17285.869
ratio:0.900,dipole:-0.012,distance:-0.696,ads_E:-4.781
ratio:1.100,dipole:0.778,distance:1.402,ads_E:-4.794
4
-190.592
17285.869
ratio:0.9,dipole:-0.0331232,distance:-0.775014,ads_E:-5.11493
ratio:1.1,dipole:1.00519,distance:1.30734,ads_E:-5.4061
5
-190.592
17285.869
ratio:0.9,dipole:-0.149,distance:-0.666,ads_E:-3.448
ratio:1.1,dipole:1.088,distance:1.437,ads_E:-3.705
6
-190.592
17285.869
ratio:0.900,dipole:-0.175,distance:-0.311,ads_E:-4.372
ratio:1.100,dipole:1.502,distance:1.866,ads_E:-3.941
7
-190.592
17285.869
ratio:0.900,dipole:-0.137,distance:0.107,ads_E:-3.084
ratio:1.100,dipole:3.086,distance:2.371,ads_E:-3.138
8
-190.592
17285.869
ratio:0.9,dipole:-0.757,distance:2.324,ads_E:0.500
ratio:1.02,dipole:-0.049,distance:3.817,ads_E:-0.015
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