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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
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 126-150 out of 594
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ads_E
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Total energy (energy)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
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25
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200
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ID
✕
atom_E
✕
Mass
✕
PBC
✕
Charge
✕
Dipole_val
✕
distance
✕
126
-0.025
17285.869
TTT
0.000
-0.163
3.566
127
-1.120
17285.869
TTT
0.000
-0.104
0.774
128
0.002
17285.869
TTT
0.000
-0.016
3.648
129
-0.299
17285.869
TTT
0.000
-3.630
1.967
130
-0.039
17285.869
TTT
0.000
-1.015
1.201
131
-0.349
17285.869
TTT
0.000
-0.111
0.511
132
-1.250
17285.869
TTT
0.000
-0.020
0.514
133
-3.120
17285.869
TTT
0.000
0.338
0.856
134
-1.530
17285.869
TTT
0.000
0.650
1.014
135
-0.424
17285.869
TTT
0.000
1.205
1.554
136
-0.013
17285.869
TTT
0.000
-0.009
3.625
137
-0.225
17285.869
TTT
0.000
-5.167
2.334
138
-0.004
17285.869
TTT
0.000
-3.300
1.893
139
-0.295
17285.869
TTT
0.000
-1.354
1.708
140
-0.830
17285.869
TTT
0.000
-0.515
1.527
141
-1.890
17285.869
TTT
0.000
-0.046
1.446
142
-0.945
17285.869
TTT
0.000
0.293
1.516
143
-0.243
17285.869
TTT
0.000
0.783
1.975
144
-0.025
17285.869
TTT
0.000
-0.073
3.751
145
-1.117
17285.869
TTT
0.000
-0.109
0.710
146
0.002
17285.869
TTT
0.000
-0.017
3.620
147
-0.299
17285.869
TTT
0.000
-3.625
1.971
148
-0.039
17285.869
TTT
0.000
-1.007
1.202
149
-0.349
17285.869
TTT
0.000
-0.087
0.625
150
-1.248
17285.869
TTT
0.000
0.084
0.681
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