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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 76-100 out of 594
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Dipole_val
ads_site
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Total energy (energy)
Chemical formula (formula)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
Number of atoms (natoms)
plane_index
slab_E
str_E
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
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ID
✕
PBC
✕
ads_E
✕
Maximum stress
✕
atom_E
✕
Maximum force
✕
76
TTT
-3.681
0.013
-0.039
0.009
77
TTT
-5.161
0.012
-0.349
0.006
78
TTT
-4.581
0.011
-1.248
0.007
79
TTT
-1.930
0.012
-3.124
0.009
80
TTT
-3.169
0.012
-1.533
0.010
81
TTT
-3.294
0.012
-0.424
0.009
82
TTT
-0.009
0.013
-0.013
0.007
83
TTT
-2.393
0.014
-0.225
0.004
84
TTT
-2.455
0.013
-0.004
0.005
85
TTT
-4.039
0.013
-0.295
0.006
86
TTT
-4.598
0.013
-0.830
0.009
87
TTT
-3.429
0.012
-1.888
0.007
88
TTT
-3.435
0.012
-0.945
0.009
89
TTT
-2.727
0.012
-0.243
0.010
90
TTT
0.000
0.013
-0.025
0.006
91
TTT
-2.313
0.013
-1.117
0.008
92
TTT
-0.005
0.013
0.002
0.009
93
TTT
-2.432
0.014
-0.299
0.009
94
TTT
-3.432
0.012
-0.039
0.006
95
TTT
-5.288
0.012
-0.349
0.007
96
TTT
-4.339
0.012
-1.248
0.009
97
TTT
-2.263
0.013
-3.124
0.010
98
TTT
-3.463
0.013
-1.533
0.010
99
TTT
-3.451
0.013
-0.424
0.009
100
TTT
-0.007
0.013
-0.013
0.007
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