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MATLAB-code
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 451-8 out of 8
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ads_E
ads_site
atom_E
ASE-calculator name (calculator)
Net charge in unit cell (charge)
distance
Maximum force (fmax)
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
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
10
25
50
100
200
↓
ID
✕
Formula
✕
PBC
✕
Dipole_val
✕
Energy
✕
Age
✕
451
Cu
72
H
TTT
-0.110
-255.415
15M
452
Cu
72
He
TTT
-0.023
-252.134
15M
453
Cu
72
Li
TTT
-2.330
-254.815
15M
454
BeCu
72
TTT
0.062
-255.427
15M
455
Cu
72
B
TTT
0.700
-257.801
15M
456
Cu
72
C
TTT
0.668
-259.212
15M
457
Cu
72
N
TTT
0.515
-259.365
15M
458
Cu
72
O
TTT
0.437
-258.600
15M
459
Cu
72
F
TTT
0.738
-256.596
15M
460
Cu
72
Ne
TTT
-0.003
-252.153
15M
461
Cu
72
Na
TTT
-3.960
-254.282
15M
462
Cu
72
Mg
TTT
-1.754
-254.080
15M
463
AlCu
72
TTT
-0.100
-256.161
15M
464
Cu
72
Si
TTT
0.607
-257.851
15M
465
Cu
72
P
TTT
0.832
-258.569
15M
466
Cu
72
S
TTT
0.656
-257.977
15M
467
Cu
72
Cl
TTT
0.690
-255.701
15M
468
Cu
72
Ar
TTT
-0.065
-252.160
15M
469
Cu
72
H
TTT
0.334
-255.660
15M
470
Cu
72
He
TTT
-0.016
-252.135
15M
471
Cu
72
Li
TTT
-4.327
-254.271
15M
472
BeCu
72
TTT
-0.662
-253.940
15M
473
Cu
72
B
TTT
0.551
-256.075
15M
474
Cu
72
C
TTT
-0.158
-259.005
15M
475
Cu
72
N
TTT
1.547
-258.378
15M
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