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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 101-8 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)
Maximum force (fmax)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
plane_index
slab_E
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 25
10
25
50
100
200
↓
ID
✕
PBC
✕
Mass
✕
distance
✕
str_E
✕
101
TTT
17285.869
2.409
-220.823
102
TTT
17285.869
1.938
-220.273
103
TTT
17285.869
1.701
-222.069
104
TTT
17285.869
1.560
-223.274
105
TTT
17285.869
1.549
-223.458
106
TTT
17285.869
1.636
-223.028
107
TTT
17285.869
1.936
-221.679
108
TTT
17285.869
3.439
-218.551
109
TTT
17285.869
1.599
-221.776
110
TTT
17285.869
3.610
-218.530
111
TTT
17285.869
2.237
-221.011
112
TTT
17285.869
2.078
-220.240
113
TTT
17285.869
1.927
-221.920
114
TTT
17285.869
1.835
-222.605
115
TTT
17285.869
1.836
-222.623
116
TTT
17285.869
1.889
-222.603
117
TTT
17285.869
2.038
-222.249
118
TTT
17285.869
3.629
-218.546
119
TTT
17285.869
2.544
-220.649
120
TTT
17285.869
2.384
-219.792
121
TTT
17285.869
2.395
-221.476
122
TTT
17285.869
2.136
-222.175
123
TTT
17285.869
2.139
-222.119
124
TTT
17285.869
2.212
-221.946
125
TTT
17285.869
2.331
-221.439
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