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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 101-125 out of 594
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last_column file
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ads_site
ASE-calculator name (calculator)
Chemical formula (formula)
Magnetic moment (magmom)
Number of atoms (natoms)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
plane_index
✕
Dipole_val
✕
atom_E
✕
str_E
✕
distance
✕
Mass
✕
Energy
✕
PBC
✕
Age
✕
Charge
✕
ads_E
✕
slab_E
✕
Maximum force
✕
Volume
✕
Maximum stress
✕
101
110
-6.067
-0.225
-220.823
2.409
17285.869
-220.823
TTT
13M
0.000
-2.072
-218.527
0.009
3649.858
0.014
102
110
-3.492
-0.004
-220.273
1.938
17285.869
-220.273
TTT
13M
0.000
-1.742
-218.527
0.008
3649.858
0.012
103
110
-1.522
-0.295
-222.069
1.701
17285.869
-222.069
TTT
13M
0.000
-3.248
-218.527
0.007
3649.858
0.012
104
110
-0.561
-0.830
-223.274
1.560
17285.869
-223.274
TTT
13M
0.000
-3.917
-218.527
0.006
3649.858
0.012
105
110
0.405
-1.888
-223.458
1.549
17285.869
-223.458
TTT
13M
0.000
-3.043
-218.527
0.009
3649.858
0.013
106
110
1.306
-0.945
-223.028
1.636
17285.869
-223.028
TTT
13M
0.000
-3.556
-218.527
0.007
3649.858
0.013
107
110
1.286
-0.243
-221.679
1.936
17285.869
-221.679
TTT
13M
0.000
-2.909
-218.527
0.009
3649.858
0.013
108
110
-0.163
-0.025
-218.551
3.439
17285.869
-218.551
TTT
13M
0.000
0.002
-218.527
0.007
3649.858
0.013
109
110
0.312
-1.117
-221.776
1.599
17285.869
-221.776
TTT
13M
0.000
-2.132
-218.527
0.006
3649.858
0.013
110
110
-0.024
0.002
-218.530
3.610
17285.869
-218.530
TTT
13M
0.000
-0.005
-218.527
0.008
3649.858
0.013
111
110
-5.675
-0.299
-221.011
2.237
17285.869
-221.011
TTT
13M
0.000
-2.185
-218.527
0.008
3649.858
0.014
112
110
-1.886
-0.039
-220.240
2.078
17285.869
-220.240
TTT
13M
0.000
-1.673
-218.527
0.006
3649.858
0.013
113
110
0.023
-0.349
-221.920
1.927
17285.869
-221.920
TTT
13M
0.000
-3.045
-218.527
0.005
3649.858
0.013
114
110
0.775
-1.248
-222.605
1.835
17285.869
-222.605
TTT
13M
0.000
-2.830
-218.527
0.006
3649.858
0.013
115
110
1.821
-3.124
-222.623
1.836
17285.869
-222.623
TTT
13M
0.000
-0.972
-218.527
0.008
3649.858
0.013
116
110
2.735
-1.533
-222.603
1.889
17285.869
-222.603
TTT
13M
0.000
-2.543
-218.527
0.008
3649.858
0.013
117
110
2.894
-0.424
-222.249
2.038
17285.869
-222.249
TTT
13M
0.000
-3.298
-218.527
0.007
3649.858
0.012
118
110
-0.020
-0.013
-218.546
3.629
17285.869
-218.546
TTT
13M
0.000
-0.007
-218.527
0.009
3649.858
0.013
119
110
-6.877
-0.225
-220.649
2.544
17285.869
-220.649
TTT
13M
0.000
-1.897
-218.527
0.009
3649.858
0.014
120
110
-3.881
-0.004
-219.792
2.384
17285.869
-219.792
TTT
13M
0.000
-1.261
-218.527
0.009
3649.858
0.013
121
110
-2.381
-0.295
-221.476
2.395
17285.869
-221.476
TTT
13M
0.000
-2.655
-218.527
0.010
3649.858
0.014
122
110
-1.395
-0.830
-222.175
2.136
17285.869
-222.175
TTT
13M
0.000
-2.818
-218.527
0.006
3649.858
0.014
123
110
0.382
-1.888
-222.119
2.139
17285.869
-222.119
TTT
13M
0.000
-1.704
-218.527
0.034
3649.858
0.013
124
110
2.053
-0.945
-221.946
2.212
17285.869
-221.946
TTT
13M
0.000
-2.475
-218.527
0.010
3649.858
0.013
125
110
2.575
-0.243
-221.439
2.331
17285.869
-221.439
TTT
13M
0.000
-2.669
-218.527
0.006
3649.858
0.012
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