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MATLAB-code
ASE database
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C_rate
age
Time since creation
calculator
ASE-calculator name
charge
Net charge in unit cell
|e|
energy
Total energy
eV
fmax
Maximum force
eV/Ang
formula
Chemical formula
gap
id
Uniqe row ID
magmom
Magnetic moment
au
mass
Sum of atomic masses in unit cell
au
mean_energy
natoms
Number of atoms
pbc
Periodic boundary conditions
smax
Maximum stress on unit cell
eV/Ang
3
unique_id
Random (unique) ID
user
Username
volume
Volume of unit cell
Ang
3
Displaying rows 1-31 out of 31
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VASP file
last_column file
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C_rate
Time since creation (age)
Net charge in unit cell (charge)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Number of atoms (natoms)
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Volume of unit cell (volume)
Rows: 200
10
25
50
100
200
↓
ID
✕
Formula
✕
Energy
✕
Calculator
✕
1
BC
14
N
-140.733
vasp
2
BC
14
N
-140.331
vasp
3
BC
14
N
-141.927
vasp
4
BC
14
N
-140.519
vasp
5
B
2
C
12
N
2
-138.203
vasp
6
B
2
C
12
N
2
-135.212
vasp
7
B
2
C
12
N
2
-136.832
vasp
8
B
2
C
12
N
2
-137.891
vasp
9
B
2
C
12
N
2
-136.002
vasp
10
B
2
C
12
N
2
-137.940
vasp
11
B
2
C
12
N
2
-136.562
vasp
12
B
2
C
12
N
2
-135.205
vasp
13
B
2
C
12
N
2
-139.298
vasp
14
B
2
C
12
N
2
-136.011
vasp
15
B
2
C
12
N
2
-137.209
vasp
16
B
2
C
12
N
2
-138.603
vasp
17
B
2
C
12
N
2
-135.830
vasp
18
B
2
C
12
N
2
-138.334
vasp
19
B
2
C
12
N
2
-138.695
vasp
20
B
2
C
12
N
2
-140.744
vasp
21
B
2
C
12
N
2
-138.331
vasp
22
B
2
C
12
N
2
-136.400
vasp
23
B
3
C
10
N
3
-131.297
vasp
24
B
3
C
10
N
3
-133.253
vasp
25
B
3
C
10
N
3
-136.205
vasp
26
B
3
C
10
N
3
-133.654
vasp
27
B
3
C
10
N
3
-137.538
vasp
28
B
3
C
10
N
3
-134.492
vasp
29
B
3
C
10
N
3
-133.096
vasp
30
B
3
C
10
N
3
-138.028
vasp
31
B
3
C
10
N
3
-135.581
vasp
32
B
3
C
10
N
3
-136.981
vasp
33
B
3
C
10
N
3
-134.246
vasp
34
B
3
C
10
N
3
-136.616
vasp
35
B
3
C
10
N
3
-136.045
vasp
36
B
3
C
10
N
3
-137.031
vasp
37
B
3
C
10
N
3
-135.294
vasp
38
B
3
C
10
N
3
-135.610
vasp
39
B
3
C
10
N
3
-130.128
vasp
40
B
3
C
10
N
3
-139.026
vasp
41
B
3
C
10
N
3
-133.536
vasp
42
B
3
C
10
N
3
-134.821
vasp
43
B
3
C
10
N
3
-133.286
vasp
44
B
3
C
10
N
3
-137.027
vasp
45
B
3
C
10
N
3
-135.979
vasp
46
B
3
C
10
N
3
-133.930
vasp
47
B
3
C
10
N
3
-135.987
vasp
48
B
3
C
10
N
3
-132.310
vasp
49
B
3
C
10
N
3
-135.304
vasp
50
B
3
C
10
N
3
-135.624
vasp
51
B
3
C
10
N
3
-136.676
vasp
52
B
3
C
10
N
3
-137.604
vasp
53
B
3
C
10
N
3
-135.632
vasp
54
B
3
C
10
N
3
-135.972
vasp
55
B
4
C
8
N
4
-129.195
vasp
56
B
4
C
8
N
4
-134.768
vasp
57
B
4
C
8
N
4
-137.219
vasp
58
B
4
C
8
N
4
-136.797
vasp
59
B
4
C
8
N
4
-134.527
vasp
60
B
4
C
8
N
4
-133.917
vasp
61
B
4
C
8
N
4
-131.920
vasp
62
B
4
C
8
N
4
-136.123
vasp
63
B
4
C
8
N
4
-135.187
vasp
64
B
4
C
8
N
4
-135.642
vasp
65
B
4
C
8
N
4
-134.028
vasp
66
B
4
C
8
N
4
-134.274
vasp
67
B
4
C
8
N
4
-136.185
vasp
68
B
4
C
8
N
4
-134.934
vasp
69
B
4
C
8
N
4
-136.771
vasp
70
B
4
C
8
N
4
-133.706
vasp
71
B
4
C
8
N
4
-129.445
vasp
72
B
4
C
8
N
4
-132.167
vasp
73
B
4
C
8
N
4
-136.723
vasp
74
B
4
C
8
N
4
-134.923
vasp
75
B
4
C
8
N
4
-131.495
vasp
76
B
4
C
8
N
4
-135.254
vasp
77
B
4
C
8
N
4
-134.815
vasp
78
B
4
C
8
N
4
-133.446
vasp
79
B
4
C
8
N
4
-134.384
vasp
80
B
4
C
8
N
4
-131.478
vasp
81
B
4
C
8
N
4
-136.203
vasp
82
B
4
C
8
N
4
-133.525
vasp
83
B
4
C
8
N
4
-133.313
vasp
84
B
4
C
8
N
4
-131.739
vasp
85
B
4
C
8
N
4
-135.560
vasp
86
B
4
C
8
N
4
-139.632
vasp
87
B
4
C
8
N
4
-133.439
vasp
88
B
4
C
8
N
4
-125.225
vasp
89
B
4
C
8
N
4
-137.212
vasp
90
B
4
C
8
N
4
-135.693
vasp
91
B
4
C
8
N
4
-134.906
vasp
92
B
4
C
8
N
4
-134.474
vasp
93
B
4
C
8
N
4
-135.248
vasp
94
B
4
C
8
N
4
-134.797
vasp
95
B
4
C
8
N
4
-137.579
vasp
96
B
5
C
6
N
5
-130.837
vasp
97
B
5
C
6
N
5
-135.302
vasp
98
B
5
C
6
N
5
-134.826
vasp
99
B
5
C
6
N
5
-136.201
vasp
100
B
5
C
6
N
5
-132.356
vasp
101
B
5
C
6
N
5
-132.089
vasp
102
B
5
C
6
N
5
-136.661
vasp
103
B
5
C
6
N
5
-135.607
vasp
104
B
5
C
6
N
5
-135.226
vasp
105
B
5
C
6
N
5
-133.527
vasp
106
B
5
C
6
N
5
-134.855
vasp
107
B
5
C
6
N
5
-132.523
vasp
108
B
5
C
6
N
5
-134.244
vasp
109
B
5
C
6
N
5
-133.827
vasp
110
B
5
C
6
N
5
-134.241
vasp
111
B
5
C
6
N
5
-135.660
vasp
112
B
5
C
6
N
5
-136.282
vasp
113
B
5
C
6
N
5
-137.631
vasp
114
B
5
C
6
N
5
-133.976
vasp
115
B
6
C
4
N
6
-135.119
vasp
116
B
6
C
4
N
6
-135.209
vasp
117
B
6
C
4
N
6
-133.727
vasp
118
B
6
C
4
N
6
-136.520
vasp
119
B
6
C
4
N
6
-132.265
vasp
120
B
6
C
4
N
6
-135.897
vasp
121
B
6
C
4
N
6
-137.915
vasp
122
B
6
C
4
N
6
-135.521
vasp
123
B
6
C
4
N
6
-135.591
vasp
124
B
7
C
2
N
7
-137.654
vasp
125
B
7
C
2
N
7
-136.202
vasp
126
B
8
N
8
-139.612
vasp
127
C
16
-145.497
vasp
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