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Database
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 101-31 out of 31
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C_rate
Time since creation (age)
ASE-calculator name (calculator)
Net charge in unit cell (charge)
Maximum force (fmax)
gap
Magnetic moment (magmom)
Sum of atomic masses in unit cell (mass)
mean_energy
Periodic boundary conditions (pbc)
Maximum stress on unit cell (smax)
Username (user)
Rows: 25
10
25
50
100
200
↓
ID
✕
Formula
✕
Number of atoms
✕
Volume
✕
Energy
✕
101
B
5
C
6
N
5
16
96.601
-132.089
102
B
5
C
6
N
5
16
95.202
-136.661
103
B
5
C
6
N
5
16
95.305
-135.607
104
B
5
C
6
N
5
16
95.523
-135.226
105
B
5
C
6
N
5
16
96.260
-133.527
106
B
5
C
6
N
5
16
95.789
-134.855
107
B
5
C
6
N
5
16
96.415
-132.523
108
B
5
C
6
N
5
16
95.715
-134.244
109
B
5
C
6
N
5
16
95.908
-133.827
110
B
5
C
6
N
5
16
95.728
-134.241
111
B
5
C
6
N
5
16
95.336
-135.660
112
B
5
C
6
N
5
16
95.352
-136.282
113
B
5
C
6
N
5
16
94.973
-137.631
114
B
5
C
6
N
5
16
96.080
-133.976
115
B
6
C
4
N
6
16
96.036
-135.119
116
B
6
C
4
N
6
16
95.936
-135.209
117
B
6
C
4
N
6
16
96.337
-133.727
118
B
6
C
4
N
6
16
95.537
-136.520
119
B
6
C
4
N
6
16
96.752
-132.265
120
B
6
C
4
N
6
16
95.489
-135.897
121
B
6
C
4
N
6
16
95.164
-137.915
122
B
6
C
4
N
6
16
95.778
-135.521
123
B
6
C
4
N
6
16
95.877
-135.591
124
B
7
C
2
N
7
16
95.524
-137.654
125
B
7
C
2
N
7
16
95.905
-136.202
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