File: lammpslib_simple_input.data

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python-ase 3.24.0-1
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8 atoms
1 atom types
6 bonds
1 bond types
4 angles
1 angle types

-5.1188800000000001e+01 5.1188800000000001e+01 xlo xhi
-5.1188800000000001e+01 5.1188800000000001e+01 ylo yhi
-5.1188800000000001e+01 5.1188800000000001e+01 zlo zhi
0.000000 0.000000 0.000000 xy xz yz

Masses

1 56

Bond Coeffs

1 646.680887 1.311940

Angle Coeffs

1 300.0 107.0

Pair Coeffs

1 0.105000 3.430851

Atoms

1 1 1 0.0 -7.0654012878945753e+00 -4.7737244253442213e-01 -5.1102452666801824e+01 2 -1 6
2 1 1 0.0 -8.1237844371679362e+00 -1.3340695922796841e+00 4.7658302278206179e+01 2 -1 5
3 1 1 0.0 -1.2090525219882498e+01 -3.2315354021627760e+00 4.7363437099502839e+01 2 -1 5
4 1 1 0.0 -8.3272244953257601e+00 -4.8413162043515321e+00 4.5609055410298623e+01 2 -1 5
5 2 1 0.0 -5.3879618209198750e+00 4.9524635221072280e+01 3.0054862714858366e+01 6 -7 -2
6 2 1 0.0 -8.4950075933508273e+00 -4.9363297129348325e+01 3.2588925816534982e+01 6 -6 -2
7 2 1 0.0 -9.7544282093133940e+00 4.9869755980935565e+01 3.6362287886934432e+01 6 -7 -2
8 2 1 0.0 -5.5712437770663756e+00 4.7660225526197003e+01 3.8847235874270240e+01 6 -7 -2

Velocities

1 -1.2812627962466232e-02 -1.8102422526771818e-03 8.8697845357364469e-03
2 7.7087896348612683e-03 -5.6149199730983867e-04 1.3646724560472424e-02
3 -3.5128553734623657e-03 1.2368758037550581e-03 9.7460093657088121e-03
4 1.1626059392751346e-02 -1.1942908859710665e-05 8.7505240354339674e-03
5 1.0953500823880464e-02 -1.6710422557096375e-02 2.2322216388444985e-03
6 3.7515599452757294e-03 1.4091708517087744e-02 7.2963916249300454e-03
7 5.3953961772651359e-03 -8.2013715102925017e-03 2.0159609509813853e-02
8 7.5074008407567160e-03 5.9398495239242483e-03 7.3144909044607909e-03

Bonds

1 1 1 2
2 1 2 3
3 1 3 4
4 1 5 6
5 1 6 7
6 1 7 8

Angles

1 1 1 2 3
2 1 2 3 4
3 1 5 6 7
4 1 6 7 8