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Create sample_lammps.yml
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data/samples/sample_lammps.yml

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---
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creator: LAMMPS
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timestep: 0
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units: lj
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time: 0
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natoms: 3
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boundary: [ p, p, p, p, p, p, ]
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thermo:
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- keywords: [ Step, Temp, E_pair, E_mol, TotEng, Press, ]
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- data: [ 0, 0, -27093.472213010766, 0, 0, 0, ]
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box:
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keywords: [ id, type, x, y, z, vx, vy, vz, ix, iy, iz, ]
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data:
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- [ 1 , 1 , 0.000000e+00 , 0.000000e+00 , 0.000000e+00 , -1.841579e-01 , -9.710036e-01 , -2.934617e+00 , 0 , 0 , 0, ]
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- [ 2 , 1 , 8.397981e-01 , 8.397981e-01 , 0.000000e+00 , -1.799591e+00 , 2.127197e+00 , 2.298572e+00 , 0 , 0 , 0, ]
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- [ 3 , 1 , 8.397981e-01 , 0.000000e+00 , 8.397981e-01 , -1.807682e+00 , -9.585130e-01 , 1.605884e+00 , 0 , 0 , 0, ]
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---
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timestep: 100
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units: lj
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time: 0.5
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natoms: 3
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boundary: [ p, p, p, p, p, p, ]
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thermo:
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- keywords: [ Step, Temp, E_pair, E_mol, TotEng, Press, ]
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- data: [ 0, 0, -27093.472213010766, 0, 0, 0, ]
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box:
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keywords: [ id, type, x, y, z, vx, vy, vz, ix, iy, iz, ]
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data:
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- [ 1 , 1 , 0.000000e+00 , 0.000000e+00 , 0.000000e+00 , -1.841579e-01 , -9.710036e-01 , -2.934617e+00 , 0 , 0 , 0, ]
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- [ 2 , 1 , 8.397981e-01 , 8.397981e-01 , 0.000000e+00 , -1.799591e+00 , 2.127197e+00 , 2.298572e+00 , 0 , 0 , 0, ]
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- [ 3 , 1 , 8.397981e-01 , 0.000000e+00 , 8.397981e-01 , -1.807682e+00 , -9.585130e-01 , 1.605884e+00 , 0 , 0 , 0, ]
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---
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timestep: 200
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units: lj
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time: 1.0
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natoms: 3
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boundary: [ p, p, p, p, p, p, ]
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thermo:
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- keywords: [ Step, Temp, E_pair, E_mol, TotEng, Press, ]
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- data: [ 0, 0, -27093.472213010766, 0, 0, 0, ]
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box:
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keywords: [ id, type, x, y, z, vx, vy, vz, ix, iy, iz, ]
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data:
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- [ 1 , 1 , 0.000000e+00 , 0.000000e+00 , 0.000000e+00 , -1.841579e-01 , -9.710036e-01 , -2.934617e+00 , 0 , 0 , 0, ]
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- [ 2 , 1 , 8.397981e-01 , 8.397981e-01 , 0.000000e+00 , -1.799591e+00 , 2.127197e+00 , 2.298572e+00 , 0 , 0 , 0, ]
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- [ 3 , 1 , 8.397981e-01 , 0.000000e+00 , 8.397981e-01 , -1.807682e+00 , -9.585130e-01 , 1.605884e+00 , 0 , 0 , 0, ]
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---
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timestep: 300
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units: lj
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time: 1.5
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natoms: 3
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boundary: [ p, p, p, p, p, p, ]
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thermo:
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- keywords: [ Step, Temp, E_pair, E_mol, TotEng, Press, ]
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- data: [ 0, 0, -27093.472213010766, 0, 0, 0, ]
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box:
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keywords: [ id, type, x, y, z, vx, vy, vz, ix, iy, iz, ]
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data:
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- [ 1 , 1 , 0.000000e+00 , 0.000000e+00 , 0.000000e+00 , -1.841579e-01 , -9.710036e-01 , -2.934617e+00 , 0 , 0 , 0, ]
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- [ 2 , 1 , 8.397981e-01 , 8.397981e-01 , 0.000000e+00 , -1.799591e+00 , 2.127197e+00 , 2.298572e+00 , 0 , 0 , 0, ]
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- [ 3 , 1 , 8.397981e-01 , 0.000000e+00 , 8.397981e-01 , -1.807682e+00 , -9.585130e-01 , 1.605884e+00 , 0 , 0 , 0, ]

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