#!/usr/bin/env python
# coding: utf-8

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from pyiron import Project


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pr = Project('FeC')


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basis = pr.create_structure('Fe', 'bcc', 2.78)


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basis[1] = 'C'


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job = pr.create_job(pr.job_type.Lammps, 'lammpsFeC')


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job.structure = basis 


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job.potential = '2008--Hepburn-D-J--Fe-C--LAMMPS--ipr1'


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job.run()


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job.output.energy_tot


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job.output.energy_pot


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job.output.positions


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job.output.cells


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job.output.pressures


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job.output.temperature


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job.output.forces


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job.output.steps


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job.output.time


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job.output.volume


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job.output.unwrapped_positions


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