{"qid": "R013", "attribution": {"qid": "A6", "contact": {"qid": "C4", "name": "Wahyu SETYAWAN", "institution": {"qid": "I4", "name": "Pacific Northwest National Laboratory (PNNL)", "country": "United States of America"}, "email": "wahyu.setyawan@pnnl.gov"}, "source_doi": "10.1016/j.jnucmat.2014.12.056", "source_url": "http://dx.doi.org/10.1016/j.jnucmat.2014.12.056", "acknowledgements": "This research has been partially supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences (#DE-AC06-76RL0-1830), and partially supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences and Office of Advanced Scientific Computing Research through the Scientific Discovery through Advanced Computing (SciDAC) Project on Plasma-Surface Interactions, under Award No. DE-SC0008875. Computations were performed on Olympus cluster at Pacific Northwest National Laboratory (Fusion account)."}, "material": {"chemical-formula": "W", "structure": "bcc", "lattice-parameters": {"a": 3.1673666667, "b": 3.1673666667, "c": 3.1673666667, "alpha": 90.0, "beta": 90.0, "gamma": 90.0}}, "potential": {"filename": "W_Juslin2010_AT_mod.eam.fs", "source-doi": "10.1016/j.jnucmat.2012.07.023", "uri": "https://cascadesdb.org/potential/3"}, "has-surface": false, "initially-perfect": true, "PKA-atomic-number": 74, "PKA-energy": 100.0, "recoil": true, "electronic-stopping": false, "thermostat": true, "thermostat-comment": "Initial thermalization: NPT 30 ps Cascade: NVE for the first 10 ps, followed by NVT (whole system); see publication", "input-filename": "therm.in cascade.in", "simulation-time": 50.0, "initial-temperature": 300.0, "simulation-box": {"box-X-length": 380.084, "box-Y-length": 380.084, "box-Z-length": 380.084, "box-X-orientation": "100", "box-Y-orientation": "010", "box-Z-orientation": "001"}, "code": {"name": "LAMMPS", "version": "5Mar12"}, "archive-name": "013-T300K_100keV_data.tar.gz", "archive_filesize": 835920191, "number-of-simulations": 20, "comments": "<PKA id list>\r\nrun PKA_id\r\n1 739343\r\n2 739344\r\n3 739345\r\n4 739346\r\n5 739463\r\n6 739464\r\n7 739465\r\n8 739466\r\n9 739583\r\n10 739584\r\n11 739585\r\n12 739586\r\n13 739703\r\n14 739704\r\n15 739705\r\n16 739706\r\n17 739823\r\n18 739824\r\n19 739825\r\n20 739826"}