# systems

unique_id: ceb8db2a24b32f23b646c6a904417f95
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 1, "structure": "fcc", "f": 1.0}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["1", "1.0", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.04176354, "smax": 0.00038228958783218816, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.04735, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.03333789, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 31.022, "path": "/home-research/jkitchin/research/argon/data/fcc/1.0/1", "magmom": 0, "stress": [0.00038228958783218816, 0.00038228958783218816, 0.00038228958783218816, -0.0, -0.0, -0.0], "run-time": "20:47:02 ", "name": "Vasp", "charges": [null]}


unique_id: 7f480049c8572e8f72ad4a8287ae4cb5
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 2, "structure": "fcc", "f": 1.0}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["2", "1.0", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.0417869, "smax": 0.0003745916974498896, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.04735, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.03336124, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 31.275, "path": "/home-research/jkitchin/research/argon/data/fcc/1.0/2", "magmom": 0, "stress": [0.0003745916974498896, 0.0003745916974498896, 0.0003745916974498896, -0.0, -0.0, -0.0], "run-time": "20:47:06 ", "name": "Vasp", "charges": [null]}


unique_id: 594cd3b7dc75aa68d412475171e5c908
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 3, "structure": "fcc", "f": 1.0}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["3", "1.0", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.0418092, "smax": 0.00037510908734887964, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.04735, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.03338355, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 31.574, "path": "/home-research/jkitchin/research/argon/data/fcc/1.0/3", "magmom": 0, "stress": [0.00037510908734887964, 0.00037510908734887964, 0.00037510908734887964, -0.0, -0.0, -0.0], "run-time": "20:47:09 ", "name": "Vasp", "charges": [null]}


unique_id: d324b49aeff50b9b122c59e86e019075
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 4, "structure": "fcc", "f": 1.0}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["4", "1.0", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.04182312, "smax": 0.0003768761022729811, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.04735, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.0333975, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 31.363, "path": "/home-research/jkitchin/research/argon/data/fcc/1.0/4", "magmom": 0, "stress": [0.0003768761022729811, 0.0003768761022729811, 0.0003768761022729811, -0.0, -0.0, -0.0], "run-time": "20:47:13 ", "name": "Vasp", "charges": [null]}


unique_id: 28e90822c8596de269444666c82bdc6d
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 5, "structure": "fcc", "f": 1.0}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["5", "1.0", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.04182469, "smax": 0.00037832571773350397, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.04735, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.03339904, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 36.827, "path": "/home-research/jkitchin/research/argon/data/fcc/1.0/5", "magmom": 0, "stress": [0.00037832571773350397, 0.00037832571773350397, 0.00037832571773350397, -0.0, -0.0, -0.0], "run-time": "20:47:16 ", "name": "Vasp", "charges": [null]}


unique_id: 14c001ec74a871163acd97e5a3931c2a
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 6, "structure": "fcc", "f": 1.0}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["6", "1.0", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.04181609, "smax": 0.0003755190171852494, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.04735, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.03339046, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 30.8, "path": "/home-research/jkitchin/research/argon/data/fcc/1.0/6", "magmom": 0, "stress": [0.0003755190171852494, 0.0003755190171852494, 0.0003755190171852494, -0.0, -0.0, -0.0], "run-time": "20:47:20 ", "name": "Vasp", "charges": [null]}


unique_id: 11314af008f88840c5bc757b8a297c5f
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 7, "structure": "fcc", "f": 1.0}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["7", "1.0", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.04180092, "smax": 0.00037225843409336064, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.04735, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.03337529, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 31.826, "path": "/home-research/jkitchin/research/argon/data/fcc/1.0/7", "magmom": 0, "stress": [0.00037225843409336064, 0.00037225843409336064, 0.00037225843409336064, -0.0, -0.0, -0.0], "run-time": "20:47:23 ", "name": "Vasp", "charges": [null]}


unique_id: 392006b4dd9e22f946b81e4d206bb574
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 8, "structure": "fcc", "f": 1.0}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["8", "1.0", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.04178082, "smax": 0.0003672136157536921, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.04735, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.03335524, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 34.682, "path": "/home-research/jkitchin/research/argon/data/fcc/1.0/8", "magmom": 0, "stress": [0.0003672136157536921, 0.0003672136157536921, 0.0003672136157536921, -0.0, -0.0, -0.0], "run-time": "20:47:24 ", "name": "Vasp", "charges": [null]}


unique_id: 74a74641b430fa7bdb38c9ba27d9b7a1
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 9, "structure": "fcc", "f": 1.0}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["9", "1.0", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.04177625, "smax": 0.0003638898248988855, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.04735, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.03335063, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 31.07, "path": "/home-research/jkitchin/research/argon/data/fcc/1.0/9", "magmom": 0, "stress": [0.0003638898248988855, 0.0003638898248988855, 0.0003638898248988855, -0.0, -0.0, -0.0], "run-time": "20:47:27 ", "name": "Vasp", "charges": [null]}


unique_id: 29741b9bdd08339e43097f04f23a09cf
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 0, "structure": "fcc", "f": 1.1}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["0", "1.1", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.03372799, "smax": 0.0011188266429109038, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.054159, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.02235205, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 55.926, "path": "/home-research/jkitchin/research/argon/data/fcc/1.1/0", "magmom": 0, "stress": [0.0011188266429109038, 0.0011188266429109038, 0.0011188266429109038, -0.0, -0.0, -0.0], "run-time": "20:47:30 ", "name": "Vasp", "charges": [null]}


unique_id: 8921cf91ac5e624e50df3bf540bd22aa
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 1, "structure": "fcc", "f": 1.1}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["1", "1.1", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.03373024, "smax": 0.0011175036114969628, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.054159, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.02235428, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 52.573, "path": "/home-research/jkitchin/research/argon/data/fcc/1.1/1", "magmom": 0, "stress": [0.0011175036114969628, 0.0011175036114969628, 0.0011175036114969628, -0.0, -0.0, -0.0], "run-time": "20:47:34 ", "name": "Vasp", "charges": [null]}


unique_id: 4866ba323b112d2cc83e295a37b82cb4
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 2, "structure": "fcc", "f": 1.1}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["2", "1.1", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.03374552, "smax": 0.0011153840074808314, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.054159, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.02236951, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 51.454, "path": "/home-research/jkitchin/research/argon/data/fcc/1.1/2", "magmom": 0, "stress": [0.0011153840074808314, 0.0011153840074808314, 0.0011153840074808314, -0.0, -0.0, -0.0], "run-time": "20:47:36 ", "name": "Vasp", "charges": [null]}


unique_id: 870998b2a0053110222727a9f15f2dfe
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 3, "structure": "fcc", "f": 1.1}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["3", "1.1", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.0337551, "smax": 0.0011137996940118627, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.054159, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.02237908, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 46.331, "path": "/home-research/jkitchin/research/argon/data/fcc/1.1/3", "magmom": 0, "stress": [0.0011137996940118627, 0.0011137996940118627, 0.0011137996940118627, -0.0, -0.0, -0.0], "run-time": "20:47:41 ", "name": "Vasp", "charges": [null]}


unique_id: 7e4125b97035d147b6e6fae781ee31ad
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 4, "structure": "fcc", "f": 1.1}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["4", "1.1", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.0337639, "smax": 0.001112078878738311, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.054159, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.02238791, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 47.535, "path": "/home-research/jkitchin/research/argon/data/fcc/1.1/4", "magmom": 0, "stress": [0.001112078878738311, 0.001112078878738311, 0.001112078878738311, -0.0, -0.0, -0.0], "run-time": "20:47:44 ", "name": "Vasp", "charges": [null]}


unique_id: a7fe4c5b3da218424889d57b258b45f5
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 5, "structure": "fcc", "f": 1.1}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["5", "1.1", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.03377558, "smax": 0.0011094454799324457, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.054159, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.02239965, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 49.706, "path": "/home-research/jkitchin/research/argon/data/fcc/1.1/5", "magmom": 0, "stress": [0.0011094454799324457, 0.0011094454799324457, 0.0011094454799324457, -0.0, -0.0, -0.0], "run-time": "20:47:48 ", "name": "Vasp", "charges": [null]}


unique_id: e585269533600db1e62c885bfcb8d86a
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 6, "structure": "fcc", "f": 1.1}
data: null
calculator_parameters:
  {"program": "vasp ", "pathtags": ["6", "1.1", "fcc", "data", "argon", "research", "jkitchin"], "energy": -0.03377552, "smax": 0.0011101488355958415, "nionic-steps": 1, "potcars": [["Ar", "potpaw_PBE/Ar/POTCAR", "09df0b2b2c99f9637523795c2bf418bb375a84ac"]], "memory-used": 0.054159, "run-date": "2017 10 23 ", "parameters": {"pp": "PBE", "xc": "pbe", "kpts": [10, 10, 10], "encut": 350, "lcharg": false, "ismear": 1, "lwave": false, "sigma": 0.2}, "dipole": null, "subversion": "31Mar14 (build Jan 09 2015 16:57:47) complex                          serial ", "version": "5.3.5  ", "forces": [[0.0, 0.0, 0.0]], "free_energy": -0.0223996, "magmoms": [0.0], "fmax": 0.0, "elapsed-time": 45.887, "path": "/home-research/jkitchin/research/argon/data/fcc/1.1/6", "magmom": 0, "stress": [0.0011101488355958415, 0.0011101488355958415, 0.0011101488355958415, -0.0, -0.0, -0.0], "run-time": "20:47:51 ", "name": "Vasp", "charges": [null]}


unique_id: ae05bfd266283c013097cedc0ca415fc
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 7, "structure": "fcc", "f": 1.1}
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unique_id: d6d7f0c6933452115265dc30d1a4918a
username: jkitchin
calculator: vasp
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data: null
calculator_parameters:
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unique_id: 4ea054ced5f0318bbaef530cf013b103
username: jkitchin
calculator: vasp
key_value_pairs: {"i": 9, "structure": "diamond", "f": 1.1}
data: null
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