{"1":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0], "positions": [[1.3820537023391204, 1.3820537023391204, 0.0], [3.1448796413307645, 3.1448796413307645, 0.0], [3.645520374174063, 0.8814129694958222, 1.5476460813049704], [0.8814129694958222, 3.645520374174063, 1.5476460813049704], [0.0, 0.0, 0.0], [2.2634666718349425, 2.2634666718349425, 1.5476460813049704]], "energy": -44.251496, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 43, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"]], "input": {"kpts": [6, 6, 10], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[4.526933343669885, 0.0, 0.0], [0.0, 4.526933343669885, 0.0], [0.0, 0.0, 3.095292162609941]], "symbols": ["O", "O", "O", "O", "Ru", "Ru"], "tags": [0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3820537023391204, 1.3820537023391204, 0.0], [3.1448796413307645, 3.1448796413307645, 0.0], [3.645520374174063, 0.8814129694958222, 1.5476460813049704], [0.8814129694958222, 3.645520374174063, 1.5476460813049704], [0.0, 0.0, 0.0], [2.2634666718349425, 2.2634666718349425, 1.5476460813049704]]}, "data": {"stress": [0.0884313161515024, 0.0884313161515024, 0.06042693164307849, -0.0, -0.0, -0.0], "doc": "Data from the output of the calculation", "volume": 63.43221074143486, "total_energy": -44.251496, "forces": [[-0.023609, -0.023609, 0.0], [0.023609, 0.023609, 0.0], [-0.023609, 0.023609, 0.0], [0.023609, -0.023609, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 5.0374}, "metadata": {"date.created": 1395241327.477995, "uuid": "7081ee4a-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:07 2014", "user.username": "jkitchin", "atoms.resort": [2, 3, 4, 5, 0, 1], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "atoms.tags": [0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[4.526933343669885, 0.0, 0.0], [0.0, 4.526933343669885, 0.0], [0.0, 0.0, 3.095292162609941]], "numbers": [8, 8, 8, 8, 44, 44], "pbc": [true, true, true], "timestamp": 14.23343757848325, "keywords": ["atat"], "forces": [[-0.023609, -0.023609, 0.0], [0.023609, 0.023609, 0.0], [-0.023609, 0.023609, 0.0], [0.023609, -0.023609, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "unique_id": "123901e31734f14418381a23d1ee1072"},
"2":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0], "positions": [[1.4015907639928316, 1.4015907639928316, 0.0], [3.212745327360932, 3.212745327360932, 0.0], [3.708758809669713, 0.9055772816840502, 1.4777889704918736], [0.9055772816840502, 3.708758809669713, 1.4777889704918736], [0.0, 0.0, 0.0], [2.3071680456768817, 2.3071680456768817, 1.4777889704918736]], "energy": -52.970471, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 27, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 10], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[4.614336091353763, 0.0, 0.0], [0.0, 4.614336091353763, 0.0], [0.0, 0.0, 2.9555779409837473]], "symbols": ["O", "O", "O", "O", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.4015907639928316, 1.4015907639928316, 0.0], [3.212745327360932, 3.212745327360932, 0.0], [3.708758809669713, 0.9055772816840502, 1.4777889704918736], [0.9055772816840502, 3.708758809669713, 1.4777889704918736], [0.0, 0.0, 0.0], [2.3071680456768817, 2.3071680456768817, 1.4777889704918736]]}, "data": {"stress": [0.08269348686889735, 0.08269348686889735, 0.08162945358863617, -0.0, -0.0, -0.0], "doc": "Data from the output of the calculation", "volume": 62.93045387734328, "total_energy": -52.970471, "forces": [[0.023635, 0.023635, 0.0], [-0.023635, -0.023635, 0.0], [0.023635, -0.023635, 0.0], [-0.023635, 0.023635, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 1.853}, "metadata": {"date.created": 1395241327.728416, "uuid": "70a824de-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:07 2014", "user.username": "jkitchin", "atoms.resort": [0, 1, 2, 3, 4, 5], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "atoms.tags": [0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"}}, "cell": [[4.614336091353763, 0.0, 0.0], [0.0, 4.614336091353763, 0.0], [0.0, 0.0, 2.9555779409837473]], "numbers": [8, 8, 8, 8, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437591361673, "keywords": ["atat"], "forces": [[0.023635, 0.023635, 0.0], [-0.023635, -0.023635, 0.0], [0.023635, -0.023635, 0.0], [-0.023635, 0.023635, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "unique_id": "eaf6790eb8cdb5a5ffd2dfb935e25307"},
"3":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3788551257488992, -3.2708828131735084, -2.9282536884611385], [3.2801038951267794, -1.3787028095816733, -2.951868141585643], [3.699164104253807, 0.9388872328043093, -1.4948431204036272], [0.953681228666584, -0.9169717981814411, -4.367045090589681], [1.3727414377936116, 1.4006182442045416, -2.9100200694076657], [3.2739902071714915, 3.2927982477963766, -2.9336345225321696], [3.705277792209095, 0.9752082054103939, -4.390659543714185], [0.9475675407112961, -0.9532927707875253, -1.471228667279123], [0.0, 0.0, 0.0], [2.3264226664601955, -2.3175900423859828, -1.4570250211820155], [0.0, 0.010957717311434134, -2.9309441054966543], [2.3264226664601955, 2.328547759697417, -1.4739190843146386]], "energy": -96.600911, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 6], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[0.0, -4.6351800847719655, -2.914050042364031], [0.0, 4.657095519394834, -2.947838168629277], [4.652845332920391, 0.0, 0.0]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3788551257488992, -3.2708828131735084, -2.9282536884611385], [3.2801038951267794, -1.3787028095816733, -2.951868141585643], [3.699164104253807, 0.9388872328043093, -1.4948431204036272], [0.953681228666584, -0.9169717981814411, -4.367045090589681], [1.3727414377936116, 1.4006182442045416, -2.9100200694076657], [3.2739902071714915, 3.2927982477963766, -2.9336345225321696], [3.705277792209095, 0.9752082054103939, -4.390659543714185], [0.9475675407112961, -0.9532927707875253, -1.471228667279123], [0.0, 0.0, 0.0], [2.3264226664601955, -2.3175900423859828, -1.4570250211820155], [0.0, 0.010957717311434134, -2.9309441054966543], [2.3264226664601955, 2.328547759697417, -1.4739190843146386]]}, "data": {"stress": [0.08054824992437012, 0.08141787900594, 0.08402037494813387, 0.002311248530772808, -0.0, -0.0], "doc": "Data from the output of the calculation", "volume": 126.71917326909141, "total_energy": -96.600911, "forces": [[-0.055249, -0.063684, -0.018178], [0.052236, 0.0184, -0.026335], [-0.052236, 0.0184, -0.026335], [0.052236, -0.0184, 0.026335], [-0.052236, -0.0184, 0.026335], [0.055249, 0.063684, 0.018178], [-0.055249, 0.063684, 0.018178], [0.055249, -0.063684, -0.018178], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 3.7675}, "metadata": {"date.created": 1395241327.950476, "uuid": "70ca0716-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:07 2014", "user.username": "jkitchin", "atoms.resort": [2, 3, 4, 5, 6, 7, 8, 9, 0, 1, 10, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[0.0, -4.6351800847719655, -2.914050042364031], [0.0, 4.657095519394834, -2.947838168629277], [4.652845332920391, 0.0, 0.0]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437603691728, "keywords": ["atat"], "forces": [[-0.055249, -0.063684, -0.018178], [0.052236, 0.0184, -0.026335], [-0.052236, 0.0184, -0.026335], [0.052236, -0.0184, 0.026335], [-0.052236, -0.0184, 0.026335], [0.055249, 0.063684, 0.018178], [-0.055249, 0.063684, 0.018178], [0.055249, -0.063684, -0.018178], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "unique_id": "79d084a81a8b65afd7d9c5be91933245"},
"4":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3691580016310898, -3.2295548659587463, -2.98378955043489], [3.2362024673723018, -1.3757515342215447, -2.9837895504348895], [3.7293536718864693, 0.917971575335375, -1.4797452202944033], [0.9000372685809118, -0.8939375282883745, -4.439235660883209], [1.3931884730950794, 1.3997855812685456, -2.9351913307427226], [3.260232938836291, 3.2535889130057467, -2.935191330742722], [3.7123528489353492, 0.9441737985322329, -4.439235660883209], [0.9170380915320315, -0.9201397514852654, -1.4797452202944241], [2.302680234501696, -2.3026532000901456, -1.479745220294403], [0.0, 0.0, -2.959490440588806], [2.3267107059656853, 2.326687247137146, -1.479745220294403], [0.0, 0.0, 0.0]], "energy": -100.841573, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 6], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[-0.0240304714639896, -4.629340447227292, -2.959490440588806], [0.0240304714639896, 4.629340447227292, -2.959490440588806], [4.629390940467381, 0.0240340470470006, 0.0]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ti", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3691580016310898, -3.2295548659587463, -2.98378955043489], [3.2362024673723018, -1.3757515342215447, -2.9837895504348895], [3.7293536718864693, 0.917971575335375, -1.4797452202944033], [0.9000372685809118, -0.8939375282883745, -4.439235660883209], [1.3931884730950794, 1.3997855812685456, -2.9351913307427226], [3.260232938836291, 3.2535889130057467, -2.935191330742722], [3.7123528489353492, 0.9441737985322329, -4.439235660883209], [0.9170380915320315, -0.9201397514852654, -1.4797452202944241], [2.302680234501696, -2.3026532000901456, -1.479745220294403], [0.0, 0.0, -2.959490440588806], [2.3267107059656853, 2.326687247137146, -1.479745220294403], [0.0, 0.0, 0.0]]}, "data": {"stress": [0.08396783394756935, 0.0834784249506264, 0.08355842233768218, -0.0, -0.0, -0.0036115914834470918], "doc": "Data from the output of the calculation", "volume": 126.84641895520025, "total_energy": -100.841573, "forces": [[-0.044281, 0.007038, 0.028029], [0.044281, -0.007038, 0.028029], [-0.018958, -0.022097, 0.0], [0.018958, 0.022097, 0.0], [-0.044281, 0.007038, -0.028029], [0.044281, -0.007038, -0.028029], [-0.043459, 0.06099, 0.0], [0.043459, -0.06099, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 3.1864}, "metadata": {"date.created": 1395241328.136288, "uuid": "70e6614a-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:08 2014", "user.username": "jkitchin", "atoms.resort": [1, 2, 3, 4, 5, 6, 7, 8, 0, 9, 10, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[-0.0240304714639896, -4.629340447227292, -2.959490440588806], [0.0240304714639896, 4.629340447227292, -2.959490440588806], [4.629390940467381, 0.0240340470470006, 0.0]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 22, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437615331619, "keywords": ["atat"], "forces": [[-0.044281, 0.007038, 0.028029], [0.044281, -0.007038, 0.028029], [-0.018958, -0.022097, 0.0], [0.018958, 0.022097, 0.0], [-0.044281, 0.007038, -0.028029], [0.044281, -0.007038, -0.028029], [-0.043459, 0.06099, 0.0], [0.043459, -0.06099, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "unique_id": "f4fe0fd799be85e7a2e4cda4433edbff"},
"5":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3897229799268624, -3.1783196894677603, 0.0], [-1.3943072736218705, -5.962349943016493, 0.0], [3.6624463008190986, -3.6624463008190986, -1.5250370055195124], [0.905596368575524, -0.905596368575524, -1.5250370055195124], [-3.1803969479377794, -3.1803969479377794, 0.0], [-1.3922300151518516, -1.3922300151518516, 0.0], [-0.8860893955484692, -3.6865375675411616, -1.5250370055195124], [0.881505101853461, -5.454132064943092, -1.5250370055195124], [2.2840213346973113, -2.2840213346973113, -1.5250370055195124], [0.0, 0.0, 0.0], [-2.2863134815448154, -2.2863134815448154, -1.5250370055195124], [-0.0022921468475041173, -4.570334816242127, 0.0]], "energy": -92.376461, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [5, 5, 10], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[4.568042669394623, -4.568042669394623, 0.0], [-4.572626963089631, -4.572626963089631, 0.0], [0.0, 0.0, -3.0500740110390248]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ru", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3897229799268624, -3.1783196894677603, 0.0], [-1.3943072736218705, -5.962349943016493, 0.0], [3.6624463008190986, -3.6624463008190986, -1.5250370055195124], [0.905596368575524, -0.905596368575524, -1.5250370055195124], [-3.1803969479377794, -3.1803969479377794, 0.0], [-1.3922300151518516, -1.3922300151518516, 0.0], [-0.8860893955484692, -3.6865375675411616, -1.5250370055195124], [0.881505101853461, -5.454132064943092, -1.5250370055195124], [2.2840213346973113, -2.2840213346973113, -1.5250370055195124], [0.0, 0.0, 0.0], [-2.2863134815448154, -2.2863134815448154, -1.5250370055195124], [-0.0022921468475041173, -4.570334816242127, 0.0]]}, "data": {"stress": [0.08796760343625633, 0.08796760343625633, 0.07303696526526186, -0.0, -0.0, -6.166608286736899e-06], "doc": "Data from the output of the calculation", "volume": 127.41961785808533, "total_energy": -92.376461, "forces": [[0.094374, 0.094374, 0.0], [-0.094374, -0.094374, 0.0], [0.054278, -0.054278, 0.0], [-0.054278, 0.054278, 0.0], [0.056347, 0.056347, 0.0], [-0.056347, -0.056347, 0.0], [0.031649, -0.031649, 0.0], [-0.031649, 0.031649, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 4.3711}, "metadata": {"date.created": 1395241328.311791, "uuid": "710127fa-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:08 2014", "user.username": "jkitchin", "atoms.resort": [3, 4, 5, 6, 7, 8, 9, 10, 0, 1, 2, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[4.568042669394623, -4.568042669394623, 0.0], [-4.572626963089631, -4.572626963089631, 0.0], [0.0, 0.0, -3.0500740110390248]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 44, 22], "pbc": [true, true, true], "timestamp": 14.233437626501132, "keywords": ["atat"], "forces": [[0.094374, 0.094374, 0.0], [-0.094374, -0.094374, 0.0], [0.054278, -0.054278, 0.0], [-0.054278, 0.054278, 0.0], [0.056347, 0.056347, 0.0], [-0.056347, -0.056347, 0.0], [0.031649, -0.031649, 0.0], [-0.031649, 0.031649, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "unique_id": "c94b2aee4363c23d2455b662bb827bdb"},
"6":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.4118377230518169, -3.1968087560000074, 0.0], [-1.3818178191369923, -5.990464298188817, 0.0], [3.7021608043050445, -3.7021608043050445, -1.5067347103018132], [0.9064856747467799, -0.9064856747467799, -1.5067347103018132], [-3.1934807027400183, -3.1934807027400183, 0.0], [-1.3851458723969812, -1.3851458723969812, 0.0], [-0.8793668608134648, -3.699259714323534, -1.5067347103018132], [0.9093867647282896, -5.488013339865288, -1.5067347103018132], [0.0, 0.0, 0.0], [-2.2893132875684996, -2.2893132875684996, -1.5067347103018132], [0.015009951957412504, -4.593636527094412, 0.0], [2.304323239525912, -2.304323239525912, -1.5067347103018132]], "energy": -96.594084, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [5, 5, 10], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[4.608646479051824, -4.608646479051824, 0.0], [-4.578626575136999, -4.578626575136999, 0.0], [0.0, 0.0, -3.0134694206036263]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.4118377230518169, -3.1968087560000074, 0.0], [-1.3818178191369923, -5.990464298188817, 0.0], [3.7021608043050445, -3.7021608043050445, -1.5067347103018132], [0.9064856747467799, -0.9064856747467799, -1.5067347103018132], [-3.1934807027400183, -3.1934807027400183, 0.0], [-1.3851458723969812, -1.3851458723969812, 0.0], [-0.8793668608134648, -3.699259714323534, -1.5067347103018132], [0.9093867647282896, -5.488013339865288, -1.5067347103018132], [0.0, 0.0, 0.0], [-2.2893132875684996, -2.2893132875684996, -1.5067347103018132], [0.015009951957412504, -4.593636527094412, 0.0], [2.304323239525912, -2.304323239525912, -1.5067347103018132]]}, "data": {"stress": [0.08404496024169811, 0.08404496024169811, 0.07626869867145107, -0.0, -0.0, 0.0025943695009091163], "doc": "Data from the output of the calculation", "volume": 127.1760712617135, "total_energy": -96.594084, "forces": [[0.019302, 0.019302, 0.0], [-0.019302, -0.019302, 0.0], [0.130294, -0.130294, 0.0], [-0.130294, 0.130294, 0.0], [0.070764, 0.070764, 0.0], [-0.070764, -0.070764, 0.0], [0.006517, -0.006517, 0.0], [-0.006517, 0.006517, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 3.7729}, "metadata": {"date.created": 1395241328.48226, "uuid": "711b2baa-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:08 2014", "user.username": "jkitchin", "atoms.resort": [2, 3, 4, 5, 6, 7, 8, 9, 0, 1, 10, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[4.608646479051824, -4.608646479051824, 0.0], [-4.578626575136999, -4.578626575136999, 0.0], [0.0, 0.0, -3.0134694206036263]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437636192647, "keywords": ["atat"], "forces": [[0.019302, 0.019302, 0.0], [-0.019302, -0.019302, 0.0], [0.130294, -0.130294, 0.0], [-0.130294, 0.130294, 0.0], [0.070764, 0.070764, 0.0], [-0.070764, -0.070764, 0.0], [0.006517, -0.006517, 0.0], [-0.006517, 0.006517, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "unique_id": "4409af67b8c3d699aa50d06f8eba6412"},
"7":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.4003230983914898, -3.2064608479709413, 0.0], [-1.4160303801461183, -6.022814326508549, 0.0], [3.706901546976311, -3.706901546976311, -1.4900791594661], [0.8998823993861197, -0.8998823993861197, -1.4900791594661], [-3.218288414919779, -3.218288414919779, 0.0], [-1.4042028131972808, -1.4042028131972808, 0.0], [-0.9051082226127196, -3.71738300550434, -1.4900791594661], [0.8894009408580912, -5.511892168975151, -1.4900791594661], [-2.31124561405853, -2.31124561405853, -1.4900791594661], [-0.007853640877314216, -4.614637587239745, 0.0], [2.3033919731812156, -2.3033919731812156, -1.4900791594661], [0.0, 0.0, 0.0]], "energy": -100.958788, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [5, 5, 10], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[4.606783946362431, -4.606783946362431, 0.0], [-4.62249122811706, -4.62249122811706, 0.0], [0.0, 0.0, -2.9801583189322]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ti", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.4003230983914898, -3.2064608479709413, 0.0], [-1.4160303801461183, -6.022814326508549, 0.0], [3.706901546976311, -3.706901546976311, -1.4900791594661], [0.8998823993861197, -0.8998823993861197, -1.4900791594661], [-3.218288414919779, -3.218288414919779, 0.0], [-1.4042028131972808, -1.4042028131972808, 0.0], [-0.9051082226127196, -3.71738300550434, -1.4900791594661], [0.8894009408580912, -5.511892168975151, -1.4900791594661], [-2.31124561405853, -2.31124561405853, -1.4900791594661], [-0.007853640877314216, -4.614637587239745, 0.0], [2.3033919731812156, -2.3033919731812156, -1.4900791594661], [0.0, 0.0, 0.0]]}, "data": {"stress": [0.08279858759454549, 0.08279858759454549, 0.07813007814809114, -0.0, -0.0, 0.0019625667777985597], "doc": "Data from the output of the calculation", "volume": 126.92386030188453, "total_energy": -100.958788, "forces": [[0.013, 0.013, 0.0], [-0.013, -0.013, 0.0], [0.020704, -0.020704, 0.0], [-0.020704, 0.020704, 0.0], [0.124494, 0.124494, 0.0], [-0.124494, -0.124494, 0.0], [0.042782, -0.042782, 0.0], [-0.042782, 0.042782, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 3.2622}, "metadata": {"date.created": 1395241328.638237, "uuid": "7132f8b6-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:08 2014", "user.username": "jkitchin", "atoms.resort": [1, 2, 3, 4, 5, 6, 7, 8, 0, 9, 10, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[4.606783946362431, -4.606783946362431, 0.0], [-4.62249122811706, -4.62249122811706, 0.0], [0.0, 0.0, -2.9801583189322]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 22, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437652348849, "keywords": ["atat"], "forces": [[0.013, 0.013, 0.0], [-0.013, -0.013, 0.0], [0.020704, -0.020704, 0.0], [-0.020704, 0.020704, 0.0], [0.124494, 0.124494, 0.0], [-0.124494, -0.124494, 0.0], [0.042782, -0.042782, 0.0], [-0.042782, 0.042782, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "unique_id": "cb4a25d0cfae28427a6fa98782a8bca2"},
"8":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.424583018449033, -3.189400134689772, 3.0035033691230852], [3.189400134689772, -1.4245830184490331, 3.0035033691230852], [3.6942992669883146, -3.6942992669883146, 1.5271199816862702], [0.9196838861504906, -0.9196838861504906, 1.5271199816862702], [1.3667614429695505, -3.2472217101692546, 0.0], [3.2472217101692546, -1.3667614429695505, 0.0], [3.6942992669883146, -3.6942992669883146, 4.4798867565599], [0.9196838861504906, -0.9196838861504906, 4.4798867565599], [2.3069915765694025, -2.3069915765694025, 1.4642355860868503], [0.0, 0.0, 0.0], [2.3069915765694025, -2.3069915765694025, 4.54277115215932], [0.0, 0.0, 3.0035033691230852]], "energy": -92.31377, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 5], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[0.0091054990341002, -4.604877654104705, 0.0], [4.604877654104705, -0.0091054990341003, 0.0], [0.0, 0.0, 6.0070067382461705]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ru", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.424583018449033, -3.189400134689772, 3.0035033691230852], [3.189400134689772, -1.4245830184490331, 3.0035033691230852], [3.6942992669883146, -3.6942992669883146, 1.5271199816862702], [0.9196838861504906, -0.9196838861504906, 1.5271199816862702], [1.3667614429695505, -3.2472217101692546, 0.0], [3.2472217101692546, -1.3667614429695505, 0.0], [3.6942992669883146, -3.6942992669883146, 4.4798867565599], [0.9196838861504906, -0.9196838861504906, 4.4798867565599], [2.3069915765694025, -2.3069915765694025, 1.4642355860868503], [0.0, 0.0, 0.0], [2.3069915765694025, -2.3069915765694025, 4.54277115215932], [0.0, 0.0, 3.0035033691230852]]}, "data": {"stress": [0.08284021844198731, 0.08284021844198731, 0.07414151840483225, -0.0, -0.0, 0.0019005948611193996], "doc": "Data from the output of the calculation", "volume": 127.37746838532074, "total_energy": -92.31377, "forces": [[0.059303, 0.059303, 0.0], [-0.059303, -0.059303, 0.0], [-0.016463, 0.016463, -0.006001], [0.016463, -0.016463, -0.006001], [-0.049948, -0.049948, 0.0], [0.049948, 0.049948, 0.0], [-0.016463, 0.016463, 0.006001], [0.016463, -0.016463, 0.006001], [0.0, 0.0, 0.000105], [0.0, 0.0, 0.0], [0.0, 0.0, -0.000105], [0.0, 0.0, 0.0]], "fermi_level": 4.4724}, "metadata": {"date.created": 1395241328.788249, "uuid": "7149dc8e-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:08 2014", "user.username": "jkitchin", "atoms.resort": [3, 4, 5, 6, 7, 8, 9, 10, 0, 1, 2, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[0.0091054990341002, -4.604877654104705, 0.0], [4.604877654104705, -0.0091054990341003, 0.0], [0.0, 0.0, 6.0070067382461705]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 44, 22], "pbc": [true, true, true], "timestamp": 14.233437661766072, "keywords": ["atat"], "forces": [[0.059303, 0.059303, 0.0], [-0.059303, -0.059303, 0.0], [-0.016463, 0.016463, -0.006001], [0.016463, -0.016463, -0.006001], [-0.049948, -0.049948, 0.0], [0.049948, 0.049948, 0.0], [-0.016463, 0.016463, 0.006001], [0.016463, -0.016463, 0.006001], [0.0, 0.0, 0.000105], [0.0, 0.0, 0.0], [0.0, 0.0, -0.000105], [0.0, 0.0, 0.0]], "unique_id": "f68dcd155dccae2982a099171b374505"},
"9":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3774217353494176, -3.269170174820915, 2.9360519792330138], [3.269170174820915, -1.3774217353494176, 2.9360519792330138], [3.700717690434584, -3.700717690434584, 1.4596403111094467], [0.9458742197357486, -0.9458742197357486, 1.4596403111094467], [1.3729805032899023, -3.27361140688043, 0.029060846584509394], [3.27361140688043, -1.3729805032899023, 0.029060846584509394], [3.696276458375069, -3.696276458375069, 4.366631443757951], [0.9503154517952639, -0.9503154517952639, 4.366631443757951], [0.0, 0.0, 5.821344243816942], [2.3232959550851664, -2.3232959550851664, 4.435271100315466], [0.0, 0.0, 2.8807378243884796], [2.3232959550851664, -2.3232959550851664, 1.5149544659539809]], "energy": -96.611697, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 5], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[0.0, -4.646591910170333, 0.0], [4.646591910170333, 0.0, 0.0], [0.0, 0.0, 5.860923053789947]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3774217353494176, -3.269170174820915, 2.9360519792330138], [3.269170174820915, -1.3774217353494176, 2.9360519792330138], [3.700717690434584, -3.700717690434584, 1.4596403111094467], [0.9458742197357486, -0.9458742197357486, 1.4596403111094467], [1.3729805032899023, -3.27361140688043, 0.029060846584509394], [3.27361140688043, -1.3729805032899023, 0.029060846584509394], [3.696276458375069, -3.696276458375069, 4.366631443757951], [0.9503154517952639, -0.9503154517952639, 4.366631443757951], [0.0, 0.0, 5.821344243816942], [2.3232959550851664, -2.3232959550851664, 4.435271100315466], [0.0, 0.0, 2.8807378243884796], [2.3232959550851664, -2.3232959550851664, 1.5149544659539809]]}, "data": {"stress": [0.07965872292051468, 0.07965872292051468, 0.08136877707538154, -0.0, -0.0, -0.0], "doc": "Data from the output of the calculation", "volume": 126.54211346969717, "total_energy": -96.611697, "forces": [[-0.032104, -0.032104, 0.022089], [0.032104, 0.032104, 0.022089], [-0.032104, 0.032104, -0.022089], [0.032104, -0.032104, -0.022089], [-0.057507, -0.057507, 0.028629], [0.057507, 0.057507, 0.028629], [-0.057507, 0.057507, -0.028629], [0.057507, -0.057507, -0.028629], [0.0, 0.0, -0.034494], [0.0, 0.0, 0.034494], [0.0, 0.0, -0.038975], [0.0, 0.0, 0.038975]], "fermi_level": 3.8758}, "metadata": {"date.created": 1395241328.883209, "uuid": "715859da-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:08 2014", "user.username": "jkitchin", "atoms.resort": [2, 3, 4, 5, 6, 7, 8, 9, 0, 1, 10, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[0.0, -4.646591910170333, 0.0], [4.646591910170333, 0.0, 0.0], [0.0, 0.0, 5.860923053789947]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 22, 22], "pbc": [true, true, true], "timestamp": 14.23343767118501, "keywords": ["atat"], "forces": [[-0.032104, -0.032104, 0.022089], [0.032104, 0.032104, 0.022089], [-0.032104, 0.032104, -0.022089], [0.032104, -0.032104, -0.022089], [-0.057507, -0.057507, 0.028629], [0.057507, 0.057507, 0.028629], [-0.057507, 0.057507, -0.028629], [0.057507, -0.057507, -0.028629], [0.0, 0.0, -0.034494], [0.0, 0.0, 0.034494], [0.0, 0.0, -0.038975], [0.0, 0.0, 0.038975]], "unique_id": "5e699adfcb1faa134d54bbb3d9a95209"},
"10":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3681955478415182, -3.2332037603139385, 2.9415149260053712], [3.2332037603139385, -1.368195547841518, 2.9415149260053712], [3.693117445479762, -3.693117445479762, 1.4764856752489857], [0.9082818626756947, -0.9082818626756947, 1.4764856752489857], [1.3681955478415182, -3.2332037603139385, 0.011456424492600134], [3.2332037603139385, -1.368195547841518, 0.011456424492600134], [3.6929714363785497, -3.6929714363785497, 4.429457025746957], [0.9084278717769066, -0.9084278717769065, 4.429457025746957], [2.3006996540777283, -2.3006996540777283, 4.429457025746957], [0.0, 0.0, 2.9427622899365895], [2.3006996540777283, -2.3006996540777283, 1.4764856752489857], [0.0, 0.0, 0.010209060561381818]], "energy": -100.815742, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 5], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[-0.0278122767123925, -4.629211584867849, 0.0], [4.629211584867849, 0.0278122767123926, 0.0], [0.0, 0.0, 5.905942700995943]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ti", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3681955478415182, -3.2332037603139385, 2.9415149260053712], [3.2332037603139385, -1.368195547841518, 2.9415149260053712], [3.693117445479762, -3.693117445479762, 1.4764856752489857], [0.9082818626756947, -0.9082818626756947, 1.4764856752489857], [1.3681955478415182, -3.2332037603139385, 0.011456424492600134], [3.2332037603139385, -1.368195547841518, 0.011456424492600134], [3.6929714363785497, -3.6929714363785497, 4.429457025746957], [0.9084278717769066, -0.9084278717769065, 4.429457025746957], [2.3006996540777283, -2.3006996540777283, 4.429457025746957], [0.0, 0.0, 2.9427622899365895], [2.3006996540777283, -2.3006996540777283, 1.4764856752489857], [0.0, 0.0, 0.010209060561381818]]}, "data": {"stress": [0.08011445899062872, 0.08011445899062872, 0.08082014866606559, -0.0, -0.0, -0.0028734522164285026], "doc": "Data from the output of the calculation", "volume": 126.5574207187979, "total_energy": -100.815742, "forces": [[-0.005345, -0.005345, 0.039745], [0.005345, 0.005345, 0.039745], [0.006688, -0.006688, 0.0], [-0.006688, 0.006688, 0.0], [-0.005345, -0.005345, -0.039745], [0.005345, 0.005345, -0.039745], [-0.055281, 0.055281, 0.0], [0.055281, -0.055281, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.080438], [0.0, 0.0, 0.0], [0.0, 0.0, 0.080438]], "fermi_level": 3.2124}, "metadata": {"date.created": 1395241329.009727, "uuid": "716ba828-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:09 2014", "user.username": "jkitchin", "atoms.resort": [1, 2, 3, 4, 5, 6, 7, 8, 0, 9, 10, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[-0.0278122767123925, -4.629211584867849, 0.0], [4.629211584867849, 0.0278122767123926, 0.0], [0.0, 0.0, 5.905942700995943]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 22, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437687150516, "keywords": ["atat"], "forces": [[-0.005345, -0.005345, 0.039745], [0.005345, 0.005345, 0.039745], [0.006688, -0.006688, 0.0], [-0.006688, 0.006688, 0.0], [-0.005345, -0.005345, -0.039745], [0.005345, 0.005345, -0.039745], [-0.055281, 0.055281, 0.0], [0.055281, -0.055281, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.080438], [0.0, 0.0, 0.0], [0.0, 0.0, 0.080438]], "unique_id": "96d33575be895b8b7171dd30fe90ce52"},
"11":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0], "positions": [[-3.212813130269984, -3.212813130269984, 0.0], [-1.4064909939643109, -1.4064909939643109, 0.0], [-0.9072501063748492, -3.712054017859446, -1.5055070595927122], [-3.712054017859446, -0.9072501063748492, -1.5055070595927122], [-2.3096520621171477, -2.3096520621171477, -1.5055070595927122], [0.0, 0.0, 0.0]], "energy": -48.114519, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 27, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 10], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[-0.0151920891931803, -4.604112035041115, 0.0], [-4.604112035041115, -0.0151920891931803, 0.0], [0.0, 0.0, -3.0110141191854245]], "symbols": ["O", "O", "O", "O", "Ru", "Ti"], "tags": [0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[-3.212813130269984, -3.212813130269984, 0.0], [-1.4064909939643109, -1.4064909939643109, 0.0], [-0.9072501063748492, -3.712054017859446, -1.5055070595927122], [-3.712054017859446, -0.9072501063748492, -1.5055070595927122], [-2.3096520621171477, -2.3096520621171477, -1.5055070595927122], [0.0, 0.0, 0.0]]}, "data": {"stress": [0.08439605745763487, 0.08439605745763487, 0.0743313975114103, -0.0, -0.0, 0.002657333817100009], "doc": "Data from the output of the calculation", "volume": 63.82632357313976, "total_energy": -48.114519, "forces": [[0.110963, 0.110963, 0.0], [-0.110963, -0.110963, 0.0], [0.0109, -0.0109, 0.0], [-0.0109, 0.0109, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 3.8389}, "metadata": {"date.created": 1395241329.182984, "uuid": "7186176c-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:09 2014", "user.username": "jkitchin", "atoms.resort": [1, 2, 3, 4, 0, 5], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[-0.0151920891931803, -4.604112035041115, 0.0], [-4.604112035041115, -0.0151920891931803, 0.0], [0.0, 0.0, -3.0110141191854245]], "numbers": [8, 8, 8, 8, 44, 22], "pbc": [true, true, true], "timestamp": 14.233437690938887, "keywords": ["atat"], "forces": [[0.110963, 0.110963, 0.0], [-0.110963, -0.110963, 0.0], [0.0109, -0.0109, 0.0], [-0.0109, 0.0109, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "unique_id": "a8900a7a1807a94ad502aa0f7b4e9236"},
"12":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3807804617340997, 1.384602262122751, 0.0], [3.1681072065364932, 3.1684774926938903, 0.0], [3.6770089744817294, 0.8851208964498732, -1.5266415765784835], [0.9005273921770108, 3.6688827638391155, -1.5266415765784835], [5.9642256781525385, 1.404463980585211, 0.0], [7.751552422954931, 3.18833921115635, 0.0], [8.231805492512018, 0.9040587094399863, -1.5266415765784835], [5.455323910207301, 3.6878205768292283, -1.5266415765784835], [2.256888867933534, 2.2834269941059184, -1.5266415765784835], [0.0, 0.0, 0.0], [6.875444016755497, 2.289514479173184, -1.5266415765784835], [4.564595689978976, 0.00314668113605845, 0.0]], "energy": -92.429397, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [10, 6, 3], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[0.0, 0.0, -3.053283153156967], [0.0031415047310791, 4.566648111006985, 0.0], [9.129191379957952, 0.0062933622721169, 0.0]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ru", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3807804617340997, 1.384602262122751, 0.0], [3.1681072065364932, 3.1684774926938903, 0.0], [3.6770089744817294, 0.8851208964498732, -1.5266415765784835], [0.9005273921770108, 3.6688827638391155, -1.5266415765784835], [5.9642256781525385, 1.404463980585211, 0.0], [7.751552422954931, 3.18833921115635, 0.0], [8.231805492512018, 0.9040587094399863, -1.5266415765784835], [5.455323910207301, 3.6878205768292283, -1.5266415765784835], [2.256888867933534, 2.2834269941059184, -1.5266415765784835], [0.0, 0.0, 0.0], [6.875444016755497, 2.289514479173184, -1.5266415765784835], [4.564595689978976, 0.00314668113605845, 0.0]]}, "data": {"stress": [0.08724365735470742, 0.0873745916751924, 0.07035125131872888, -0.0, -0.0, 0.0012780108429071334], "doc": "Data from the output of the calculation", "volume": 127.29071758759888, "total_energy": -92.429397, "forces": [[0.053945, 0.036698, 0.0], [-0.072223, -0.145664, 0.0], [-0.004763, -0.020163, 0.0], [-0.072563, 0.057016, 0.0], [0.072223, 0.145664, 0.0], [-0.053945, -0.036698, 0.0], [0.072563, -0.057016, 0.0], [0.004763, 0.020163, 0.0], [-0.050885, 0.140865, 0.0], [0.0, 0.0, 0.0], [0.050885, -0.140865, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 4.397}, "metadata": {"date.created": 1395241329.35604, "uuid": "71a07f80-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:09 2014", "user.username": "jkitchin", "atoms.resort": [3, 4, 5, 6, 7, 8, 9, 10, 0, 1, 2, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[0.0, 0.0, -3.053283153156967], [0.0031415047310791, 4.566648111006985, 0.0], [9.129191379957952, 0.0062933622721169, 0.0]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 44, 22], "pbc": [true, true, true], "timestamp": 14.233437699710652, "keywords": ["atat"], "forces": [[0.053945, 0.036698, 0.0], [-0.072223, -0.145664, 0.0], [-0.004763, -0.020163, 0.0], [-0.072563, 0.057016, 0.0], [0.072223, 0.145664, 0.0], [-0.053945, -0.036698, 0.0], [0.072563, -0.057016, 0.0], [0.004763, 0.020163, 0.0], [-0.050885, 0.140865, 0.0], [0.0, 0.0, 0.0], [0.050885, -0.140865, 0.0], [0.0, 0.0, 0.0]], "unique_id": "e1feacb03427826f91aa3643ed6fb822"},
"13":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3875357312036891, 1.4011550353822133, 0.0], [3.179120005903538, 3.1851616486367127, 0.0], [3.7009577120520536, 0.8904069156613008, -1.5067116469781971], [0.9010193020841152, 3.6871418344773397, -1.5067116469781971], [5.979058415871476, 1.392387101501928, 0.0], [7.791875884594927, 3.209238687246579, 0.0], [8.261638790634786, 0.9144839542711669, -1.5067116469781971], [5.492541986751902, 3.6959097683576245, -1.5067116469781971], [9.144960864006205, 4.585592492586202, 0.0], [6.908553811223508, 2.2908377596107905, -1.5067116469781971], [4.577616602729639, 4.584502898449659, 0.0], [2.3024611152259524, 2.289748165474247, -1.5067116469781971]], "energy": -96.7699, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [10, 6, 3], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[0.0, 0.0, -3.0134232939563943], [0.0, 4.589509465950823, 0.0], [9.173436957274122, 0.0, 0.0]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3875357312036891, 1.4011550353822133, 0.0], [3.179120005903538, 3.1851616486367127, 0.0], [3.7009577120520536, 0.8904069156613008, -1.5067116469781971], [0.9010193020841152, 3.6871418344773397, -1.5067116469781971], [5.979058415871476, 1.392387101501928, 0.0], [7.791875884594927, 3.209238687246579, 0.0], [8.261638790634786, 0.9144839542711669, -1.5067116469781971], [5.492541986751902, 3.6959097683576245, -1.5067116469781971], [9.144960864006205, 4.585592492586202, 0.0], [6.908553811223508, 2.2908377596107905, -1.5067116469781971], [4.577616602729639, 4.584502898449659, 0.0], [2.3024611152259524, 2.289748165474247, -1.5067116469781971]]}, "data": {"stress": [0.08331794333901854, 0.08393489127698493, 0.07082569942491947, -0.0, -0.0, -0.0], "doc": "Data from the output of the calculation", "volume": 126.86986907946728, "total_energy": -96.7699, "forces": [[-0.027205, 0.011928, 0.0], [-0.00476, -0.00631, 0.0], [0.00476, -0.00631, 0.0], [-0.011981, 0.063052, 0.0], [0.011981, 0.063052, 0.0], [-0.018495, 0.024615, 0.0], [0.018495, 0.024615, 0.0], [0.027205, 0.011928, 0.0], [-0.114369, -0.119637, 0.0], [0.114369, -0.119637, 0.0], [-0.016195, 0.026352, 0.0], [0.016195, 0.026352, 0.0]], "fermi_level": 3.7619}, "metadata": {"date.created": 1395241329.514648, "uuid": "71b8b190-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:09 2014", "user.username": "jkitchin", "atoms.resort": [2, 3, 4, 5, 6, 7, 8, 9, 0, 1, 10, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[0.0, 0.0, -3.0134232939563943], [0.0, 4.589509465950823, 0.0], [9.173436957274122, 0.0, 0.0]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437713706714, "keywords": ["atat"], "forces": [[-0.027205, 0.011928, 0.0], [-0.00476, -0.00631, 0.0], [0.00476, -0.00631, 0.0], [-0.011981, 0.063052, 0.0], [0.011981, 0.063052, 0.0], [-0.018495, 0.024615, 0.0], [0.018495, 0.024615, 0.0], [0.027205, 0.011928, 0.0], [-0.114369, -0.119637, 0.0], [0.114369, -0.119637, 0.0], [-0.016195, 0.026352, 0.0], [0.016195, 0.026352, 0.0]], "unique_id": "9ccdcb03dc481d87e9764a8a637610ec"},
"14":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.4119184362347257, 1.4141780174103775, 0.0], [3.216589657500517, 3.2148321188893263, 0.0], [3.7190218528921775, 0.9190336101084637, -1.487790234378809], [0.9094862408430653, 3.70997652619124, -1.487790234378809], [6.020000764224438, 1.4016486540802566, 0.0], [7.842816587895332, 3.250070932198745, 0.0], [8.327888886494335, 0.9144132502565232, -1.487790234378809], [5.534928465625436, 3.7373063360224785, -1.487790234378809], [6.931408676059885, 2.325859793139501, -1.487790234378809], [4.605841617739843, 4.618626599825558, 0.0], [2.3142540468676214, 2.314505068149852, -1.487790234378809], [0.022666475995399227, 0.01038353647414589, 0.0]], "energy": -101.013917, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [10, 6, 3], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[0.0, 0.0, -2.975580468757618], [0.0113534645429789, 4.6176554113100545, 0.0], [9.234309258384528, 0.0227094499792982, 0.0]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ti", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.4119184362347257, 1.4141780174103775, 0.0], [3.216589657500517, 3.2148321188893263, 0.0], [3.7190218528921775, 0.9190336101084637, -1.487790234378809], [0.9094862408430653, 3.70997652619124, -1.487790234378809], [6.020000764224438, 1.4016486540802566, 0.0], [7.842816587895332, 3.250070932198745, 0.0], [8.327888886494335, 0.9144132502565232, -1.487790234378809], [5.534928465625436, 3.7373063360224785, -1.487790234378809], [6.931408676059885, 2.325859793139501, -1.487790234378809], [4.605841617739843, 4.618626599825558, 0.0], [2.3142540468676214, 2.314505068149852, -1.487790234378809], [0.022666475995399227, 0.01038353647414589, 0.0]]}, "data": {"stress": [0.08636427279869202, 0.08641995327695719, 0.07584137393830183, -0.0, -0.0, 0.00035612787006541905], "doc": "Data from the output of the calculation", "volume": 126.88053738639223, "total_energy": -101.013917, "forces": [[0.012862, 0.014471, 0.0], [-0.012862, -0.014471, 0.0], [0.021145, -0.019928, 0.0], [-0.021145, 0.019928, 0.0], [0.17713, 0.134573, 0.0], [-0.17713, -0.134573, 0.0], [-0.001524, -0.018779, 0.0], [0.001524, 0.018779, 0.0], [0.0, 0.0, 0.0], [0.040357, 0.032752, 0.0], [0.0, 0.0, 0.0], [-0.040357, -0.032752, 0.0]], "fermi_level": 3.3898}, "metadata": {"date.created": 1395241329.648346, "uuid": "71cd1a18-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:09 2014", "user.username": "jkitchin", "atoms.resort": [1, 2, 3, 4, 5, 6, 7, 8, 0, 9, 10, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[0.0, 0.0, -2.975580468757618], [0.0113534645429789, 4.6176554113100545, 0.0], [9.234309258384528, 0.0227094499792982, 0.0]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 22, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437729375934, "keywords": ["atat"], "forces": [[0.012862, 0.014471, 0.0], [-0.012862, -0.014471, 0.0], [0.021145, -0.019928, 0.0], [-0.021145, 0.019928, 0.0], [0.17713, 0.134573, 0.0], [-0.17713, -0.134573, 0.0], [-0.001524, -0.018779, 0.0], [0.001524, 0.018779, 0.0], [0.0, 0.0, 0.0], [0.040357, 0.032752, 0.0], [0.0, 0.0, 0.0], [-0.040357, -0.032752, 0.0]], "unique_id": "b8ddc426752b777753be3354fdc66014"},
"15":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[-3.190706661635979, 1.3716794039099973, 0.0], [-1.390099526275343, 3.1722865392706323, 0.0], [-0.9013734040029266, 0.894040708571333, 1.52162152207849], [-3.66834535697461, 3.6610126615431144, 1.52162152207849], [-7.745615467792229, -3.183229402246252, 0.0], [-5.9691667968972775, -1.4067807313513017, 0.0], [-0.881905949705077, 5.458104049276891, 1.52162152207849], [0.8957179837309144, 3.6804801158408984, 1.52162152207849], [1.403911560301181, 5.966297625847157, 0.0], [3.2045186956617187, 7.7669047612076945, 0.0], [-5.463332791130245, 0.8944673869899264, 1.52162152207849], [-3.6679186785559845, -0.9009467255842356, 1.52162152207849], [-2.2955874776320715, 2.2667985879139043, 1.52162152207849], [-4.560623623391131, 0.0017624421548445568, 0.0], [4.574435657416969, 9.136821722962944, 0.0], [2.30939951165791, 6.871785577203886, 1.52162152207849], [0.00690601701287008, 4.569292082558846, 0.0], [-6.857391132344802, -2.2950050667988258, 1.52162152207849]], "energy": -140.96856, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 82, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [4, 4, 11], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[4.583104116584684, 9.14549018213066, 0.0], [-9.14549018213066, -4.583104116584684, 0.0], [0.0, 0.0, 3.04324304415698]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ru", "Ru", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[-3.190706661635979, 1.3716794039099973, 0.0], [-1.390099526275343, 3.1722865392706323, 0.0], [-0.9013734040029266, 0.894040708571333, 1.52162152207849], [-3.66834535697461, 3.6610126615431144, 1.52162152207849], [-7.745615467792229, -3.183229402246252, 0.0], [-5.9691667968972775, -1.4067807313513017, 0.0], [-0.881905949705077, 5.458104049276891, 1.52162152207849], [0.8957179837309144, 3.6804801158408984, 1.52162152207849], [1.403911560301181, 5.966297625847157, 0.0], [3.2045186956617187, 7.7669047612076945, 0.0], [-5.463332791130245, 0.8944673869899264, 1.52162152207849], [-3.6679186785559845, -0.9009467255842356, 1.52162152207849], [-2.2955874776320715, 2.2667985879139043, 1.52162152207849], [-4.560623623391131, 0.0017624421548445568, 0.0], [4.574435657416969, 9.136821722962944, 0.0], [2.30939951165791, 6.871785577203886, 1.52162152207849], [0.00690601701287008, 4.569292082558846, 0.0], [-6.857391132344802, -2.2950050667988258, 1.52162152207849]]}, "data": {"stress": [0.08799224490337784, 0.08799224490337784, 0.0706331177460862, -0.0, -0.0, 0.0008403127261824383], "doc": "Data from the output of the calculation", "volume": 190.61397642566178, "total_energy": -140.96856, "forces": [[0.003672, 0.003672, 0.0], [-0.073222, -0.073222, 0.0], [0.06796, -0.055722, 0.0], [-0.055722, 0.06796, 0.0], [-0.007787, -0.007787, 0.0], [0.007787, 0.007787, 0.0], [0.009155, -0.009155, 0.0], [-0.009155, 0.009155, 0.0], [0.073222, 0.073222, 0.0], [-0.003672, -0.003672, 0.0], [0.055722, -0.06796, 0.0], [-0.06796, 0.055722, 0.0], [-0.016209, -0.016209, 0.0], [0.080925, 0.080925, 0.0], [-0.080925, -0.080925, 0.0], [0.016209, 0.016209, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 4.2069}, "metadata": {"date.created": 1395241329.795866, "uuid": "71e39cac-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:09 2014", "user.username": "jkitchin", "atoms.resort": [4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 0, 1, 2, 3, 16, 17], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[4.583104116584684, 9.14549018213066, 0.0], [-9.14549018213066, -4.583104116584684, 0.0], [0.0, 0.0, 3.04324304415698]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 44, 44, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437740215066, "keywords": ["atat"], "forces": [[0.003672, 0.003672, 0.0], [-0.073222, -0.073222, 0.0], [0.06796, -0.055722, 0.0], [-0.055722, 0.06796, 0.0], [-0.007787, -0.007787, 0.0], [0.007787, 0.007787, 0.0], [0.009155, -0.009155, 0.0], [-0.009155, 0.009155, 0.0], [0.073222, 0.073222, 0.0], [-0.003672, -0.003672, 0.0], [0.055722, -0.06796, 0.0], [-0.06796, 0.055722, 0.0], [-0.016209, -0.016209, 0.0], [0.080925, 0.080925, 0.0], [-0.080925, -0.080925, 0.0], [0.016209, 0.016209, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "unique_id": "8f105c7c339ac5fa3ed969eeb37b2043"},
"16":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.4360162471719868, 1.4360162471719868, 0.0], [3.193382626360611, 3.193382626360611, 0.0], [3.70359500019055, 0.925803873342048, -1.5317031100934644], [0.9280264879154465, -0.9280264879154136, -4.504411221066985], [1.3454220785353912, 1.3454220785353912, -2.9727081109735414], [3.2861994095706053, -1.3476446931087898, 0.0], [3.70359500019055, 0.9258038733420151, 1.531703110093444], [0.9280264879154465, -0.9280264879154463, -1.441005000880077], [2.3146994367662987, 2.3146994367662983, -1.5410568029350042], [0.0, 0.0, -2.972708110973542], [2.3169220513396978, -2.3169220513396978, -1.4316513080385376], [0.0, 0.0, 0.0]], "energy": -92.32326, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 6], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[0.0022226145733986, -4.6316214881059965, -2.972708110973542], [-0.0022226145733986, 4.6316214881059965, -2.972708110973542], [4.6316214881059965, -0.0022226145733986, 2.972708110973542]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ru", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.4360162471719868, 1.4360162471719868, 0.0], [3.193382626360611, 3.193382626360611, 0.0], [3.70359500019055, 0.925803873342048, -1.5317031100934644], [0.9280264879154465, -0.9280264879154136, -4.504411221066985], [1.3454220785353912, 1.3454220785353912, -2.9727081109735414], [3.2861994095706053, -1.3476446931087898, 0.0], [3.70359500019055, 0.9258038733420151, 1.531703110093444], [0.9280264879154465, -0.9280264879154463, -1.441005000880077], [2.3146994367662987, 2.3146994367662983, -1.5410568029350042], [0.0, 0.0, -2.972708110973542], [2.3169220513396978, -2.3169220513396978, -1.4316513080385376], [0.0, 0.0, 0.0]]}, "data": {"stress": [0.08272647323002631, 0.08272647323002631, 0.08074065684102522, -0.0, -0.0, 0.0009560677031923802], "doc": "Data from the output of the calculation", "volume": 127.54054957447902, "total_energy": -92.32326, "forces": [[0.088525, 0.088525, 0.0], [-0.088525, -0.088525, 0.0], [0.000492, -0.000492, 0.032647], [-0.000492, 0.000492, 0.032647], [-0.007983, -0.007983, 0.0], [0.007983, 0.007983, 0.0], [0.000492, -0.000492, -0.032647], [-0.000492, 0.000492, -0.032647], [0.0, 0.0, -0.029054], [0.0, 0.0, 0.0], [0.0, 0.0, 0.029054], [0.0, 0.0, 0.0]], "fermi_level": 4.4926}, "metadata": {"date.created": 1395241329.962235, "uuid": "71fcfeea-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:09 2014", "user.username": "jkitchin", "atoms.resort": [3, 4, 5, 6, 7, 8, 9, 10, 0, 1, 2, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[0.0022226145733986, -4.6316214881059965, -2.972708110973542], [-0.0022226145733986, 4.6316214881059965, -2.972708110973542], [4.6316214881059965, -0.0022226145733986, 2.972708110973542]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 44, 22], "pbc": [true, true, true], "timestamp": 14.233437746711507, "keywords": ["atat"], "forces": [[0.088525, 0.088525, 0.0], [-0.088525, -0.088525, 0.0], [0.000492, -0.000492, 0.032647], [-0.000492, 0.000492, 0.032647], [-0.007983, -0.007983, 0.0], [0.007983, 0.007983, 0.0], [0.000492, -0.000492, -0.032647], [-0.000492, 0.000492, -0.032647], [0.0, 0.0, -0.029054], [0.0, 0.0, 0.0], [0.0, 0.0, 0.029054], [0.0, 0.0, 0.0]], "unique_id": "c7337dabb976646c5099f12978683c46"},
"17":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[-3.2011541256779084, 1.395743664338697, 0.0], [-1.4015502560626403, 3.195347533953965, 0.0], [-0.9026485463103909, 0.8961987976081911, 1.4912720331487999], [-3.7006989924084137, 3.6942492437062144, 1.4912720331487999], [-7.816405393288631, -3.2195076032720262, 0.0], [-6.016801523673462, -1.4199037336568567, 0.0], [-0.8841187629490954, 5.51162637098606, 1.4912720331487999], [0.9147285809694545, 3.7127790270675107, 1.4912720331487999], [1.3981626854983178, 5.995060475514923, 0.0], [3.2470552431545086, 7.843953033171113, 0.0], [-5.524497997073217, 0.9034401377384516, 1.4912720331487999], [-3.6934576522781533, -0.9276002070566114, 1.4912720331487999], [-4.608977824675636, -0.012080034659030847, 0.0], [2.3226089643264625, 6.919506754343068, 1.4912720331487999], [-0.0014048378138715734, 4.595492952202734, 0.0], [-2.2949032229517767, 2.3019945670648276, 1.4912720331487999], [-6.923052426399593, -2.326154636382988, 1.4912720331487999], [-9.2165508115375, -4.619653021520893, 0.0]], "energy": -149.515782, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 82, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [4, 4, 11], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[4.633137893993796, 9.230035684010401, 0.0], [-9.230035684010401, -4.633137893993796, 0.0], [0.0, 0.0, 2.9825440662975997]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ti", "Ti", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[-3.2011541256779084, 1.395743664338697, 0.0], [-1.4015502560626403, 3.195347533953965, 0.0], [-0.9026485463103909, 0.8961987976081911, 1.4912720331487999], [-3.7006989924084137, 3.6942492437062144, 1.4912720331487999], [-7.816405393288631, -3.2195076032720262, 0.0], [-6.016801523673462, -1.4199037336568567, 0.0], [-0.8841187629490954, 5.51162637098606, 1.4912720331487999], [0.9147285809694545, 3.7127790270675107, 1.4912720331487999], [1.3981626854983178, 5.995060475514923, 0.0], [3.2470552431545086, 7.843953033171113, 0.0], [-5.524497997073217, 0.9034401377384516, 1.4912720331487999], [-3.6934576522781533, -0.9276002070566114, 1.4912720331487999], [-4.608977824675636, -0.012080034659030847, 0.0], [2.3226089643264625, 6.919506754343068, 1.4912720331487999], [-0.0014048378138715734, 4.595492952202734, 0.0], [-2.2949032229517767, 2.3019945670648276, 1.4912720331487999], [-6.923052426399593, -2.326154636382988, 1.4912720331487999], [-9.2165508115375, -4.619653021520893, 0.0]]}, "data": {"stress": [0.08376343709719074, 0.08376343709719074, 0.07776390145278114, -0.0, -0.0, -0.0006090711569361676], "doc": "Data from the output of the calculation", "volume": 190.07035132935735, "total_energy": -149.515782, "forces": [[0.01631, 0.01631, 0.0], [0.015766, 0.015766, 0.0], [0.037478, -0.029816, 0.0], [-0.029816, 0.037478, 0.0], [-0.015766, -0.015766, 0.0], [-0.01631, -0.01631, 0.0], [0.029816, -0.037478, 0.0], [-0.037478, 0.029816, 0.0], [0.170677, 0.170677, 0.0], [-0.170677, -0.170677, 0.0], [-0.022609, 0.022609, 0.0], [0.022609, -0.022609, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.05395, -0.05395, 0.0], [-0.035703, -0.035703, 0.0], [0.035703, 0.035703, 0.0], [0.05395, 0.05395, 0.0]], "fermi_level": 3.4115}, "metadata": {"date.created": 1395241330.134846, "uuid": "7217557e-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:10 2014", "user.username": "jkitchin", "atoms.resort": [2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 0, 1, 14, 15, 16, 17], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[4.633137893993796, 9.230035684010401, 0.0], [-9.230035684010401, -4.633137893993796, 0.0], [0.0, 0.0, 2.9825440662975997]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 22, 22, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437758866643, "keywords": ["atat"], "forces": [[0.01631, 0.01631, 0.0], [0.015766, 0.015766, 0.0], [0.037478, -0.029816, 0.0], [-0.029816, 0.037478, 0.0], [-0.015766, -0.015766, 0.0], [-0.01631, -0.01631, 0.0], [0.029816, -0.037478, 0.0], [-0.037478, 0.029816, 0.0], [0.170677, 0.170677, 0.0], [-0.170677, -0.170677, 0.0], [-0.022609, 0.022609, 0.0], [0.022609, -0.022609, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [-0.05395, -0.05395, 0.0], [-0.035703, -0.035703, 0.0], [0.035703, 0.035703, 0.0], [0.05395, 0.05395, 0.0]], "unique_id": "10860a6067d848d62d455d055272b801"},
"18":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.386032753936604, 1.3860327539366042, -0.04290865831406787], [3.260318458535715, 3.2603184585357146, -0.04290865831406743], [3.7092083601727635, 0.9371428522995555, -1.514035608344606], [0.9371428522995554, -0.9371428522995551, -4.456289508405682], [1.3724937000452564, 1.3724937000452568, -2.932665482497697], [3.2738575124270626, -1.3724937000452893, 0.009588417563400675], [3.695669306281416, 0.9506819061909026, 1.4807153675939184], [0.9506819061909032, -0.95068190619087, -1.4615385324671375], [0.0, 0.0, -2.9202841083738202], [2.3231756062361595, -2.323175606236159, -1.4491571583432818], [0.0, 0.0, -5.839837110308077], [2.3231756062361595, 2.3231756062361595, -1.4264562602164614]], "energy": -96.660874, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 6], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[0.0, -4.646351212472319, -2.942253900061077], [0.0, 4.646351212472319, -2.942253900061077], [4.646351212472319, 0.0, 2.942253900061077]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.386032753936604, 1.3860327539366042, -0.04290865831406787], [3.260318458535715, 3.2603184585357146, -0.04290865831406743], [3.7092083601727635, 0.9371428522995555, -1.514035608344606], [0.9371428522995554, -0.9371428522995551, -4.456289508405682], [1.3724937000452564, 1.3724937000452568, -2.932665482497697], [3.2738575124270626, -1.3724937000452893, 0.009588417563400675], [3.695669306281416, 0.9506819061909026, 1.4807153675939184], [0.9506819061909032, -0.95068190619087, -1.4615385324671375], [0.0, 0.0, -2.9202841083738202], [2.3231756062361595, -2.323175606236159, -1.4491571583432818], [0.0, 0.0, -5.839837110308077], [2.3231756062361595, 2.3231756062361595, -1.4264562602164614]]}, "data": {"stress": [0.08273644715719451, 0.08273644715719451, 0.08524641900906188, -0.0, -0.0, -0.0], "doc": "Data from the output of the calculation", "volume": 127.03816498881211, "total_energy": -96.660874, "forces": [[-0.027215, -0.027215, -0.032512], [0.027215, 0.027215, -0.032512], [-0.027215, 0.027215, -0.032512], [0.027215, -0.027215, -0.032512], [-0.043398, -0.043398, -0.017821], [0.043398, 0.043398, -0.017821], [-0.043398, 0.043398, -0.017821], [0.043398, -0.043398, -0.017821], [0.0, 0.0, 0.042356], [0.0, 0.0, 0.042356], [0.0, 0.0, 0.058311], [0.0, 0.0, 0.058311]], "fermi_level": 3.895}, "metadata": {"date.created": 1395241330.265556, "uuid": "722b47fa-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:10 2014", "user.username": "jkitchin", "atoms.resort": [2, 3, 4, 5, 6, 7, 8, 9, 0, 1, 10, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[0.0, -4.646351212472319, -2.942253900061077], [0.0, 4.646351212472319, -2.942253900061077], [4.646351212472319, 0.0, 2.942253900061077]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437769341108, "keywords": ["atat"], "forces": [[-0.027215, -0.027215, -0.032512], [0.027215, 0.027215, -0.032512], [-0.027215, 0.027215, -0.032512], [0.027215, -0.027215, -0.032512], [-0.043398, -0.043398, -0.017821], [0.043398, 0.043398, -0.017821], [-0.043398, 0.043398, -0.017821], [0.043398, -0.043398, -0.017821], [0.0, 0.0, 0.042356], [0.0, 0.0, 0.042356], [0.0, 0.0, 0.058311], [0.0, 0.0, 0.058311]], "unique_id": "5dd08eafcaedda4da9cac09fd9558641"},
"19":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3719338069421632, -3.2537434390341167, 2.9519583986145], [3.2537434390341167, -1.3719338069421632, 2.9519583986145], [3.710574539194383, -3.710574539194383, 1.4849508857658897], [0.9151027067818965, -0.9151027067818965, 1.4849508857658897], [1.3977359162062433, -3.2279413297700366, 5.939803543063622], [3.2279413297700366, -1.3977359162062433, 5.939803543063622], [3.684772429930303, -3.684772429930303, 4.472796030215075], [0.9409048160459768, -0.9409048160459768, 4.472796030215075], [1.3719338069421632, -3.2537434390341167, 0.017943372917342562], [3.2537434390341167, -1.3719338069421632, 0.017943372917342562], [3.684772429930303, -3.684772429930303, 7.406811055912233], [0.9409048160459768, -0.9409048160459768, 7.406811055912233], [0.0, 0.0, 3.009789431872834], [2.31283862298814, -2.31283862298814, 4.4149649969567415], [0.0, 0.0, 8.869817654254474], [2.31283862298814, -2.31283862298814, 7.464642089170567], [2.31283862298814, -2.31283862298814, 1.4849508857658897], [0.0, 0.0, 5.939803543063622]], "energy": -140.471713, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 82, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 4], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[0.0, -4.62567724597628, 0.0], [4.62567724597628, 0.0, 0.0], [0.0, 0.0, 8.909705314595465]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ru", "Ru", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3719338069421632, -3.2537434390341167, 2.9519583986145], [3.2537434390341167, -1.3719338069421632, 2.9519583986145], [3.710574539194383, -3.710574539194383, 1.4849508857658897], [0.9151027067818965, -0.9151027067818965, 1.4849508857658897], [1.3977359162062433, -3.2279413297700366, 5.939803543063622], [3.2279413297700366, -1.3977359162062433, 5.939803543063622], [3.684772429930303, -3.684772429930303, 4.472796030215075], [0.9409048160459768, -0.9409048160459768, 4.472796030215075], [1.3719338069421632, -3.2537434390341167, 0.017943372917342562], [3.2537434390341167, -1.3719338069421632, 0.017943372917342562], [3.684772429930303, -3.684772429930303, 7.406811055912233], [0.9409048160459768, -0.9409048160459768, 7.406811055912233], [0.0, 0.0, 3.009789431872834], [2.31283862298814, -2.31283862298814, 4.4149649969567415], [0.0, 0.0, 8.869817654254474], [2.31283862298814, -2.31283862298814, 7.464642089170567], [2.31283862298814, -2.31283862298814, 1.4849508857658897], [0.0, 0.0, 5.939803543063622]]}, "data": {"stress": [0.08115884400885887, 0.08115884400885887, 0.07957190980851041, -0.0, -0.0, -0.0], "doc": "Data from the output of the calculation", "volume": 190.63998440574883, "total_energy": -140.471713, "forces": [[-0.076884, -0.076884, 0.049239], [0.076884, 0.076884, 0.049239], [0.059125, -0.059125, 0.0], [-0.059125, 0.059125, 0.0], [0.059125, 0.059125, 0.0], [-0.059125, -0.059125, 0.0], [-0.076884, 0.076884, -0.049239], [0.076884, -0.076884, -0.049239], [-0.076884, -0.076884, -0.049239], [0.076884, 0.076884, -0.049239], [-0.076884, 0.076884, 0.049239], [0.076884, -0.076884, 0.049239], [0.0, 0.0, 0.137801], [0.0, 0.0, -0.137801], [0.0, 0.0, -0.137801], [0.0, 0.0, 0.137801], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 4.2401}, "metadata": {"date.created": 1395241330.430345, "uuid": "72446d16-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:10 2014", "user.username": "jkitchin", "atoms.resort": [4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 0, 1, 2, 3, 16, 17], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[0.0, -4.62567724597628, 0.0], [4.62567724597628, 0.0, 0.0], [0.0, 0.0, 8.909705314595465]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 44, 44, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437779547053, "keywords": ["atat"], "forces": [[-0.076884, -0.076884, 0.049239], [0.076884, 0.076884, 0.049239], [0.059125, -0.059125, 0.0], [-0.059125, 0.059125, 0.0], [0.059125, 0.059125, 0.0], [-0.059125, -0.059125, 0.0], [-0.076884, 0.076884, -0.049239], [0.076884, -0.076884, -0.049239], [-0.076884, -0.076884, -0.049239], [0.076884, 0.076884, -0.049239], [-0.076884, 0.076884, 0.049239], [0.076884, -0.076884, 0.049239], [0.0, 0.0, 0.137801], [0.0, 0.0, -0.137801], [0.0, 0.0, -0.137801], [0.0, 0.0, 0.137801], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "unique_id": "907e2d564babce5d0b8be1dd719bdded"},
"20":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3706465447638707, -3.2594426434923562, 2.9402823043709705], [3.2594426434923562, -1.3706465447638707, 2.9402823043709705], [3.683137628944259, -3.683137628944259, 1.473695975749716], [0.9469515593119681, -0.9469515593119681, 1.473695975749716], [1.4130966360956383, -3.216992552160588, 5.917249114496774], [3.216992552160588, -1.4130966360956383, 5.917249114496774], [3.7201974900716754, -3.7201974900716754, 4.415555778230147], [0.9098916981845517, -0.9098916981845517, 4.415555778230147], [1.359111483478043, -3.2709777047781845, 0.01976259220201677], [3.2709777047781845, -1.359111483478043, 0.01976259220201677], [3.694630449457554, -3.694630449457554, 7.363559004479675], [0.935458738798673, -0.935458738798673, 7.363559004479675], [2.3150445941281137, -2.3150445941281137, 4.420209365719663], [0.0, 0.0, 8.858393331481688], [2.3150445941281137, -2.3150445941281137, 7.463436308086927], [0.0, 0.0, 2.9082744714243396], [2.3150445941281137, -2.3150445941281137, 1.5438552947111637], [0.0, 0.0, 5.923181763054293]], "energy": -144.66724, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 82, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 4], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[-0.0060361164321611, -4.636125304688388, 0.0], [4.636125304688388, 0.0060361164321611, 0.0], [0.0, 0.0, 8.867948243945499]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ru", "Ti", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3706465447638707, -3.2594426434923562, 2.9402823043709705], [3.2594426434923562, -1.3706465447638707, 2.9402823043709705], [3.683137628944259, -3.683137628944259, 1.473695975749716], [0.9469515593119681, -0.9469515593119681, 1.473695975749716], [1.4130966360956383, -3.216992552160588, 5.917249114496774], [3.216992552160588, -1.4130966360956383, 5.917249114496774], [3.7201974900716754, -3.7201974900716754, 4.415555778230147], [0.9098916981845517, -0.9098916981845517, 4.415555778230147], [1.359111483478043, -3.2709777047781845, 0.01976259220201677], [3.2709777047781845, -1.359111483478043, 0.01976259220201677], [3.694630449457554, -3.694630449457554, 7.363559004479675], [0.935458738798673, -0.935458738798673, 7.363559004479675], [2.3150445941281137, -2.3150445941281137, 4.420209365719663], [0.0, 0.0, 8.858393331481688], [2.3150445941281137, -2.3150445941281137, 7.463436308086927], [0.0, 0.0, 2.9082744714243396], [2.3150445941281137, -2.3150445941281137, 1.5438552947111637], [0.0, 0.0, 5.923181763054293]]}, "data": {"stress": [0.08176336510765635, 0.08176336510765635, 0.08252759387127266, -0.0, -0.0, -0.0004642682093123861], "doc": "Data from the output of the calculation", "volume": 190.60432220399153, "total_energy": -144.66724, "forces": [[-0.053966, -0.053966, 0.057962], [0.053966, 0.053966, 0.057962], [-0.013319, 0.013319, -0.006923], [0.013319, -0.013319, -0.006923], [0.06159, 0.06159, -0.044189], [-0.06159, -0.06159, -0.044189], [-0.003195, 0.003195, -0.007994], [0.003195, -0.003195, -0.007994], [-0.080682, -0.080682, -0.049231], [0.080682, 0.080682, -0.049231], [-0.009318, 0.009318, -0.042469], [0.009318, -0.009318, -0.042469], [0.0, 0.0, -0.070968], [0.0, 0.0, 0.003371], [0.0, 0.0, 0.166134], [0.0, 0.0, -0.073998], [0.0, 0.0, 0.063443], [0.0, 0.0, 0.097706]], "fermi_level": 3.7909}, "metadata": {"date.created": 1395241330.582613, "uuid": "725ba800-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:10 2014", "user.username": "jkitchin", "atoms.resort": [3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 0, 1, 2, 15, 16, 17], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[-0.0060361164321611, -4.636125304688388, 0.0], [4.636125304688388, 0.0060361164321611, 0.0], [0.0, 0.0, 8.867948243945499]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 44, 22, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437791163839, "keywords": ["atat"], "forces": [[-0.053966, -0.053966, 0.057962], [0.053966, 0.053966, 0.057962], [-0.013319, 0.013319, -0.006923], [0.013319, -0.013319, -0.006923], [0.06159, 0.06159, -0.044189], [-0.06159, -0.06159, -0.044189], [-0.003195, 0.003195, -0.007994], [0.003195, -0.003195, -0.007994], [-0.080682, -0.080682, -0.049231], [0.080682, 0.080682, -0.049231], [-0.009318, 0.009318, -0.042469], [0.009318, -0.009318, -0.042469], [0.0, 0.0, -0.070968], [0.0, 0.0, 0.003371], [0.0, 0.0, 0.166134], [0.0, 0.0, -0.073998], [0.0, 0.0, 0.063443], [0.0, 0.0, 0.097706]], "unique_id": "4fcb4cf4ba7d28244f2b620da5a52f4b"},
"21":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3995304402446467, -3.2448722233462184, 2.9374093150376743], [3.2448722233462184, -1.3995304402446467, 2.9374093150376743], [3.702312016952029, -3.702312016952029, 1.46700672837883], [0.9420906466388362, -0.9420906466388362, 1.46700672837883], [1.3801106851565965, -3.2642919784342688, 5.87312070093531], [3.2642919784342688, -1.3801106851565965, 5.87312070093531], [3.702312016952029, -3.702312016952029, 4.407811901696456], [0.9420906466388362, -0.9420906466388362, 4.407811901696456], [1.3801106851565965, -3.2642919784342688, 0.0016979291399758622], [3.2642919784342688, -1.3801106851565965, 0.0016979291399758622], [3.7217317720400795, -3.7217317720400795, 7.343523287594154], [0.922670891550786, -0.922670891550786, 7.343523287594154], [0.0, 0.0, 2.9374093150376743], [2.3222013317954326, -2.3222013317954326, 7.343523287594154], [2.3222013317954326, -2.3222013317954326, 1.4347467064746338], [0.0, 0.0, 5.840860679031113], [2.3222013317954326, -2.3222013317954326, 4.4400719236006525], [0.0, 0.0, 0.03395795104417213]], "energy": -148.812621, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 82, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 4], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[0.0, -4.644402663590865, 0.0], [4.644402663590865, 0.0, 0.0], [0.0, 0.0, 8.81222794511296]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ti", "Ti", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3995304402446467, -3.2448722233462184, 2.9374093150376743], [3.2448722233462184, -1.3995304402446467, 2.9374093150376743], [3.702312016952029, -3.702312016952029, 1.46700672837883], [0.9420906466388362, -0.9420906466388362, 1.46700672837883], [1.3801106851565965, -3.2642919784342688, 5.87312070093531], [3.2642919784342688, -1.3801106851565965, 5.87312070093531], [3.702312016952029, -3.702312016952029, 4.407811901696456], [0.9420906466388362, -0.9420906466388362, 4.407811901696456], [1.3801106851565965, -3.2642919784342688, 0.0016979291399758622], [3.2642919784342688, -1.3801106851565965, 0.0016979291399758622], [3.7217317720400795, -3.7217317720400795, 7.343523287594154], [0.922670891550786, -0.922670891550786, 7.343523287594154], [0.0, 0.0, 2.9374093150376743], [2.3222013317954326, -2.3222013317954326, 7.343523287594154], [2.3222013317954326, -2.3222013317954326, 1.4347467064746338], [0.0, 0.0, 5.840860679031113], [2.3222013317954326, -2.3222013317954326, 4.4400719236006525], [0.0, 0.0, 0.03395795104417213]]}, "data": {"stress": [0.08033699365849847, 0.08033699365849847, 0.08534128990578091, -0.0, -0.0, -0.0], "doc": "Data from the output of the calculation", "volume": 190.0839522916458, "total_energy": -148.812621, "forces": [[-0.037824, -0.037824, 0.0], [0.037824, 0.037824, 0.0], [-0.005577, 0.005577, 0.053984], [0.005577, -0.005577, 0.053984], [-0.005577, -0.005577, 0.053984], [0.005577, 0.005577, 0.053984], [-0.005577, 0.005577, -0.053984], [0.005577, -0.005577, -0.053984], [-0.005577, -0.005577, -0.053984], [0.005577, 0.005577, -0.053984], [-0.037824, 0.037824, 0.0], [0.037824, -0.037824, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.052561], [0.0, 0.0, -0.052561], [0.0, 0.0, 0.052561], [0.0, 0.0, 0.052561]], "fermi_level": 3.3876}, "metadata": {"date.created": 1395241330.752359, "uuid": "72758f0e-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:10 2014", "user.username": "jkitchin", "atoms.resort": [2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 0, 1, 14, 15, 16, 17], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[0.0, -4.644402663590865, 0.0], [4.644402663590865, 0.0, 0.0], [0.0, 0.0, 8.81222794511296]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 22, 22, 22, 22], "pbc": [true, true, true], "timestamp": 14.23343780970657, "keywords": ["atat"], "forces": [[-0.037824, -0.037824, 0.0], [0.037824, 0.037824, 0.0], [-0.005577, 0.005577, 0.053984], [0.005577, -0.005577, 0.053984], [-0.005577, -0.005577, 0.053984], [0.005577, 0.005577, 0.053984], [-0.005577, 0.005577, -0.053984], [0.005577, -0.005577, -0.053984], [-0.005577, -0.005577, -0.053984], [0.005577, 0.005577, -0.053984], [-0.037824, 0.037824, 0.0], [0.037824, -0.037824, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, -0.052561], [0.0, 0.0, -0.052561], [0.0, 0.0, 0.052561], [0.0, 0.0, 0.052561]], "unique_id": "7f8daf4969b0d70dd0f764caa54ab582"},
"22":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3955483497827594, 1.3955483497827266, -0.024843331828259374], [3.2520901716231703, 3.2520901716231703, -0.024843331828280135], [3.7213267344905745, 0.926311786915355, -1.4803982006566598], [0.9041508558774919, -0.9041508558774924, -4.44119460196998], [1.3955483497827594, 1.3955483497827594, -2.9359530694850395], [3.229929240585307, -1.3733874187448634, 0.024843331828259263], [3.7145664092946356, 0.9330721121112944, 1.4803982006566603], [0.910911181073431, -0.9109111810734312, -1.4803982006566603], [2.3016583296651016, -2.301658329665101, -1.48039820065666], [0.0, 0.0, -5.905437414538114], [2.323819260702965, 2.3238192607029644, -1.48039820065666], [0.0, 0.0, -2.9769517894018462]], "energy": -100.873948, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "prec": "high", "nbands": 55, "sigma": 0.1, "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 6], "reciprocal": false, "xc": "PBE", "kpts_nintersections": null, "setups": {}, "txt": "-", "gamma": true}, "atoms": {"cell": [[-0.0221609310378634, -4.6254775903680665, -2.96079640131332], [0.0221609310378634, 4.6254775903680665, -2.96079640131332], [4.6254775903680665, 0.0221609310378634, 2.96079640131332]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ti", "Ti", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3955483497827594, 1.3955483497827266, -0.024843331828259374], [3.2520901716231703, 3.2520901716231703, -0.024843331828280135], [3.7213267344905745, 0.926311786915355, -1.4803982006566598], [0.9041508558774919, -0.9041508558774924, -4.44119460196998], [1.3955483497827594, 1.3955483497827594, -2.9359530694850395], [3.229929240585307, -1.3733874187448634, 0.024843331828259263], [3.7145664092946356, 0.9330721121112944, 1.4803982006566603], [0.910911181073431, -0.9109111810734312, -1.4803982006566603], [2.3016583296651016, -2.301658329665101, -1.48039820065666], [0.0, 0.0, -5.905437414538114], [2.323819260702965, 2.3238192607029644, -1.48039820065666], [0.0, 0.0, -2.9769517894018462]]}, "data": {"stress": [0.08202837946783333, 0.08202837946783333, 0.08312086777560385, -0.0, -0.0, -0.001822844416354337], "doc": "Data from the output of the calculation", "volume": 126.68982414457965, "total_energy": -100.873948, "forces": [[0.021279, 0.021279, 0.041323], [-0.021279, -0.021279, 0.041323], [0.035168, -0.035168, 0.0], [-0.035168, 0.035168, 0.0], [0.021279, 0.021279, -0.041323], [-0.021279, -0.021279, -0.041323], [0.000261, -0.000261, 0.0], [-0.000261, 0.000261, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.00532], [0.0, 0.0, 0.0], [0.0, 0.0, -0.00532]], "fermi_level": 3.1985}, "metadata": {"date.created": 1395241330.885597, "uuid": "7289e3aa-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:10 2014", "user.username": "jkitchin", "atoms.resort": [1, 2, 3, 4, 5, 6, 7, 8, 0, 9, 10, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[-0.0221609310378634, -4.6254775903680665, -2.96079640131332], [0.0221609310378634, 4.6254775903680665, -2.96079640131332], [4.6254775903680665, 0.0221609310378634, 2.96079640131332]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 22, 22, 22], "pbc": [true, true, true], "timestamp": 14.233437832964228, "keywords": ["atat"], "forces": [[0.021279, 0.021279, 0.041323], [-0.021279, -0.021279, 0.041323], [0.035168, -0.035168, 0.0], [-0.035168, 0.035168, 0.0], [0.021279, 0.021279, -0.041323], [-0.021279, -0.021279, -0.041323], [0.000261, -0.000261, 0.0], [-0.000261, 0.000261, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.00532], [0.0, 0.0, 0.0], [0.0, 0.0, -0.00532]], "unique_id": "eacd02800564b6e702b874ac3e2edba3"},
"23":
{"username": "jkitchin", "calculator_name": "vasp", "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "positions": [[1.3947364325981593, -3.2173828720447504, -3.0205791511761992], [3.2164432643146808, -1.4016487134246547, -3.0205791511761997], [3.677323655429064, 0.9120315317742528, -1.533034908626573], [0.9179686650617611, -0.9197180382546335, -4.5081233937258265], [1.3788490561761442, 1.3939622069442739, -3.0205791511761997], [3.2005558878926657, 3.2096963655643695, -3.0205791511761992], [3.677323655429064, 0.9120315317742528, -4.5081233937258265], [0.9179686650617611, -0.9197180382546335, -1.533034908626573], [2.293799747025506, 2.290458227491118, -1.5102895755880998], [0.0, 0.0, 0.0], [2.301492573465319, -2.298144733971499, -1.5102895755880998], [0.0, 0.0, -3.0205791511761997]], "energy": -92.246283, "calculator_parameters": {"incar": {"doc": "INCAR parameters", "nbands": 55, "sigma": 0.1, "prec": "high", "encut": 350.0}, "doc": "JSON representation of a VASP calculation.\n\nenergy is in eV\nforces are in eV/\\AA\nstress is in GPa (sxx, syy, szz,  syz, sxz, sxy)\nmagnetic moments are in Bohr-magneton\nThe density of states is reported with E_f at 0 eV.\nVolume is reported in \\AA^3\nCoordinates and cell parameters are reported in \\AA\n\nIf atom-projected dos are included they are in the form:\n{ados:{energy:data, {atom index: {orbital : dos}}}\n", "potcar": [["Ru", "potpaw_PBE/Ru/POTCAR", "dee616f2a1e7a5430bb588f1710bfea3001d54ea"], ["O", "potpaw_PBE/O/POTCAR", "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa"], ["Ti", "potpaw_PBE/Ti/POTCAR", "a29a4f0f14083cf90544a3cf1ae7fc220b31829c"]], "input": {"kpts": [6, 6, 6], "kpts_nintersections": null, "reciprocal": false, "setups": {}, "xc": "PBE", "txt": "-", "gamma": true}, "atoms": {"cell": [[0.0076928264398135, -4.588602961462617, -3.0205791511761997], [-0.0076928264398135, 4.588602961462617, -3.0205791511761997], [4.595292320490825, -0.0076865064803807, 0.0]], "symbols": ["O", "O", "O", "O", "O", "O", "O", "O", "Ru", "Ru", "Ru", "Ti"], "tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "pbc": [true, true, true], "positions": [[1.3947364325981593, -3.2173828720447504, -3.0205791511761992], [3.2164432643146808, -1.4016487134246547, -3.0205791511761997], [3.677323655429064, 0.9120315317742528, -1.533034908626573], [0.9179686650617611, -0.9197180382546335, -4.5081233937258265], [1.3788490561761442, 1.3939622069442739, -3.0205791511761997], [3.2005558878926657, 3.2096963655643695, -3.0205791511761992], [3.677323655429064, 0.9120315317742528, -4.5081233937258265], [0.9179686650617611, -0.9197180382546335, -1.533034908626573], [2.293799747025506, 2.290458227491118, -1.5102895755880998], [0.0, 0.0, 0.0], [2.301492573465319, -2.298144733971499, -1.5102895755880998], [0.0, 0.0, -3.0205791511761997]]}, "data": {"stress": [0.08518683134781342, 0.08554161105250442, 0.07187938428763065, -0.0, -0.0, 0.00222765603605189], "doc": "Data from the output of the calculation", "volume": 127.38333729298868, "total_energy": -92.246283, "forces": [[0.070609, 0.073748, 0.0], [-0.070652, -0.061308, 0.0], [-0.030608, 0.031355, -0.033864], [0.030608, -0.031355, 0.033864], [0.070652, 0.061308, 0.0], [-0.070609, -0.073748, 0.0], [-0.030608, 0.031355, 0.033864], [0.030608, -0.031355, -0.033864], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "fermi_level": 4.4216}, "metadata": {"date.created": 1395241331.050312, "uuid": "72a30682-af77-11e3-a6e6-003048f5e49e", "date.created.ascii": "Wed Mar 19 11:02:11 2014", "user.username": "jkitchin", "atoms.resort": [3, 4, 5, 6, 7, 8, 9, 10, 0, 1, 2, 11], "user.email": "jkitchin@andrew.cmu.edu", "user.fullname": "John Kitchin", "Ti.potential.path": "potpaw_PBE/Ti/POTCAR", "O.potential.git_hash": "9a0489b46120b0cad515d935f44b5fbe3a3b1dfa", "Ru.potential.path": "potpaw_PBE/Ru/POTCAR", "atoms.tags": [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0], "O.potential.path": "potpaw_PBE/O/POTCAR", "Ti.potential.git_hash": "a29a4f0f14083cf90544a3cf1ae7fc220b31829c", "Ru.potential.git_hash": "dee616f2a1e7a5430bb588f1710bfea3001d54ea"}}, "cell": [[0.0076928264398135, -4.588602961462617, -3.0205791511761997], [-0.0076928264398135, 4.588602961462617, -3.0205791511761997], [4.595292320490825, -0.0076865064803807, 0.0]], "numbers": [8, 8, 8, 8, 8, 8, 8, 8, 44, 44, 44, 22], "pbc": [true, true, true], "timestamp": 14.233437846420482, "keywords": ["atat"], "forces": [[0.070609, 0.073748, 0.0], [-0.070652, -0.061308, 0.0], [-0.030608, 0.031355, -0.033864], [0.030608, -0.031355, 0.033864], [0.070652, 0.061308, 0.0], [-0.070609, -0.073748, 0.0], [-0.030608, 0.031355, 0.033864], [0.030608, -0.031355, -0.033864], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0], [0.0, 0.0, 0.0]], "unique_id": "902c3b50e7c082b2335946097ed62729"},
"ids": [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23],
"nextid": 24}