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"structure_string": "B1 Pd2 Br1\n1.0\n0.000000 3.159354 3.159354\n3.159354 0.000000 3.159354\n3.159354 3.159354 0.000000\nB Pd Br\n1 2 1\ndirect\n0.250000 0.250000 0.250000 B\n0.750000 0.750000 0.750000 Pd\n0.500000 0.500000 0.500000 Pd\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
"nelements": 3,
"elements": [
"B",
"Pd",
"Br"
],
"chemical_system": "B-Br-Pd",
"density": 7.99211309473204,
"density_atomic": 0.06342129767975903,
"volume": 63.07029572617219,
"volume_molar": 9.495454965945884,
"formula_full": "B1 Pd2 Br1",
"formula_reduced": "BPd2Br",
"formula_anonymous": "ABC2",
"energy": -15.22348359,
"energy_per_atom": -3.8058708975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.68948359,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001599,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.640000Z",
"spacegroup": 216
},
{
"id": "mp-662553",
"created_at": "2022-09-04T14:40:27.994485Z",
"structure_string": "B16 Pb16 S40\n1.0\n9.746976 0.000000 0.000000\n0.000000 9.746976 0.000000\n0.000000 0.000000 15.762907\nB Pb S\n16 16 40\ndirect\n0.926330 0.771180 0.431228 B\n0.570136 0.592460 0.815887 B\n0.771180 0.926330 0.568772 B\n0.728820 0.426330 0.681228 B\n0.907540 0.070136 0.065887 B\n0.573670 0.271180 0.818772 B\n0.092460 0.929864 0.565887 B\n0.407540 0.429864 0.684113 B\n0.592460 0.570136 0.184113 B\n0.073670 0.228820 0.931228 B\n0.271180 0.573670 0.181228 B\n0.228820 0.073670 0.068772 B\n0.929864 0.092460 0.434113 B\n0.426330 0.728820 0.318772 B\n0.429864 0.407540 0.315887 B\n0.070136 0.907540 0.934113 B\n0.730182 0.450594 0.429007 Pb\n0.558245 0.856895 0.087640 Pb\n0.049406 0.230182 0.679007 Pb\n0.941755 0.356895 0.162360 Pb\n0.549406 0.269818 0.070993 Pb\n0.058245 0.643105 0.662360 Pb\n0.856895 0.558245 0.912360 Pb\n0.441755 0.143105 0.587640 Pb\n0.643105 0.058245 0.337640 Pb\n0.769818 0.950594 0.820993 Pb\n0.143105 0.441755 0.412360 Pb\n0.269818 0.549406 0.929007 Pb\n0.230182 0.049406 0.320993 Pb\n0.356895 0.941755 0.837640 Pb\n0.950594 0.769818 0.179007 Pb\n0.450594 0.730182 0.570993 Pb\n0.931782 0.932890 0.360013 S\n0.734383 0.594594 0.747891 S\n0.576281 0.750219 0.887817 S\n0.235407 0.235407 0.000000 S\n0.234383 0.905406 0.002109 S\n0.250219 0.923719 0.637817 S\n0.905406 0.234383 0.997891 S\n0.568218 0.432890 0.889987 S\n0.429023 0.883227 0.395084 S\n0.068218 0.067110 0.860013 S\n0.094594 0.765617 0.497891 S\n0.932890 0.931782 0.639987 S\n0.423719 0.249781 0.387817 S\n0.076281 0.749781 0.862183 S\n0.616773 0.929023 0.645084 S\n0.096087 0.096087 0.500000 S\n0.405406 0.265617 0.752109 S\n0.432890 0.568218 0.110013 S\n0.265617 0.405406 0.247891 S\n0.765617 0.094594 0.502109 S\n0.749781 0.076281 0.137817 S\n0.403913 0.596087 0.750000 S\n0.383227 0.070977 0.145084 S\n0.264593 0.735407 0.250000 S\n0.596087 0.403913 0.250000 S\n0.594594 0.734383 0.252109 S\n0.431782 0.567110 0.389987 S\n0.249781 0.423719 0.612183 S\n0.903913 0.903913 0.000000 S\n0.929023 0.616773 0.354916 S\n0.735407 0.264593 0.750000 S\n0.067110 0.068218 0.139987 S\n0.567110 0.431782 0.610013 S\n0.116773 0.570977 0.104916 S\n0.764593 0.764593 0.500000 S\n0.750219 0.576281 0.112183 S\n0.070977 0.383227 0.854916 S\n0.570977 0.116773 0.895084 S\n0.923719 0.250219 0.362183 S\n0.883227 0.429023 0.604916 S\n",
"nsites": 72,
"nelements": 3,
"elements": [
"B",
"Pb",
"S"
],
"chemical_system": "B-Pb-S",
"density": 5.290077281856648,
"density_atomic": 0.04807910667826855,
"volume": 1497.5319837326251,
"volume_molar": 12.52548388699986,
"formula_full": "B16 Pb16 S40",
"formula_reduced": "B2Pb2S5",
"formula_anonymous": "A2B2C5",
"energy": -387.02799652,
"energy_per_atom": -5.375388840555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -366.90799652,
"band_gap": 1.6658999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1712737,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.601000Z",
"spacegroup": 92
}
]
}