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"volume_molar": 32.36467210157308,
"formula_full": "Rb12 Pd4",
"formula_reduced": "Rb3Pd",
"formula_anonymous": "AB3",
"energy": -29.40311673,
"energy_per_atom": -1.837694795625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.40311673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.953389,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:33.164000Z",
"spacegroup": 204
},
{
"id": "mp-1350317",
"created_at": "2022-09-04T14:48:14.277320Z",
"structure_string": "Ba4 Ca12 Cu8 N16\n1.0\n8.208269 0.000000 0.000000\n0.000000 8.383349 0.000000\n0.000000 0.000000 12.496166\nBa Ca Cu N\n4 12 8 16\ndirect\n0.722335 0.736997 0.101635 Ba\n0.277665 0.236997 0.898365 Ba\n0.777665 0.736997 0.601635 Ba\n0.222335 0.236997 0.398365 Ba\n0.927091 0.357382 0.170590 Ca\n0.122741 0.914281 0.163958 Ca\n0.622741 0.414281 0.336042 Ca\n0.377259 0.914281 0.663958 Ca\n0.072909 0.857382 0.829410 Ca\n0.877259 0.414281 0.836042 Ca\n0.572909 0.357382 0.670590 Ca\n0.398516 0.630133 0.835468 Ca\n0.101484 0.630133 0.335468 Ca\n0.601484 0.130133 0.164532 Ca\n0.427091 0.857382 0.329410 Ca\n0.898516 0.130133 0.664532 Ca\n0.586834 0.098195 0.487244 Cu\n0.413166 0.598195 0.512756 Cu\n0.913166 0.098195 0.987244 Cu\n0.892814 0.408124 0.502781 Cu\n0.607186 0.408124 0.002781 Cu\n0.086834 0.598195 0.012756 Cu\n0.107186 0.908124 0.497219 Cu\n0.392814 0.908124 0.997219 Cu\n0.573178 0.408490 0.859855 N\n0.348022 0.913936 0.855351 N\n0.034730 0.636413 0.149917 N\n0.619978 0.062891 0.626278 N\n0.151978 0.913936 0.355351 N\n0.880022 0.062891 0.126278 N\n0.119978 0.562891 0.873722 N\n0.651978 0.413936 0.144649 N\n0.848022 0.413936 0.644649 N\n0.534730 0.136413 0.350083 N\n0.926822 0.408490 0.359855 N\n0.380022 0.562891 0.373722 N\n0.465270 0.636413 0.649917 N\n0.965270 0.136413 0.850083 N\n0.426822 0.908490 0.140145 N\n0.073178 0.908490 0.640145 N\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Cu",
"N"
],
"chemical_system": "Ba-Ca-Cu-N",
"density": 3.4039746705394895,
"density_atomic": 0.04651725496958908,
"volume": 859.8959681982574,
"volume_molar": 12.946036398615975,
"formula_full": "Ba4 Ca12 Cu8 N16",
"formula_reduced": "BaCa3(CuN2)2",
"formula_anonymous": "AB2C3D4",
"energy": -215.79663912,
"energy_per_atom": -5.394915978,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -210.02063912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9962702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.508000Z",
"spacegroup": 33
}
]
}