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"structure_string": "Ba4 Na4 Pr4 Nb4 O24\n1.0\n8.637409 0.000000 0.000000\n0.000000 8.613978 0.000000\n0.000000 0.000000 8.613776\nBa Na Pr Nb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Na\n0.500000 0.500000 -0.000000 Na\n0.000000 0.500000 -0.000000 Na\n0.000000 -0.000000 0.500000 Na\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.250000 0.750000 0.250000 Nb\n0.750000 0.250000 0.250000 Nb\n0.978056 0.218289 0.294378 O\n0.021944 0.781711 0.294378 O\n0.021944 0.218289 0.705622 O\n0.978056 0.781711 0.705622 O\n0.271925 0.980035 0.209709 O\n0.271925 0.019965 0.790291 O\n0.728075 0.019965 0.209709 O\n0.728075 0.980035 0.790291 O\n0.200070 0.275472 0.977650 O\n0.799930 0.275472 0.022350 O\n0.200070 0.724528 0.022350 O\n0.799930 0.724528 0.977650 O\n0.521944 0.281711 0.205622 O\n0.478056 0.718289 0.205622 O\n0.478056 0.281711 0.794378 O\n0.521944 0.718289 0.794378 O\n0.228075 0.519965 0.290291 O\n0.228075 0.480035 0.709709 O\n0.771925 0.480035 0.290291 O\n0.771925 0.519965 0.709709 O\n0.299930 0.224528 0.522350 O\n0.700070 0.224528 0.477650 O\n0.299930 0.775472 0.477650 O\n0.700070 0.775472 0.522350 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Pr",
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"O"
],
"chemical_system": "Ba-Na-Nb-O-Pr",
"density": 5.079688440646765,
"density_atomic": 0.06241359153711316,
"volume": 640.886047652212,
"volume_molar": 9.648764975204221,
"formula_full": "Ba4 Na4 Pr4 Nb4 O24",
"formula_reduced": "BaNaPrNbO6",
"formula_anonymous": "ABCDE6",
"energy": -307.52183345,
"energy_per_atom": -7.68804583625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -291.03383345,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.164000Z",
"spacegroup": 48
},
{
"id": "mp-1518265",
"created_at": "2022-09-04T14:43:53.069086Z",
"structure_string": "Pr1 Eu1 Mn1 W1 O6\n1.0\n0.000000 -4.071050 -4.071050\n4.071050 -0.000000 -4.071050\n4.071050 -4.071050 0.000000\nPr Eu Mn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Pr\n0.250000 0.250000 0.250000 Eu\n-0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 W\n0.743326 0.256674 0.256674 O\n0.256674 0.743326 0.743326 O\n0.743326 0.256674 0.743326 O\n0.256674 0.743326 0.256674 O\n0.743326 0.743326 0.256674 O\n0.256674 0.256674 0.743326 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
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"Eu",
"Mn",
"W",
"O"
],
"chemical_system": "Eu-Mn-O-Pr-W",
"density": 7.7235084119790764,
"density_atomic": 0.07410554324257469,
"volume": 134.9426717953652,
"volume_molar": 8.12643764082171,
"formula_full": "Pr1 Eu1 Mn1 W1 O6",
"formula_reduced": "PrEuMnWO6",
"formula_anonymous": "ABCDE6",
"energy": -92.8582538,
"energy_per_atom": -9.28582538,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.6302538,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.185000Z",
"spacegroup": 216
}
]
}