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"structure_string": "Ba4 Nd4 Eu4 Sb4 O24\n1.0\n8.586454 0.000000 0.000000\n0.000000 8.603761 0.000000\n0.000000 0.000000 8.580019\nBa Nd Eu Sb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.750000 Nd\n0.250000 0.750000 0.250000 Nd\n0.750000 0.250000 0.250000 Nd\n-0.000000 0.500000 0.500000 Eu\n0.500000 0.000000 0.500000 Eu\n0.500000 0.000000 -0.000000 Eu\n-0.000000 0.500000 -0.000000 Eu\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.018627 0.222644 0.276964 O\n0.981373 0.777356 0.276964 O\n0.981373 0.222644 0.723036 O\n0.018627 0.777356 0.723036 O\n0.280266 0.018958 0.209425 O\n0.280266 0.981042 0.790575 O\n0.719734 0.981042 0.209425 O\n0.719734 0.018958 0.790575 O\n0.214520 0.287619 0.019043 O\n0.785480 0.287619 0.980957 O\n0.214520 0.712381 0.980957 O\n0.785480 0.712381 0.019043 O\n0.481373 0.277356 0.223036 O\n0.518627 0.722644 0.223036 O\n0.518627 0.277356 0.776964 O\n0.481373 0.722644 0.776964 O\n0.219734 0.481042 0.290575 O\n0.219734 0.518958 0.709425 O\n0.780266 0.518958 0.290575 O\n0.780266 0.481042 0.709425 O\n0.285480 0.212381 0.480957 O\n0.714520 0.212381 0.519043 O\n0.285480 0.787619 0.519043 O\n0.714520 0.787619 0.480957 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
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"Nd",
"Eu",
"Sb",
"O"
],
"chemical_system": "Ba-Eu-Nd-O-Sb",
"density": 6.824842975772329,
"density_atomic": 0.06310584062814714,
"volume": 633.8557509391417,
"volume_molar": 9.542921384227535,
"formula_full": "Ba4 Nd4 Eu4 Sb4 O24",
"formula_reduced": "BaNdEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -322.02722608,
"energy_per_atom": -8.050680652,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.53922608,
"band_gap": 0.1288999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9999972,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:40.587000Z",
"spacegroup": 48
},
{
"id": "mp-1218113",
"created_at": "2022-09-04T14:42:24.866670Z",
"structure_string": "Sr2 Pr2 Ni2 Ru2 O12\n1.0\n5.655540 0.000000 0.000000\n0.000000 5.577539 0.000000\n0.000000 5.567343 7.899062\nSr Pr Ni Ru O\n2 2 2 2 12\ndirect\n0.215842 0.245130 0.249509 Sr\n0.784158 0.245130 0.749509 Sr\n0.302322 0.761313 0.751650 Pr\n0.697678 0.761313 0.251650 Pr\n0.756098 0.500682 0.000800 Ni\n0.243902 0.500682 0.500800 Ni\n0.753317 0.000415 0.499716 Ru\n0.246683 0.000415 0.999716 Ru\n0.762281 0.332815 0.256041 O\n0.237719 0.332815 0.756041 O\n0.728667 0.689329 0.744423 O\n0.271333 0.689329 0.244423 O\n0.038457 0.151675 0.544331 O\n0.961543 0.151675 0.044331 O\n0.475962 0.825708 0.460481 O\n0.524038 0.825708 0.960481 O\n0.949813 0.757080 0.455339 O\n0.050187 0.757080 0.955339 O\n0.535292 0.235853 0.537711 O\n0.464708 0.235853 0.037711 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
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"Pr",
"Ni",
"Ru",
"O"
],
"chemical_system": "Ni-O-Pr-Ru-Sr",
"density": 6.454908511099111,
"density_atomic": 0.08026713816390313,
"volume": 249.16797156964273,
"volume_molar": 7.502622988380333,
"formula_full": "Sr2 Pr2 Ni2 Ru2 O12",
"formula_reduced": "SrPrNiRuO6",
"formula_anonymous": "ABCDE6",
"energy": -150.22970403,
"energy_per_atom": -7.511485201499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.90370403,
"band_gap": 0.0030000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0016268,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.731000Z",
"spacegroup": 7
}
]
}