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{
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{
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{
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{
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{
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"structure_string": "Zr16 Fe8\n1.0\n0.000000 6.078596 6.078596\n6.078596 0.000000 6.078596\n6.078596 6.078596 0.000000\nZr Fe\n16 8\ndirect\n0.125000 0.625000 0.625000 Zr\n0.625000 0.125000 0.625000 Zr\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.811804 0.811804 0.188196 Zr\n0.188196 0.188196 0.811804 Zr\n0.811804 0.188196 0.811804 Zr\n0.188196 0.811804 0.188196 Zr\n0.188196 0.811804 0.811804 Zr\n0.811804 0.188196 0.188196 Zr\n0.438196 0.438196 0.061804 Zr\n0.061804 0.061804 0.438196 Zr\n0.438196 0.061804 0.438196 Zr\n0.061804 0.438196 0.061804 Zr\n0.061804 0.438196 0.438196 Zr\n0.438196 0.061804 0.061804 Zr\n0.781331 0.406223 0.406223 Fe\n0.406223 0.781331 0.406223 Fe\n0.406223 0.406223 0.781331 Fe\n0.406223 0.406223 0.406223 Fe\n0.468669 0.843777 0.843777 Fe\n0.843777 0.468669 0.843777 Fe\n0.843777 0.843777 0.468669 Fe\n0.843777 0.843777 0.843777 Fe\n",
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{
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{
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"formula_reduced": "Y2PdO4",
"formula_anonymous": "AB2C4",
"energy": -113.22988398999998,
"energy_per_atom": -8.08784885642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.73388399,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999503,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.400000Z",
"spacegroup": 227
},
{
"id": "mp-1232131",
"created_at": "2022-09-04T14:43:03.402602Z",
"structure_string": "Dy4 Mg2 S8\n1.0\n0.000000 5.595087 5.595087\n5.595087 0.000000 5.595087\n5.595087 5.595087 0.000000\nDy Mg S\n4 2 8\ndirect\n0.125000 0.625000 0.125000 Dy\n0.125000 0.125000 0.625000 Dy\n0.625000 0.125000 0.125000 Dy\n0.125000 0.125000 0.125000 Dy\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.879711 0.879711 0.879711 S\n0.360866 0.879711 0.879711 S\n0.879711 0.360866 0.879711 S\n0.879711 0.879711 0.360866 S\n0.370289 0.370289 0.889134 S\n0.370289 0.889134 0.370289 S\n0.889134 0.370289 0.370289 S\n0.370289 0.370289 0.370289 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Dy",
"Mg",
"S"
],
"chemical_system": "Dy-Mg-S",
"density": 4.527527076255227,
"density_atomic": 0.03996478751612828,
"volume": 350.3083807051427,
"volume_molar": 15.068616985814556,
"formula_full": "Dy4 Mg2 S8",
"formula_reduced": "Dy2MgS4",
"formula_anonymous": "AB2C4",
"energy": -85.08846781,
"energy_per_atom": -6.077747700714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.06446781,
"band_gap": 1.9295,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001684,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.692000Z",
"spacegroup": 227
}
]
}