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{
"id": "mp-1016",
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{
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{
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{
"id": "mp-1015814",
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{
"id": "mp-1015811",
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{
"id": "mp-1015780",
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"structure_string": "Cr34 N68\n1.0\n0.000000 10.700854 10.700854\n10.700854 0.000000 10.700854\n10.700854 10.700854 0.000000\nCr N\n34 68\ndirect\n0.254418 0.630983 0.860181 Cr\n0.860181 0.254418 0.254418 Cr\n0.630983 0.254418 0.254418 Cr\n0.254418 0.860181 0.630983 Cr\n0.630983 0.254418 0.860181 Cr\n0.254418 0.630983 0.254418 Cr\n0.254418 0.860181 0.254418 Cr\n0.860181 0.254418 0.630983 Cr\n0.254418 0.254418 0.860181 Cr\n0.630983 0.860181 0.254418 Cr\n0.860181 0.630983 0.254418 Cr\n0.254418 0.254418 0.630983 Cr\n0.995582 0.619017 0.389819 Cr\n0.389819 0.995582 0.995582 Cr\n0.619017 0.995582 0.995582 Cr\n0.995582 0.389819 0.619017 Cr\n0.619017 0.995582 0.389819 Cr\n0.995582 0.619017 0.995582 Cr\n0.995582 0.389819 0.995582 Cr\n0.389819 0.995582 0.619017 Cr\n0.995582 0.995582 0.389819 Cr\n0.619017 0.389819 0.995582 Cr\n0.389819 0.619017 0.995582 Cr\n0.995582 0.995582 0.619017 Cr\n0.407546 0.777362 0.407546 Cr\n0.407546 0.407546 0.407546 Cr\n0.777362 0.407546 0.407546 Cr\n0.407546 0.407546 0.777362 Cr\n0.842454 0.472638 0.842454 Cr\n0.842454 0.842454 0.842454 Cr\n0.472638 0.842454 0.842454 Cr\n0.842454 0.842454 0.472638 Cr\n0.500000 0.500000 0.500000 Cr\n0.750000 0.750000 0.750000 Cr\n0.935440 0.625000 0.125000 N\n0.125000 0.314560 0.935440 N\n0.625000 0.935440 0.314560 N\n0.314560 0.125000 0.625000 N\n0.625000 0.314560 0.125000 N\n0.314560 0.625000 0.935440 N\n0.935440 0.125000 0.314560 N\n0.125000 0.935440 0.625000 N\n0.314560 0.935440 0.125000 N\n0.625000 0.125000 0.935440 N\n0.125000 0.625000 0.314560 N\n0.935440 0.314560 0.625000 N\n0.314560 0.625000 0.125000 N\n0.125000 0.935440 0.314560 N\n0.625000 0.314560 0.935440 N\n0.935440 0.125000 0.625000 N\n0.625000 0.935440 0.125000 N\n0.935440 0.625000 0.314560 N\n0.314560 0.125000 0.935440 N\n0.125000 0.314560 0.625000 N\n0.935440 0.314560 0.125000 N\n0.625000 0.125000 0.314560 N\n0.125000 0.625000 0.935440 N\n0.314560 0.935440 0.625000 N\n0.430428 0.919297 0.730978 N\n0.730978 0.919297 0.430428 N\n0.919297 0.430428 0.919297 N\n0.919297 0.730978 0.919297 N\n0.919297 0.919297 0.730978 N\n0.919297 0.919297 0.430428 N\n0.430428 0.730978 0.919297 N\n0.730978 0.430428 0.919297 N\n0.919297 0.430428 0.730978 N\n0.919297 0.730978 0.430428 N\n0.730978 0.919297 0.919297 N\n0.430428 0.919297 0.919297 N\n0.819572 0.330703 0.519022 N\n0.519022 0.330703 0.819572 N\n0.330703 0.819572 0.330703 N\n0.330703 0.519022 0.330703 N\n0.330703 0.330703 0.519022 N\n0.330703 0.330703 0.819572 N\n0.819572 0.519022 0.330703 N\n0.519022 0.819572 0.330703 N\n0.330703 0.819572 0.519022 N\n0.330703 0.519022 0.819572 N\n0.519022 0.330703 0.330703 N\n0.819572 0.330703 0.330703 N\n0.746988 0.746988 0.253012 N\n0.253012 0.253012 0.746988 N\n0.746988 0.253012 0.253012 N\n0.253012 0.746988 0.746988 N\n0.253012 0.746988 0.253012 N\n0.746988 0.253012 0.746988 N\n0.503012 0.503012 0.996988 N\n0.996988 0.996988 0.503012 N\n0.503012 0.996988 0.996988 N\n0.996988 0.503012 0.503012 N\n0.996988 0.503012 0.996988 N\n0.503012 0.996988 0.503012 N\n0.453685 0.638945 0.453685 N\n0.453685 0.453685 0.453685 N\n0.638945 0.453685 0.453685 N\n0.453685 0.453685 0.638945 N\n0.796315 0.611055 0.796315 N\n0.796315 0.796315 0.796315 N\n0.611055 0.796315 0.796315 N\n0.796315 0.796315 0.611055 N\n",
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{
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"structure_string": "K1\n1.0\n0.000000 3.327867 3.327867\n3.327867 0.000000 3.327867\n3.327867 3.327867 0.000000\nK\n1\ndirect\n0.000000 0.000000 0.000000 K\n",
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{
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{
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{
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"structure_string": "Cr4 N8\n1.0\n4.608549 0.000000 0.000000\n0.000000 4.588368 0.000000\n0.000000 0.813126 8.243782\nCr N\n4 8\ndirect\n0.016224 0.167386 0.319178 Cr\n0.016224 0.832614 0.680822 Cr\n0.419687 0.407589 0.811478 Cr\n0.419687 0.592411 0.188522 Cr\n0.242783 0.083217 0.784754 N\n0.242783 0.916783 0.215246 N\n0.312886 0.500000 0.000000 N\n0.267753 0.395771 0.370237 N\n0.267753 0.604229 0.629763 N\n0.877795 0.000000 0.500000 N\n0.755053 0.579336 0.778237 N\n0.755053 0.420664 0.221763 N\n",
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{
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"structure_string": "P8 Ir4\n1.0\n5.837716 0.000000 0.000000\n0.000000 5.795391 0.000000\n0.000000 2.144100 5.497402\nP Ir\n8 4\ndirect\n0.118930 0.842099 0.870911 P\n0.618930 0.157901 0.629089 P\n0.881070 0.157901 0.129089 P\n0.381070 0.842099 0.370911 P\n0.623566 0.665894 0.188990 P\n0.123566 0.334106 0.311010 P\n0.376434 0.334106 0.811010 P\n0.876434 0.665894 0.688990 P\n0.500708 0.728324 0.791801 Ir\n0.000708 0.271676 0.708199 Ir\n0.499292 0.271676 0.208199 Ir\n0.999292 0.728324 0.291801 Ir\n",
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{
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"structure_string": "Mn1 Sb1 Ir1\n1.0\n0.000000 3.058001 3.058001\n3.058001 0.000000 3.058001\n3.058001 3.058001 0.000000\nMn Sb Ir\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.250000 0.250000 0.250000 Ir\n",
"nsites": 3,
"nelements": 3,
"elements": [
"Mn",
"Sb",
"Ir"
],
"chemical_system": "Ir-Mn-Sb",
"density": 10.711063632662805,
"density_atomic": 0.05245397316948951,
"volume": 57.19299833220235,
"volume_molar": 11.480809548098925,
"formula_full": "Mn1 Sb1 Ir1",
"formula_reduced": "MnSbIr",
"formula_anonymous": "ABC",
"energy": -22.74189212,
"energy_per_atom": -7.580630706666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.74189212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.1195461,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.164000Z",
"spacegroup": 216
}
]
}