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{
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{
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{
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"structure_string": "Ce4 Al4 Pt4\n1.0\n4.388522 0.000000 0.000000\n0.000000 7.138380 0.000000\n0.000000 0.000000 7.921473\nCe Al Pt\n4 4 4\ndirect\n0.750000 0.475176 0.185545 Ce\n0.250000 0.024824 0.685545 Ce\n0.750000 0.975176 0.314455 Ce\n0.250000 0.524824 0.814455 Ce\n0.250000 0.648628 0.431607 Al\n0.250000 0.148628 0.068393 Al\n0.750000 0.351372 0.568393 Al\n0.750000 0.851372 0.931607 Al\n0.250000 0.777498 0.107367 Pt\n0.250000 0.277498 0.392633 Pt\n0.750000 0.722502 0.607367 Pt\n0.750000 0.222502 0.892633 Pt\n",
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{
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{
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"structure_string": "Ce4 Al4 Pd2 Pt2\n1.0\n4.447947 0.000000 0.000000\n0.000000 7.212838 0.000000\n0.000000 0.000000 7.879116\nCe Al Pd Pt\n4 4 2 2\ndirect\n0.500000 0.468437 0.568771 Ce\n0.500000 0.968437 0.431229 Ce\n0.000000 0.528305 0.928692 Ce\n0.000000 0.028305 0.071308 Ce\n0.500000 0.352167 0.180166 Al\n0.500000 0.852167 0.819834 Al\n0.000000 0.649313 0.315214 Al\n0.000000 0.149313 0.684786 Al\n0.000000 0.783079 0.638538 Pd\n0.000000 0.283079 0.361462 Pd\n0.500000 0.218700 0.861527 Pt\n0.500000 0.718700 0.138473 Pt\n",
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{
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"structure_string": "Ce4 Al4 O12\n1.0\n5.352054 0.000000 0.000000\n0.000000 5.353887 0.000000\n0.000000 0.000000 7.640165\nCe Al O\n4 4 12\ndirect\n0.016569 0.994440 0.750000 Ce\n0.516569 0.505560 0.750000 Ce\n0.483431 0.494440 0.250000 Ce\n0.983431 0.005560 0.250000 Ce\n0.500000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.000000 0.500000 0.500000 Al\n0.503973 0.952044 0.250000 O\n0.774523 0.773781 0.524524 O\n0.774523 0.773781 0.975476 O\n0.274523 0.726219 0.975476 O\n0.274523 0.726219 0.524524 O\n0.003973 0.547956 0.250000 O\n0.996027 0.452044 0.750000 O\n0.725477 0.273781 0.024524 O\n0.725477 0.273781 0.475476 O\n0.225477 0.226219 0.024524 O\n0.225477 0.226219 0.475476 O\n0.496027 0.047956 0.750000 O\n",
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{
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"id": "mp-607077",
"created_at": "2022-09-04T14:41:17.312973Z",
"structure_string": "Ce4 Al32 Fe8\n1.0\n4.006954 0.000000 0.000000\n0.000000 12.434316 0.000000\n0.000000 0.000000 14.386637\nCe Al Fe\n4 32 8\ndirect\n0.000000 0.340900 0.319100 Ce\n0.000000 0.840900 0.180900 Ce\n0.000000 0.159100 0.819100 Ce\n0.000000 0.659100 0.680900 Ce\n0.500000 0.764668 0.826109 Al\n0.500000 0.340043 0.878908 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.525452 0.368406 Al\n0.500000 0.235332 0.173891 Al\n0.500000 0.952592 0.319848 Al\n0.000000 0.338669 0.046324 Al\n0.500000 0.047408 0.680152 Al\n0.500000 0.974548 0.868406 Al\n0.500000 0.474548 0.631594 Al\n0.500000 0.500000 0.000000 Al\n0.500000 0.452592 0.180152 Al\n0.500000 0.264668 0.673891 Al\n0.500000 0.659957 0.121092 Al\n0.000000 0.905083 0.746851 Al\n0.500000 0.025452 0.131594 Al\n0.500000 0.840043 0.621092 Al\n0.500000 0.168255 0.992466 Al\n0.500000 0.547408 0.819848 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.668255 0.507534 Al\n0.500000 0.159957 0.378908 Al\n0.000000 0.161331 0.546324 Al\n0.000000 0.594917 0.246851 Al\n0.000000 0.094917 0.253149 Al\n0.500000 0.735332 0.326109 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.831745 0.007534 Al\n0.500000 0.331745 0.492466 Al\n0.000000 0.661331 0.953676 Al\n0.000000 0.838669 0.453676 Al\n0.000000 0.405083 0.753149 Al\n0.000000 0.150418 0.097823 Fe\n0.000000 0.965066 0.593375 Fe\n0.000000 0.849582 0.902177 Fe\n0.000000 0.650418 0.402177 Fe\n0.000000 0.034934 0.406625 Fe\n0.000000 0.349582 0.597823 Fe\n0.000000 0.534934 0.093375 Fe\n0.000000 0.465066 0.906625 Fe\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Ce",
"Al",
"Fe"
],
"chemical_system": "Al-Ce-Fe",
"density": 4.333533926833462,
"density_atomic": 0.06138427543128854,
"volume": 716.795949628046,
"volume_molar": 9.810559329222642,
"formula_full": "Ce4 Al32 Fe8",
"formula_reduced": "Ce(Al4Fe)2",
"formula_anonymous": "AB2C8",
"energy": -229.78100822,
"energy_per_atom": -5.222295641363636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -229.78100822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0076238,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:10.352000Z",
"spacegroup": 55
}
]
}