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{
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{
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{
"id": "mp-1028365",
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"structure_string": "Mg14 Ti1 Ni1\n1.0\n6.263303 -0.000000 -0.000000\n-3.131651 5.424179 0.000000\n0.000000 -0.000000 9.975717\nMg Ti Ni\n14 1 1\ndirect\n0.163803 0.831901 0.125000 Mg\n0.173632 0.836815 0.625000 Mg\n0.668099 0.336197 0.125000 Mg\n0.663185 0.326368 0.625000 Mg\n0.668099 0.831901 0.125000 Mg\n0.663185 0.836815 0.625000 Mg\n0.324890 0.175110 0.367617 Mg\n0.324890 0.175110 0.882383 Mg\n0.324890 0.649782 0.367617 Mg\n0.324890 0.649782 0.882383 Mg\n0.850218 0.175110 0.367617 Mg\n0.850218 0.175110 0.882383 Mg\n0.833333 0.666667 0.379829 Mg\n0.833333 0.666667 0.870171 Mg\n0.166667 0.333333 0.625000 Ti\n0.166667 0.333333 0.125000 Ni\n",
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{
"id": "mp-1097548",
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{
"id": "mp-1206769",
"created_at": "2022-09-04T14:39:23.484782Z",
"structure_string": "Tm4 Mg2 Ni4\n1.0\n7.236254 0.000000 0.000000\n0.000000 7.236254 0.000000\n0.000000 0.000000 3.711178\nTm Mg Ni\n4 2 4\ndirect\n0.673972 0.173972 0.500000 Tm\n0.326028 0.826028 0.500000 Tm\n0.173972 0.326028 0.500000 Tm\n0.826028 0.673972 0.500000 Tm\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.119337 0.619337 0.000000 Ni\n0.880663 0.380663 0.000000 Ni\n0.619337 0.880663 0.000000 Ni\n0.380663 0.119337 0.000000 Ni\n",
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"energy": -48.29791393,
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},
{
"id": "mp-1208029",
"created_at": "2022-09-04T14:48:13.043756Z",
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{
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{
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{
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{
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{
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{
"id": "mp-1021788",
"created_at": "2022-09-04T14:46:20.365514Z",
"structure_string": "Mg12 Ni2 W2\n1.0\n4.704231 0.000000 0.000000\n0.000000 5.852847 0.000000\n0.000000 0.000000 10.722250\nMg Ni W\n12 2 2\ndirect\n0.000000 0.738572 0.084871 Mg\n0.000000 0.261428 0.084871 Mg\n0.000000 0.000000 0.327753 Mg\n0.500000 0.256305 0.421761 Mg\n0.500000 0.743695 0.421761 Mg\n0.500000 0.000000 0.169778 Mg\n0.000000 0.238572 0.584871 Mg\n0.000000 0.761428 0.584871 Mg\n0.000000 0.500000 0.827753 Mg\n0.500000 0.756305 0.921761 Mg\n0.500000 0.243695 0.921761 Mg\n0.500000 0.500000 0.669778 Mg\n0.000000 0.500000 0.302341 Ni\n0.000000 0.000000 0.802341 Ni\n0.500000 0.500000 0.186864 W\n0.500000 0.000000 0.686864 W\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"W"
],
"chemical_system": "Mg-Ni-W",
"density": 4.368935647929411,
"density_atomic": 0.054197373804647946,
"volume": 295.21725642410826,
"volume_molar": 11.111499206043714,
"formula_full": "Mg12 Ni2 W2",
"formula_reduced": "Mg6NiW",
"formula_anonymous": "ABC6",
"energy": -52.34832394,
"energy_per_atom": -3.27177024625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.34832394,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0438744,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.316000Z",
"spacegroup": 38
}
]
}