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{
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{
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"structure_string": "Nd1 Mg16 Al12\n1.0\n10.736007 6.198436 0.000000\n-10.736007 6.198436 0.000000\n0.000000 0.000000 8.765913\nNd Mg Al\n1 16 12\ndirect\n0.628647 0.628647 0.371353 Nd\n0.004083 0.004083 0.653419 Mg\n0.387222 0.387222 0.280830 Mg\n0.003813 0.003813 0.996187 Mg\n0.684790 0.684790 0.717050 Mg\n0.311656 0.605587 0.001401 Mg\n0.998599 0.311656 0.394413 Mg\n0.387222 0.719170 0.612778 Mg\n0.004083 0.346581 0.995917 Mg\n0.605587 0.998599 0.688344 Mg\n0.282950 0.684790 0.315210 Mg\n0.684790 0.282950 0.315210 Mg\n0.998599 0.605587 0.688344 Mg\n0.346581 0.004083 0.995917 Mg\n0.719170 0.387222 0.612778 Mg\n0.311656 0.998599 0.394413 Mg\n0.605587 0.311656 0.001401 Mg\n0.370073 0.370073 0.813476 Al\n0.189219 0.189219 0.174731 Al\n0.635576 0.815120 0.998404 Al\n0.186524 0.370073 0.629927 Al\n0.815120 0.001596 0.364424 Al\n0.825269 0.189219 0.810781 Al\n0.635576 0.001596 0.184880 Al\n0.001596 0.635576 0.184880 Al\n0.189219 0.825269 0.810781 Al\n0.001596 0.815120 0.364424 Al\n0.370073 0.186524 0.629927 Al\n0.815120 0.635576 0.998404 Al\n",
"nsites": 29,
"nelements": 3,
"elements": [
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"Mg",
"Al"
],
"chemical_system": "Al-Mg-Nd",
"density": 1.2196280833946878,
"density_atomic": 0.02485684125746552,
"volume": 1166.680822378834,
"volume_molar": 24.22729701502723,
"formula_full": "Nd1 Mg16 Al12",
"formula_reduced": "Nd(Mg4Al3)4",
"formula_anonymous": "AB12C16",
"energy": -49.63530607,
"energy_per_atom": -1.711562278275862,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.63530607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016924,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.106000Z",
"spacegroup": 8
},
{
"id": "mp-1028772",
"created_at": "2022-09-04T14:40:23.924267Z",
"structure_string": "W4 Se4 S4\n1.0\n1.627073 -2.818172 0.000000\n1.627073 2.818172 0.000000\n0.000000 0.000000 36.902330\nW Se S\n4 4 4\ndirect\n0.333333 0.666667 0.718183 W\n0.333333 0.666667 0.093962 W\n0.666667 0.333333 0.906038 W\n0.666667 0.333333 0.281817 W\n0.333333 0.666667 0.952275 Se\n0.666667 0.333333 0.047725 Se\n0.666667 0.333333 0.140190 Se\n0.333333 0.666667 0.859810 Se\n0.333333 0.666667 0.323793 S\n0.666667 0.333333 0.676207 S\n0.666667 0.333333 0.760167 S\n0.333333 0.666667 0.239833 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"W",
"Se",
"S"
],
"chemical_system": "S-Se-W",
"density": 5.787273357915605,
"density_atomic": 0.035458709704450836,
"volume": 338.4217897385516,
"volume_molar": 16.983530450472344,
"formula_full": "W4 Se4 S4",
"formula_reduced": "WSeS",
"formula_anonymous": "ABC",
"energy": -94.33800715,
"energy_per_atom": -7.861500595833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.43800715,
"band_gap": 0.7671000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008485,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.906000Z",
"spacegroup": 164
}
]
}