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{
"id": "mp-1182103",
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{
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{
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{
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"structure_string": "Ga1 N1\n1.0\n0.000000 2.272788 2.272788\n2.272788 0.000000 2.272788\n2.272788 2.272788 0.000000\nGa N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ga\n0.250000 0.250000 0.250000 N\n",
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{
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{
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"structure_string": "Zr4 Tl2 C2\n1.0\n1.694876 -2.935611 0.000000\n1.694876 2.935611 0.000000\n0.000000 0.000000 15.154012\nZr Tl C\n4 2 2\ndirect\n0.333333 0.666667 0.581237 Zr\n0.666667 0.333333 0.418763 Zr\n0.666667 0.333333 0.081237 Zr\n0.333333 0.666667 0.918763 Zr\n0.333333 0.666667 0.250000 Tl\n0.666667 0.333333 0.750000 Tl\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
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"structure_string": "Mg12 Fe2 B2\n1.0\n3.208447 0.000000 0.000000\n0.000000 9.448802 0.000000\n0.000000 0.000000 10.152375\nMg Fe B\n12 2 2\ndirect\n0.000000 0.667919 0.122284 Mg\n0.000000 0.332081 0.122284 Mg\n0.000000 0.500000 0.846210 Mg\n0.500000 0.775676 0.874722 Mg\n0.500000 0.224324 0.874722 Mg\n0.500000 0.500000 0.581357 Mg\n0.000000 0.167919 0.622284 Mg\n0.000000 0.832081 0.622284 Mg\n0.000000 0.000000 0.346210 Mg\n0.500000 0.275676 0.374722 Mg\n0.500000 0.724324 0.374722 Mg\n0.500000 0.000000 0.081357 Mg\n0.000000 0.500000 0.338397 Fe\n0.000000 0.000000 0.838397 Fe\n0.500000 0.500000 0.240024 B\n0.500000 0.000000 0.740024 B\n",
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{
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"id": "mp-1216209",
"created_at": "2022-09-04T14:39:58.209609Z",
"structure_string": "Y3 Al28 Cr8\n1.0\n0.010331 0.010331 5.131452\n-4.532852 4.522521 -2.565726\n-13.463356 -13.463356 -2.621012\nY Al Cr\n3 28 8\ndirect\n0.333333 0.000000 0.666667 Y\n0.001116 0.000000 0.000397 Y\n0.665551 0.000000 0.332936 Y\n0.127472 0.348576 0.888931 Al\n0.792523 0.365859 0.222315 Al\n0.461172 0.348710 0.555740 Al\n0.205494 0.651290 0.777594 Al\n0.874144 0.634141 0.111018 Al\n0.539195 0.651424 0.444402 Al\n0.554205 0.348710 0.777594 Al\n0.240003 0.365859 0.111018 Al\n0.887771 0.348576 0.444402 Al\n0.778896 0.651424 0.888931 Al\n0.426664 0.634141 0.222315 Al\n0.112461 0.651290 0.555740 Al\n0.766573 0.773172 0.738471 Al\n0.419365 0.773035 0.069093 Al\n0.101259 0.773065 0.405997 Al\n0.565407 0.226935 0.927337 Al\n0.247302 0.226965 0.264240 Al\n0.900094 0.226828 0.594862 Al\n0.338472 0.773065 0.927337 Al\n0.020337 0.773035 0.264240 Al\n0.673266 0.773172 0.594862 Al\n0.993401 0.226828 0.738471 Al\n0.646330 0.226965 0.069093 Al\n0.328194 0.226935 0.405997 Al\n0.333333 0.000000 0.166667 Al\n0.000426 0.000000 0.500499 Al\n0.666241 0.000000 0.832834 Al\n0.833333 0.000000 0.166667 Al\n0.500238 0.000000 0.499383 Cr\n0.166429 0.000000 0.833950 Cr\n0.997269 0.492803 0.999682 Cr\n0.669398 0.507197 0.333651 Cr\n0.333333 0.500000 0.666667 Cr\n0.504466 0.507197 0.999682 Cr\n0.162201 0.492803 0.333651 Cr\n0.833333 0.500000 0.666667 Cr\n",
"nsites": 39,
"nelements": 3,
"elements": [
"Y",
"Al",
"Cr"
],
"chemical_system": "Al-Cr-Y",
"density": 3.8188223557673977,
"density_atomic": 0.062364136373126336,
"volume": 625.3594175771461,
"volume_molar": 9.65641650831075,
"formula_full": "Y3 Al28 Cr8",
"formula_reduced": "Y3(Al7Cr2)4",
"formula_anonymous": "A3B8C28",
"energy": -209.7961974,
"energy_per_atom": -5.379389676923077,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.7961974,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.171445,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.702000Z",
"spacegroup": 12
}
]
}