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{
"id": "mp-1207272",
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"structure_string": "Pr4 Ge4 Ru2\n1.0\n2.207156 5.671445 0.000000\n-2.207156 5.671445 0.000000\n0.000000 5.258563 9.260860\nPr Ge Ru\n4 4 2\ndirect\n0.000542 0.000542 0.326604 Pr\n0.999458 0.999458 0.673396 Pr\n0.815950 0.815950 0.107982 Pr\n0.184050 0.184050 0.892018 Pr\n0.655608 0.655608 0.431586 Ge\n0.344392 0.344392 0.568414 Ge\n0.501650 0.501650 0.127954 Ge\n0.498350 0.498350 0.872046 Ge\n0.728377 0.728377 0.620178 Ru\n0.271623 0.271623 0.379822 Ru\n",
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{
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{
"id": "mp-1180134",
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"structure_string": "Ni3 Cl6 O12\n1.0\n6.582652 0.000000 0.000000\n0.419195 6.645813 0.000000\n1.653537 0.207332 12.156502\nNi Cl O\n3 6 12\ndirect\n0.582561 0.595167 0.505786 Ni\n0.998311 0.001681 0.294159 Ni\n0.974740 0.008481 0.802141 Ni\n0.997999 0.496855 0.960409 Cl\n0.534044 0.001080 0.917752 Cl\n0.913502 0.524197 0.499287 Cl\n0.516051 0.916601 0.500253 Cl\n0.489915 0.463905 0.362623 Cl\n0.464857 0.468467 0.664141 Cl\n0.081835 0.040290 0.023874 O\n0.954271 0.977588 0.969373 O\n0.966836 0.055752 0.451082 O\n0.055518 0.938696 0.513030 O\n0.792347 0.004723 0.237765 O\n0.226970 0.964082 0.231197 O\n0.089664 0.433295 0.222233 O\n0.942293 0.555763 0.237786 O\n0.239359 0.028694 0.761788 O\n0.699211 0.006125 0.806973 O\n0.030074 0.567273 0.733660 O\n0.949641 0.451285 0.804687 O\n",
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{
"id": "mp-1200809",
"created_at": "2022-09-04T14:41:54.943401Z",
"structure_string": "Pr10 Sn20 Ir8\n1.0\n14.192696 0.000000 0.000000\n0.000000 14.192696 0.000000\n0.000000 0.000000 4.702576\nPr Sn Ir\n10 20 8\ndirect\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Pr\n0.676474 0.176474 0.500000 Pr\n0.323526 0.823526 0.500000 Pr\n0.176474 0.323526 0.500000 Pr\n0.823526 0.676474 0.500000 Pr\n0.887495 0.387495 0.500000 Pr\n0.112505 0.612505 0.500000 Pr\n0.387495 0.112505 0.500000 Pr\n0.612505 0.887495 0.500000 Pr\n0.569572 0.069572 0.000000 Sn\n0.430428 0.930428 0.000000 Sn\n0.069572 0.430428 0.000000 Sn\n0.930428 0.569572 0.000000 Sn\n0.655235 0.698167 0.000000 Sn\n0.344765 0.301833 0.000000 Sn\n0.155235 0.801833 0.000000 Sn\n0.844765 0.198167 0.000000 Sn\n0.301833 0.655235 0.000000 Sn\n0.698167 0.344765 0.000000 Sn\n0.198167 0.155235 0.000000 Sn\n0.801833 0.844765 0.000000 Sn\n0.663424 0.505542 0.500000 Sn\n0.336576 0.494458 0.500000 Sn\n0.163424 0.994458 0.500000 Sn\n0.836576 0.005542 0.500000 Sn\n0.494458 0.663424 0.500000 Sn\n0.505542 0.336576 0.500000 Sn\n0.005542 0.163424 0.500000 Sn\n0.994458 0.836576 0.500000 Sn\n0.746138 0.527334 0.000000 Ir\n0.253862 0.472666 0.000000 Ir\n0.246138 0.972666 0.000000 Ir\n0.753862 0.027334 0.000000 Ir\n0.472666 0.746138 0.000000 Ir\n0.527334 0.253862 0.000000 Ir\n0.027334 0.246138 0.000000 Ir\n0.972666 0.753862 0.000000 Ir\n",
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"formula_full": "Pr10 Sn20 Ir8",
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"spacegroup": 127
},
{
"id": "mp-646",
"created_at": "2022-09-04T14:41:54.957284Z",
"structure_string": "Pr1 Cd1\n1.0\n3.885332 0.000000 0.000000\n0.000000 3.885332 0.000000\n0.000000 0.000000 3.885332\nPr Cd\n1 1\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cd\n",
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{
"id": "mp-1185423",
"created_at": "2022-09-04T14:42:03.303672Z",
"structure_string": "Li1 Zr1 Pd2\n1.0\n0.000000 3.223450 3.223450\n3.223450 0.000000 3.223450\n3.223450 3.223450 0.000000\nLi Zr Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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{
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"structure_string": "Hf1 Mo2\n1.0\n0.000000 2.405472 6.782221\n1.617756 0.000000 6.782221\n1.617756 2.405472 0.000000\nHf Mo\n1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.325507 0.325507 0.674493 Mo\n0.674493 0.674493 0.325507 Mo\n",
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{
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"structure_string": "Ce7 O12\n1.0\n4.381938 -5.185102 0.000000\n4.381938 5.185102 0.000000\n-1.753539 0.000000 6.558335\nCe O\n7 12\ndirect\n0.861757 0.700143 0.399096 Ce\n0.399096 0.861757 0.700143 Ce\n0.700143 0.399096 0.861757 Ce\n0.138243 0.299857 0.600904 Ce\n0.600904 0.138243 0.299857 Ce\n0.299857 0.600904 0.138243 Ce\n0.000000 0.000000 0.000000 Ce\n0.071768 0.930285 0.679029 O\n0.679029 0.071768 0.930285 O\n0.930285 0.679029 0.071768 O\n0.928232 0.069715 0.320971 O\n0.320971 0.928232 0.069715 O\n0.069715 0.320971 0.928232 O\n0.567554 0.822312 0.417445 O\n0.177688 0.582555 0.432446 O\n0.582555 0.432446 0.177688 O\n0.432446 0.177688 0.582555 O\n0.822312 0.417445 0.567554 O\n0.417445 0.567554 0.822312 O\n",
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{
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"structure_string": "Pt4 N8 Cl8\n1.0\n5.209054 0.000000 0.000000\n0.000000 9.201537 0.000000\n0.000000 0.000000 9.425450\nPt N Cl\n4 8 8\ndirect\n0.500000 0.250853 0.502981 Pt\n0.000000 0.749147 0.002981 Pt\n0.000000 0.249588 0.509074 Pt\n0.500000 0.750412 0.009074 Pt\n0.500000 0.966604 0.980298 N\n0.500000 0.532130 0.999287 N\n0.000000 0.033396 0.480298 N\n0.000000 0.467870 0.499287 N\n0.500000 0.741001 0.798578 N\n0.500000 0.760162 0.206436 N\n0.000000 0.239838 0.706436 N\n0.000000 0.258999 0.298578 N\n0.500000 0.502007 0.508945 Cl\n0.500000 0.000107 0.489843 Cl\n0.000000 0.497993 0.008945 Cl\n0.000000 0.999893 0.989843 Cl\n0.500000 0.261178 0.257618 Cl\n0.500000 0.240311 0.748218 Cl\n0.000000 0.759689 0.248218 Cl\n0.000000 0.738822 0.757618 Cl\n",
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{
"id": "mp-1211561",
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"structure_string": "La16 Mg4 Ni4\n1.0\n0.000000 7.147506 7.147506\n7.147506 0.000000 7.147506\n7.147506 7.147506 0.000000\nLa Mg Ni\n16 4 4\ndirect\n0.593971 0.593971 0.593971 La\n0.593971 0.593971 0.218087 La\n0.593971 0.218087 0.593971 La\n0.218087 0.593971 0.593971 La\n0.061523 0.438477 0.438477 La\n0.438477 0.061523 0.061523 La\n0.438477 0.061523 0.438477 La\n0.061523 0.438477 0.061523 La\n0.438477 0.438477 0.061523 La\n0.061523 0.061523 0.438477 La\n0.186088 0.813912 0.813912 La\n0.813912 0.186088 0.186088 La\n0.813912 0.186088 0.813912 La\n0.186088 0.813912 0.186088 La\n0.813912 0.813912 0.186088 La\n0.186088 0.186088 0.813912 La\n0.829359 0.829359 0.829359 Mg\n0.829359 0.829359 0.511924 Mg\n0.829359 0.511924 0.829359 Mg\n0.511924 0.829359 0.829359 Mg\n0.391433 0.391433 0.391433 Ni\n0.391433 0.391433 0.825700 Ni\n0.391433 0.825700 0.391433 Ni\n0.825700 0.391433 0.391433 Ni\n",
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{
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"structure_string": "La1 Mg14 Co1\n1.0\n6.485234 0.000000 0.000000\n-3.242617 5.616377 0.000000\n-0.000000 -0.000000 10.186691\nLa Mg Co\n1 14 1\ndirect\n0.166667 0.333333 0.625000 La\n0.160800 0.830399 0.125000 Mg\n0.179500 0.839750 0.625000 Mg\n0.669601 0.339200 0.125000 Mg\n0.660250 0.320500 0.625000 Mg\n0.669601 0.830399 0.125000 Mg\n0.660250 0.839750 0.625000 Mg\n0.329467 0.170533 0.355426 Mg\n0.329467 0.170533 0.894574 Mg\n0.329467 0.658934 0.355426 Mg\n0.329467 0.658934 0.894574 Mg\n0.841066 0.170533 0.355426 Mg\n0.841066 0.170533 0.894574 Mg\n0.833333 0.666667 0.383654 Mg\n0.833333 0.666667 0.866346 Mg\n0.166667 0.333333 0.125000 Co\n",
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{
"id": "mp-1212873",
"created_at": "2022-09-04T14:42:00.674270Z",
"structure_string": "Dy4 Cr4 O8\n1.0\n-3.048811 3.048811 5.923840\n3.048811 -3.048811 5.923840\n3.048811 3.048811 -5.923840\nDy Cr O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 Dy\n0.375000 0.625000 0.750000 Dy\n0.375000 0.625000 0.250000 Dy\n0.375000 0.125000 0.750000 Dy\n0.375000 0.125000 0.250000 Cr\n0.875000 0.125000 0.750000 Cr\n0.875000 0.125000 0.250000 Cr\n0.875000 0.625000 0.750000 Cr\n0.174644 0.396883 0.222238 O\n0.174644 0.952406 0.777762 O\n0.146883 0.424644 0.722238 O\n0.575356 0.853117 0.277762 O\n0.702406 0.424644 0.277762 O\n0.575356 0.297594 0.722238 O\n0.603117 0.825356 0.777762 O\n0.047594 0.825356 0.222238 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Dy",
"Cr",
"O"
],
"chemical_system": "Cr-Dy-O",
"density": 7.433489122948982,
"density_atomic": 0.07264331692347019,
"volume": 220.2542598220841,
"volume_molar": 8.290013472738769,
"formula_full": "Dy4 Cr4 O8",
"formula_reduced": "DyCrO2",
"formula_anonymous": "ABC2",
"energy": -135.941481,
"energy_per_atom": -8.4963425625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -122.449481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.1222586,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.910000Z",
"spacegroup": 141
}
]
}