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{
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"created_at": "2022-09-04T14:40:54.902929Z",
"structure_string": "Mg18 Pd6\n1.0\n4.021080 -6.964714 0.000000\n4.021080 6.964714 0.000000\n0.000000 0.000000 8.410765\nMg Pd\n18 6\ndirect\n0.000000 0.000000 0.496620 Mg\n0.000000 0.000000 0.996620 Mg\n0.666667 0.333333 0.115581 Mg\n0.333333 0.666667 0.615581 Mg\n0.666667 0.333333 0.615581 Mg\n0.333333 0.666667 0.115581 Mg\n0.376333 0.000000 0.395096 Mg\n0.376333 0.376333 0.895096 Mg\n0.000000 0.623667 0.895096 Mg\n0.000000 0.376333 0.395096 Mg\n0.623667 0.623667 0.395096 Mg\n0.623667 0.000000 0.895096 Mg\n0.718781 0.000000 0.238860 Mg\n0.718781 0.718781 0.738860 Mg\n0.000000 0.281219 0.738860 Mg\n0.000000 0.718781 0.238860 Mg\n0.281219 0.281219 0.238860 Mg\n0.281219 0.000000 0.738860 Mg\n0.672383 0.000000 0.567484 Pd\n0.672383 0.672383 0.067484 Pd\n0.000000 0.327617 0.067484 Pd\n0.000000 0.672383 0.567484 Pd\n0.327617 0.327617 0.567484 Pd\n0.327617 0.000000 0.067484 Pd\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Mg",
"Pd"
],
"chemical_system": "Mg-Pd",
"density": 3.792747316760984,
"density_atomic": 0.0509447864979845,
"volume": 471.09825459666024,
"volume_molar": 11.820916670714189,
"formula_full": "Mg18 Pd6",
"formula_reduced": "Mg3Pd",
"formula_anonymous": "AB3",
"energy": -69.99730777,
"energy_per_atom": -2.916554490416667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.99730777,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0244958,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.713000Z",
"spacegroup": 185
},
{
"id": "mp-1226568",
"created_at": "2022-09-04T14:40:43.421230Z",
"structure_string": "Cr3 B12 Rh25\n1.0\n4.823520 0.000000 0.000000\n-0.000711 7.522123 0.000000\n-0.020910 -0.011337 12.984704\nCr B Rh\n3 12 25\ndirect\n0.009234 0.684694 0.774542 Cr\n0.012657 0.999135 0.459218 Cr\n0.008778 0.506069 0.954357 Cr\n0.726964 0.224992 0.405917 B\n0.725928 0.724061 0.906778 B\n0.724682 0.776302 0.405697 B\n0.726006 0.277256 0.906378 B\n0.734882 0.000560 0.187974 B\n0.726949 0.498599 0.686035 B\n0.236293 0.283635 0.093481 B\n0.234604 0.783844 0.595117 B\n0.235797 0.716089 0.093859 B\n0.236481 0.214535 0.593724 B\n0.236514 0.499743 0.310558 B\n0.237587 0.998218 0.809958 B\n0.498694 0.000426 0.333704 Rh\n0.500883 0.502992 0.832977 Rh\n0.005260 0.500123 0.164465 Rh\n0.007414 0.996755 0.667059 Rh\n0.837126 0.192471 0.059626 Rh\n0.832422 0.689565 0.565133 Rh\n0.834074 0.807352 0.061345 Rh\n0.834489 0.307605 0.560693 Rh\n0.837901 0.501947 0.376974 Rh\n0.836333 0.994489 0.874313 Rh\n0.326697 0.310608 0.438824 Rh\n0.315164 0.806246 0.935183 Rh\n0.325655 0.689341 0.439404 Rh\n0.325595 0.188148 0.936917 Rh\n0.336957 0.999324 0.121981 Rh\n0.323372 0.501674 0.625243 Rh\n0.487261 0.685192 0.226970 Rh\n0.489122 0.184243 0.727845 Rh\n0.487152 0.315826 0.226586 Rh\n0.502812 0.808507 0.729720 Rh\n0.501570 0.500033 0.038480 Rh\n0.502486 0.997803 0.540454 Rh\n0.984402 0.819451 0.277862 Rh\n0.986659 0.331501 0.777312 Rh\n0.985707 0.180648 0.277341 Rh\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Cr",
"B",
"Rh"
],
"chemical_system": "B-Cr-Rh",
"density": 10.074630360819764,
"density_atomic": 0.08490307568743527,
"volume": 471.12545306670864,
"volume_molar": 7.092959484966234,
"formula_full": "Cr3 B12 Rh25",
"formula_reduced": "Cr3B12Rh25",
"formula_anonymous": "A3B12C25",
"energy": -303.13114177,
"energy_per_atom": -7.57827854425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.13114177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0239398,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.383000Z",
"spacegroup": 1
}
]
}