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"id": "mp-1227750",
"created_at": "2022-09-04T14:39:11.717329Z",
"structure_string": "Ca24 Mn4 Al44\n1.0\n2.855191 -4.945335 0.000000\n2.855191 4.945335 0.000000\n0.000000 0.000000 54.154965\nCa Mn Al\n24 4 44\ndirect\n0.000000 0.000000 0.135358 Ca\n0.000000 0.000000 0.468797 Ca\n0.000000 0.000000 0.802131 Ca\n0.000000 0.000000 0.198001 Ca\n0.000000 0.000000 0.530796 Ca\n0.000000 0.000000 0.864121 Ca\n0.000000 0.000000 0.302127 Ca\n0.000000 0.000000 0.636402 Ca\n0.000000 0.000000 0.969729 Ca\n0.000000 0.000000 0.031289 Ca\n0.000000 0.000000 0.364619 Ca\n0.000000 0.000000 0.698014 Ca\n0.666667 0.333333 0.281284 Ca\n0.666667 0.333333 0.614589 Ca\n0.666667 0.333333 0.947895 Ca\n0.333333 0.666667 0.051889 Ca\n0.333333 0.666667 0.385406 Ca\n0.333333 0.666667 0.718569 Ca\n0.333333 0.666667 0.114808 Ca\n0.333333 0.666667 0.448112 Ca\n0.333333 0.666667 0.781411 Ca\n0.666667 0.333333 0.218493 Ca\n0.666667 0.333333 0.552299 Ca\n0.666667 0.333333 0.885612 Ca\n0.666667 0.333333 0.125285 Mn\n0.666667 0.333333 0.457891 Mn\n0.666667 0.333333 0.791236 Mn\n0.333333 0.666667 0.208012 Mn\n0.832800 0.665599 0.084502 Al\n0.832771 0.665543 0.417856 Al\n0.832748 0.665497 0.751176 Al\n0.832800 0.167200 0.084502 Al\n0.832771 0.167229 0.417856 Al\n0.832748 0.167252 0.751176 Al\n0.334401 0.167200 0.084502 Al\n0.334457 0.167229 0.417856 Al\n0.334503 0.167252 0.751176 Al\n0.167386 0.334771 0.248763 Al\n0.162469 0.324939 0.583336 Al\n0.162435 0.324871 0.916674 Al\n0.167386 0.832614 0.248763 Al\n0.162469 0.837531 0.583336 Al\n0.162435 0.837565 0.916674 Al\n0.665229 0.832614 0.248763 Al\n0.675061 0.837531 0.583336 Al\n0.675129 0.837565 0.916674 Al\n0.499903 0.999806 0.166727 Al\n0.502893 0.005786 0.498839 Al\n0.503054 0.006109 0.832195 Al\n0.499903 0.500097 0.166727 Al\n0.502893 0.497107 0.498839 Al\n0.503054 0.496946 0.832195 Al\n0.000194 0.500097 0.166727 Al\n0.994214 0.497107 0.498839 Al\n0.993891 0.496946 0.832195 Al\n0.500594 0.001188 0.999893 Al\n0.499934 0.999868 0.333343 Al\n0.500565 0.001129 0.666565 Al\n0.499934 0.500066 0.333343 Al\n0.500565 0.499435 0.666565 Al\n0.500594 0.499406 0.999893 Al\n0.998812 0.499406 0.999893 Al\n0.000132 0.500066 0.333343 Al\n0.998871 0.499435 0.666565 Al\n0.333333 0.666667 0.541445 Al\n0.333333 0.666667 0.874754 Al\n0.333333 0.666667 0.290335 Al\n0.333333 0.666667 0.623779 Al\n0.333333 0.666667 0.957100 Al\n0.666667 0.333333 0.042937 Al\n0.666667 0.333333 0.376295 Al\n0.666667 0.333333 0.709568 Al\n",
"nsites": 72,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"Al"
],
"chemical_system": "Al-Ca-Mn",
"density": 2.5720565458162232,
"density_atomic": 0.04707966229774106,
"volume": 1529.3227794340964,
"volume_molar": 12.791384785036893,
"formula_full": "Ca24 Mn4 Al44",
"formula_reduced": "Ca6MnAl11",
"formula_anonymous": "AB6C11",
"energy": -270.70466322,
"energy_per_atom": -3.7597869891666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.70466322,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.1007518,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.446000Z",
"spacegroup": 156
}
]
}