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{
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{
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{
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{
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"id": "mp-15123",
"created_at": "2022-09-04T14:40:28.333799Z",
"structure_string": "Th1 Al4 C4\n1.0\n-4.123736 4.123736 1.671250\n4.123736 -4.123736 1.671250\n4.123736 4.123736 -1.671250\nTh Al C\n1 4 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.641486 0.820972 0.462458 Al\n0.358514 0.179028 0.537542 Al\n0.820972 0.358514 0.179485 Al\n0.179028 0.641486 0.820515 Al\n0.248342 0.411027 0.659369 C\n0.751658 0.588973 0.340631 C\n0.411027 0.751658 0.162685 C\n0.588973 0.248342 0.837315 C\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Th",
"Al",
"C"
],
"chemical_system": "Al-C-Th",
"density": 5.667683036292505,
"density_atomic": 0.07916977115213594,
"volume": 113.67975262559776,
"volume_molar": 7.606616354148103,
"formula_full": "Th1 Al4 C4",
"formula_reduced": "Th(AlC)4",
"formula_anonymous": "AB4C4",
"energy": -61.10529376,
"energy_per_atom": -6.789477084444445,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.10529376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.65e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.663000Z",
"spacegroup": 87
},
{
"id": "mp-555994",
"created_at": "2022-09-04T14:40:27.006859Z",
"structure_string": "Sr6 Li2 Cr2 N8 O1\n1.0\n6.211386 0.000000 0.000000\n2.354487 6.454023 0.000000\n1.957235 0.370159 7.335237\nSr Li Cr N O\n6 2 2 8 1\ndirect\n0.199872 0.379402 0.301979 Sr\n0.292825 0.864556 0.070382 Sr\n0.700057 0.188004 0.468009 Sr\n0.299943 0.811996 0.531991 Sr\n0.707175 0.135444 0.929618 Sr\n0.800128 0.620598 0.698021 Sr\n0.225395 0.509660 0.908311 Li\n0.774605 0.490340 0.091689 Li\n0.788236 0.787961 0.250783 Cr\n0.211764 0.212039 0.749217 Cr\n0.533550 0.011384 0.265466 N\n0.987011 0.820084 0.364852 N\n0.715083 0.568596 0.357549 N\n0.922537 0.744678 0.020518 N\n0.284917 0.431404 0.642451 N\n0.466450 0.988616 0.734534 N\n0.077463 0.255322 0.979482 N\n0.012989 0.179916 0.635148 N\n0.500000 0.500000 0.000000 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
"Sr",
"Li",
"Cr",
"N",
"O"
],
"chemical_system": "Cr-Li-N-O-Sr",
"density": 4.357472993359089,
"density_atomic": 0.06461307692511979,
"volume": 294.05812111407624,
"volume_molar": 9.32031261563208,
"formula_full": "Sr6 Li2 Cr2 N8 O1",
"formula_reduced": "Sr6Li2Cr2N8O",
"formula_anonymous": "AB2C2D6E8",
"energy": -123.91448337,
"energy_per_atom": -6.521814914210526,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.34148337,
"band_gap": 1.8288,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004719,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.262000Z",
"spacegroup": 2
}
]
}