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{
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{
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{
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{
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"structure_string": "Sm3 Dy1\n1.0\n5.109491 0.000000 0.000000\n0.000000 5.109491 0.000000\n0.000000 0.000000 5.109491\nSm Dy\n3 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Dy\n",
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{
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{
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"id": "mp-1201595",
"created_at": "2022-09-04T14:44:07.423717Z",
"structure_string": "Fe4 S6 O46\n1.0\n6.527457 0.000000 0.000000\n-1.960857 6.759210 0.000000\n-2.425620 -1.837273 25.033515\nFe S O\n4 6 46\ndirect\n0.105095 0.336566 0.093827 Fe\n0.894905 0.663434 0.906173 Fe\n0.487955 0.167873 0.625097 Fe\n0.512045 0.832127 0.374903 Fe\n0.250537 0.944898 0.279049 S\n0.749463 0.055102 0.720951 S\n0.098545 0.773031 0.577420 S\n0.901455 0.226969 0.422580 S\n0.433704 0.757068 0.080124 S\n0.566296 0.242932 0.919876 S\n0.073874 0.961403 0.309603 O\n0.926126 0.038597 0.690397 O\n0.411807 0.139112 0.280416 O\n0.588193 0.860888 0.719584 O\n0.168173 0.868147 0.223785 O\n0.831827 0.131853 0.776215 O\n0.356516 0.796405 0.305402 O\n0.643484 0.203595 0.694598 O\n0.207095 0.687430 0.538372 O\n0.792905 0.312570 0.461628 O\n0.992057 0.618154 0.610980 O\n0.007943 0.381846 0.389020 O\n0.053122 0.130675 0.448187 O\n0.946878 0.869325 0.551813 O\n0.270878 0.929685 0.614703 O\n0.729122 0.070315 0.385297 O\n0.333661 0.837346 0.035087 O\n0.666339 0.162654 0.964913 O\n0.467111 0.091865 0.876300 O\n0.532889 0.908135 0.123700 O\n0.414113 0.342402 0.938853 O\n0.585887 0.657598 0.061147 O\n0.253289 0.602202 0.104399 O\n0.746711 0.397798 0.895601 O\n0.022697 0.402397 0.215005 O\n0.977303 0.597603 0.784995 O\n0.494370 0.377450 0.178701 O\n0.505630 0.622550 0.821299 O\n0.033929 0.103095 0.119652 O\n0.966071 0.896905 0.880348 O\n0.217130 0.235502 0.047887 O\n0.782870 0.764498 0.952113 O\n0.156932 0.688953 0.917461 O\n0.843068 0.311047 0.082539 O\n0.348944 0.793568 0.440966 O\n0.651056 0.206432 0.559034 O\n0.307480 0.454953 0.669807 O\n0.692520 0.545047 0.330193 O\n0.530983 0.500277 0.354560 O\n0.469017 0.499723 0.645440 O\n0.495387 0.287236 0.549616 O\n0.504613 0.712764 0.450384 O\n0.415619 0.463444 0.795957 O\n0.584381 0.536556 0.204043 O\n0.101687 0.732033 0.764829 O\n0.898313 0.267967 0.235171 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Fe",
"S",
"O"
],
"chemical_system": "Fe-O-S",
"density": 1.7315803926507,
"density_atomic": 0.050702133433875855,
"volume": 1104.49001269411,
"volume_molar": 11.87748986510378,
"formula_full": "Fe4 S6 O46",
"formula_reduced": "Fe2S3O23",
"formula_anonymous": "A2B3C23",
"energy": -315.32832471,
"energy_per_atom": -5.63086294125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.89832471,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 39.5066257,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.813000Z",
"spacegroup": 2
}
]
}