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"structure_string": "Fe4 P16 O44\n1.0\n9.315292 0.000000 0.000000\n-0.126561 9.363790 0.000000\n-3.386024 -3.586027 9.635726\nFe P O\n4 16 44\ndirect\n0.227812 0.769731 0.500987 Fe\n0.772188 0.230269 0.499013 Fe\n0.744092 0.721124 0.979607 Fe\n0.255908 0.278876 0.020393 Fe\n0.585446 0.390646 0.715174 P\n0.414554 0.609354 0.284826 P\n0.089687 0.946053 0.753621 P\n0.910313 0.053947 0.246379 P\n0.763338 0.923921 0.611725 P\n0.236662 0.076079 0.388275 P\n0.559665 0.912539 0.771791 P\n0.440335 0.087461 0.228209 P\n0.096389 0.727257 0.911209 P\n0.903611 0.272743 0.088791 P\n0.568275 0.250245 0.926409 P\n0.431725 0.749755 0.073591 P\n0.262890 0.414399 0.557320 P\n0.737110 0.585601 0.442680 P\n0.097675 0.404251 0.759695 P\n0.902325 0.595749 0.240305 P\n0.946256 0.310034 0.694013 O\n0.053744 0.689966 0.305987 O\n0.812308 0.904709 0.179959 O\n0.187692 0.095291 0.820041 O\n0.293684 0.480518 0.191562 O\n0.706316 0.519482 0.808438 O\n0.816835 0.639875 0.355480 O\n0.183165 0.360125 0.644520 O\n0.367584 0.027485 0.325652 O\n0.632416 0.972515 0.674348 O\n0.918291 0.166740 0.383672 O\n0.081709 0.833260 0.616328 O\n0.738926 0.741048 0.563212 O\n0.261074 0.258952 0.436788 O\n0.587494 0.186015 0.313858 O\n0.412506 0.813985 0.686142 O\n0.315251 0.137163 0.132826 O\n0.684749 0.862837 0.867174 O\n0.196882 0.530989 0.500818 O\n0.803118 0.469011 0.499182 O\n0.912393 0.971262 0.745547 O\n0.087607 0.028738 0.254453 O\n0.249992 0.729278 0.031963 O\n0.750008 0.270722 0.968037 O\n0.515209 0.312556 0.803353 O\n0.484791 0.687444 0.196647 O\n0.917213 0.414837 0.222574 O\n0.082787 0.585163 0.777426 O\n0.793170 0.591650 0.104869 O\n0.206830 0.408350 0.895131 O\n0.610385 0.264288 0.600398 O\n0.389615 0.735712 0.399602 O\n0.030345 0.263019 0.034189 O\n0.969655 0.736981 0.965811 O\n0.564543 0.534416 0.349368 O\n0.435457 0.465584 0.650632 O\n0.494169 0.681453 0.960803 O\n0.505831 0.318547 0.039197 O\n0.517977 0.073477 0.859891 O\n0.482023 0.926523 0.140109 O\n0.135406 0.866291 0.872259 O\n0.864594 0.133709 0.127741 O\n0.761746 0.987082 0.503262 O\n0.238254 0.012918 0.496738 O\n",
"nsites": 64,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.811261275946686,
"density_atomic": 0.07614605246898785,
"volume": 840.4900572628554,
"volume_molar": 7.90867098783965,
"formula_full": "Fe4 P16 O44",
"formula_reduced": "FeP4O11",
"formula_anonymous": "AB4C11",
"energy": -487.99310619,
"energy_per_atom": -7.62489228421875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -448.74110619,
"band_gap": 4.329000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000178,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:18.382000Z",
"spacegroup": 2
},
{
"id": "mp-7950",
"created_at": "2022-09-04T14:47:56.406688Z",
"structure_string": "Th2 Se2 O2\n1.0\n4.041226 0.000000 0.000000\n0.000000 4.041226 0.000000\n0.000000 0.000000 7.106093\nTh Se O\n2 2 2\ndirect\n0.500000 0.000000 0.187691 Th\n0.000000 0.500000 0.812309 Th\n0.500000 0.000000 0.635841 Se\n0.000000 0.500000 0.364159 Se\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Th",
"Se",
"O"
],
"chemical_system": "O-Se-Th",
"density": 9.35763946524621,
"density_atomic": 0.05170042182638195,
"volume": 116.05321171554328,
"volume_molar": 11.648146276684713,
"formula_full": "Th2 Se2 O2",
"formula_reduced": "ThSeO",
"formula_anonymous": "ABC",
"energy": -51.54083723000001,
"energy_per_atom": -8.590139538333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.22283723000001,
"band_gap": 0.7690000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0026318,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:15.915000Z",
"spacegroup": 129
}
]
}