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{
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{
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{
"id": "mp-1208915",
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{
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"structure_string": "Li4 Fe6 P6 O24\n1.0\n4.484954 7.230502 0.000000\n-4.484954 7.230502 0.000000\n0.000000 4.290325 7.185573\nLi Fe P O\n4 6 6 24\ndirect\n0.356505 0.643495 0.500000 Li\n0.655837 0.344163 0.000000 Li\n0.250375 0.152651 0.596864 Li\n0.847349 0.749625 0.403136 Li\n0.501533 0.004112 0.243019 Fe\n0.142833 0.646363 0.895578 Fe\n0.655689 0.152542 0.401145 Fe\n0.995888 0.498467 0.756981 Fe\n0.353637 0.857167 0.104422 Fe\n0.847458 0.344311 0.598855 Fe\n0.751776 0.558626 0.188909 P\n0.441374 0.248224 0.811091 P\n0.058484 0.941516 0.500000 P\n0.956938 0.043062 0.000000 P\n0.540819 0.747798 0.699118 P\n0.252202 0.459181 0.300882 P\n0.597255 0.310333 0.785690 O\n0.032025 0.096594 0.564742 O\n0.817605 0.528383 0.347704 O\n0.589066 0.745066 0.185975 O\n0.689667 0.402745 0.214310 O\n0.905024 0.578086 0.995929 O\n0.421914 0.094976 0.004071 O\n0.254934 0.410934 0.814025 O\n0.110484 0.998858 0.075748 O\n0.083251 0.744638 0.649082 O\n0.761200 0.062318 0.149379 O\n0.481934 0.814829 0.864418 O\n0.471617 0.182395 0.652296 O\n0.255362 0.916749 0.350918 O\n0.937682 0.238800 0.850621 O\n0.903406 0.967975 0.435258 O\n0.735317 0.597881 0.690179 O\n0.566097 0.899403 0.504034 O\n0.100597 0.433903 0.495966 O\n0.320206 0.608777 0.282026 O\n0.402119 0.264683 0.309821 O\n0.185171 0.518066 0.135582 O\n0.001142 0.889516 0.924252 O\n0.391223 0.679794 0.717974 O\n",
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"id": "mp-768276",
"created_at": "2022-09-04T14:45:42.918750Z",
"structure_string": "In1 Fe17 O24\n1.0\n-3.000508 4.300500 9.070112\n3.000508 -4.300500 9.070112\n3.000508 4.300500 -9.070112\nIn Fe O\n1 17 24\ndirect\n0.870255 0.000000 0.870255 In\n0.754896 0.251768 0.503129 Fe\n0.921299 0.417528 0.503770 Fe\n0.964972 0.835186 0.129786 Fe\n0.915779 0.915404 0.494835 Fe\n0.915779 0.420944 0.000375 Fe\n0.199932 0.334400 0.865531 Fe\n0.086242 0.582472 0.503770 Fe\n0.251361 0.748232 0.503129 Fe\n0.407115 0.915525 0.491589 Fe\n0.294600 0.164814 0.129786 Fe\n0.252240 0.254832 0.507072 Fe\n0.252240 0.745168 0.997408 Fe\n0.579431 0.579056 0.494835 Fe\n0.579431 0.084596 0.000375 Fe\n0.531131 0.665600 0.865531 Fe\n0.576064 0.084475 0.491589 Fe\n0.635709 0.500000 0.135709 Fe\n0.837231 0.105359 0.270677 O\n0.837231 0.566555 0.731872 O\n0.986906 0.250717 0.736189 O\n0.819529 0.091649 0.727880 O\n0.151331 0.419076 0.732255 O\n0.180539 0.921509 0.259031 O\n0.007728 0.748721 0.259006 O\n0.856965 0.583263 0.273702 O\n0.165318 0.894641 0.731872 O\n0.165318 0.433445 0.270677 O\n0.326452 0.597983 0.259361 O\n0.010404 0.714469 0.724874 O\n0.010404 0.285531 0.295935 O\n0.326452 0.067091 0.728469 O\n0.313179 0.580924 0.732255 O\n0.485472 0.749283 0.736189 O\n0.636231 0.908351 0.727880 O\n0.337522 0.078491 0.259031 O\n0.510285 0.251279 0.259006 O\n0.690439 0.416737 0.273702 O\n0.497549 0.237595 0.735144 O\n0.497549 0.762405 0.259953 O\n0.661378 0.932909 0.259361 O\n0.661378 0.402017 0.728469 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
"In",
"Fe",
"O"
],
"chemical_system": "Fe-In-O",
"density": 5.136672082195002,
"density_atomic": 0.08971455518097043,
"volume": 468.1514600978451,
"volume_molar": 6.712557118354157,
"formula_full": "In1 Fe17 O24",
"formula_reduced": "InFe17O24",
"formula_anonymous": "AB17C24",
"energy": -332.3555452,
"energy_per_atom": -7.9132272666666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.5155452,
"band_gap": 0.2138999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 78.9999881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.030000Z",
"spacegroup": 44
},
{
"id": "mp-1217717",
"created_at": "2022-09-04T14:45:42.921886Z",
"structure_string": "Tb2 Fe1 Si4\n1.0\n0.000000 0.000000 4.058573\n4.051496 0.000000 0.000000\n2.025748 7.909751 0.000000\nTb Fe Si\n2 1 4\ndirect\n0.250000 0.608040 0.783919 Tb\n0.750000 0.389245 0.221509 Tb\n0.250000 0.247958 0.504084 Fe\n0.250000 0.806001 0.387998 Si\n0.750000 0.195476 0.609049 Si\n0.250000 0.961943 0.076115 Si\n0.750000 0.041337 0.917326 Si\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"Si"
],
"chemical_system": "Fe-Si-Tb",
"density": 6.205366919001539,
"density_atomic": 0.0538203418101358,
"volume": 130.06234751711878,
"volume_molar": 11.189339490344654,
"formula_full": "Tb2 Fe1 Si4",
"formula_reduced": "Tb2FeSi4",
"formula_anonymous": "AB2C4",
"energy": -42.89302981,
"energy_per_atom": -6.1275756871428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.17702981,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0109782,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.782000Z",
"spacegroup": 38
}
]
}