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{
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{
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{
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{
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{
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"structure_string": "Co6 Se8\n1.0\n0.000000 4.926594 4.926594\n4.926594 0.000000 4.926594\n4.926594 4.926594 0.000000\nCo Se\n6 8\ndirect\n0.750000 0.750000 0.750000 Co\n0.500000 0.500000 0.500000 Co\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.625000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.882492 0.882492 0.882492 Se\n0.897476 0.367508 0.367508 Se\n0.367508 0.897476 0.367508 Se\n0.367508 0.367508 0.897476 Se\n0.882492 0.352524 0.882492 Se\n0.882492 0.882492 0.352524 Se\n0.352524 0.882492 0.882492 Se\n0.367508 0.367508 0.367508 Se\n",
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{
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"structure_string": "Li4 N1 O1\n1.0\n3.312866 0.000000 0.000000\n0.000000 3.312866 0.000000\n0.000000 0.000000 4.936518\nLi N O\n4 1 1\ndirect\n0.000000 0.500000 0.263848 Li\n0.500000 0.000000 0.736152 Li\n0.000000 0.500000 0.736152 Li\n0.500000 0.000000 0.263848 Li\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 O\n",
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{
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{
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"structure_string": "Co29 O40\n1.0\n8.337371 0.000000 0.000000\n4.137413 9.322291 0.000000\n4.159263 0.069619 9.366251\nCo O\n29 40\ndirect\n0.171225 0.550578 0.858323 Co\n0.900125 0.905110 0.801959 Co\n0.501820 0.000605 0.997340 Co\n0.572633 0.955086 0.648631 Co\n0.199328 0.205879 0.900172 Co\n0.300262 0.300430 0.598057 Co\n0.897890 0.395331 0.805190 Co\n0.697538 0.697896 0.897496 Co\n0.977924 0.345100 0.450441 Co\n0.596672 0.599576 0.701277 Co\n0.694398 0.700529 0.400887 Co\n0.218855 0.857185 0.949261 Co\n0.306005 0.801136 0.597991 Co\n0.102270 0.103833 0.697444 Co\n0.375568 0.748166 0.247104 Co\n0.998929 0.001069 0.500098 Co\n0.625884 0.249130 0.750689 Co\n0.102034 0.100075 0.199303 Co\n0.703068 0.196851 0.399832 Co\n0.503608 0.499085 0.501644 Co\n0.405465 0.392464 0.295594 Co\n0.498599 0.493583 0.003805 Co\n0.027712 0.650670 0.546970 Co\n0.095663 0.600489 0.201757 Co\n0.899580 0.904617 0.289348 Co\n0.796966 0.799987 0.095997 Co\n0.429867 0.051001 0.343901 Co\n0.298401 0.300176 0.102259 Co\n0.828521 0.448386 0.150886 Co\n0.928700 0.713013 0.911142 O\n0.741404 0.973946 0.995760 O\n0.649742 0.899897 0.811635 O\n0.428213 0.209118 0.915552 O\n0.328283 0.116601 0.693384 O\n0.981153 0.198085 0.870973 O\n0.149318 0.390133 0.797568 O\n0.063761 0.290689 0.609399 O\n0.742884 0.499410 0.991518 O\n0.649600 0.411081 0.804745 O\n0.841108 0.594458 0.713039 O\n0.459655 0.688997 0.902826 O\n0.736846 0.508074 0.503435 O\n0.359315 0.602860 0.692230 O\n0.552811 0.790458 0.594657 O\n0.452842 0.694050 0.410616 O\n0.145613 0.916660 0.783607 O\n0.043662 0.820924 0.603665 O\n0.232299 0.005565 0.513479 O\n0.878599 0.095059 0.699471 O\n0.137999 0.914335 0.300427 O\n0.761261 0.011069 0.488289 O\n0.939231 0.184427 0.403663 O\n0.851340 0.099226 0.227047 O\n0.549251 0.294462 0.583213 O\n0.474593 0.204447 0.397747 O\n0.647249 0.385414 0.314337 O\n0.270069 0.480283 0.495993 O\n0.515383 0.316316 0.106001 O\n0.167663 0.391261 0.286820 O\n0.331610 0.590271 0.200632 O\n0.241658 0.494458 0.025766 O\n0.948236 0.707803 0.380836 O\n0.857776 0.616200 0.198230 O\n0.017339 0.807947 0.102100 O\n0.667527 0.884704 0.282261 O\n0.575851 0.793006 0.089728 O\n0.350578 0.106397 0.180580 O\n0.261332 0.014029 0.001134 O\n0.071899 0.287316 0.099929 O\n",
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{
"id": "mp-989621",
"created_at": "2022-09-04T14:42:12.259647Z",
"structure_string": "La2 Os2 N6\n1.0\n3.665257 0.000000 0.000000\n0.000000 5.700173 0.000000\n0.000000 0.000000 6.747489\nLa Os N\n2 2 6\ndirect\n0.000000 0.250000 0.207788 La\n0.000000 0.750000 0.792212 La\n0.500000 0.250000 0.805246 Os\n0.500000 0.750000 0.194754 Os\n0.500000 0.507349 0.405753 N\n0.500000 0.000000 0.000000 N\n0.500000 0.992651 0.405753 N\n0.500000 0.492651 0.594247 N\n0.500000 0.500000 0.000000 N\n0.500000 0.007349 0.594247 N\n",
"nsites": 10,
"nelements": 3,
"elements": [
"La",
"Os",
"N"
],
"chemical_system": "La-N-Os",
"density": 8.74380415861319,
"density_atomic": 0.07093577962367494,
"volume": 140.97258186279922,
"volume_molar": 8.489567312783999,
"formula_full": "La2 Os2 N6",
"formula_reduced": "LaOsN3",
"formula_anonymous": "ABC3",
"energy": -88.48004700000001,
"energy_per_atom": -8.8480047,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.31404700000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003818,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:41.855000Z",
"spacegroup": 51
},
{
"id": "mp-1217723",
"created_at": "2022-09-04T14:42:20.728495Z",
"structure_string": "Tb2 Fe17 N2\n1.0\n4.269615 4.841154 0.000000\n-4.269615 4.841154 0.000000\n0.000000 0.973461 6.444725\nTb Fe N\n2 17 2\ndirect\n0.340956 0.340956 0.344011 Tb\n0.659044 0.659044 0.655989 Tb\n0.655388 0.655388 0.144860 Fe\n0.654912 0.147100 0.660375 Fe\n0.147100 0.654912 0.660375 Fe\n0.344612 0.344612 0.855140 Fe\n0.345088 0.852900 0.339625 Fe\n0.852900 0.345088 0.339625 Fe\n0.708741 0.291259 0.000000 Fe\n0.283610 0.998098 0.717708 Fe\n0.001902 0.716390 0.282292 Fe\n0.716390 0.001902 0.282292 Fe\n0.998098 0.283610 0.717708 Fe\n0.291259 0.708741 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.095739 0.095739 0.095085 Fe\n0.904261 0.904261 0.904915 Fe\n0.500000 0.000000 0.500000 N\n0.000000 0.500000 0.500000 N\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Tb",
"Fe",
"N"
],
"chemical_system": "Fe-N-Tb",
"density": 8.072790663619426,
"density_atomic": 0.0788219718119165,
"volume": 266.4231751282473,
"volume_molar": 7.640180296897316,
"formula_full": "Tb2 Fe17 N2",
"formula_reduced": "Tb2Fe17N2",
"formula_anonymous": "A2B2C17",
"energy": -174.04215916000004,
"energy_per_atom": -8.287721864761906,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.32015916,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.5262056,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.527000Z",
"spacegroup": 12
}
]
}