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{
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{
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{
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{
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"structure_string": "Ce1 Al2 Ag3\n1.0\n2.739373 -4.806047 0.000000\n2.739373 4.806047 0.000000\n0.000000 0.000000 4.570189\nCe Al Ag\n1 2 3\ndirect\n0.500000 0.500000 0.000000 Ce\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.175885 0.824115 0.000000 Ag\n0.824115 0.175885 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n",
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"structure_string": "K6 Np2 O16\n1.0\n6.833129 0.000000 0.000000\n0.000000 8.822305 0.000000\n-3.751085 0.000000 7.327394\nK Np O\n6 2 16\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.431637 0.723770 0.439113 K\n0.568363 0.223770 0.060887 K\n0.568363 0.276230 0.560887 K\n0.431637 0.776230 0.939113 K\n0.000000 0.500000 0.500000 Np\n0.000000 0.000000 0.000000 Np\n0.271444 0.434061 0.811185 O\n0.728556 0.934061 0.688815 O\n0.728556 0.565939 0.188815 O\n0.271444 0.065939 0.311185 O\n0.111149 0.701286 0.557962 O\n0.888851 0.201286 0.942038 O\n0.888851 0.298714 0.442038 O\n0.111149 0.798714 0.057962 O\n0.175575 0.466661 0.377435 O\n0.824425 0.966661 0.122565 O\n0.824425 0.533339 0.622565 O\n0.175575 0.033339 0.877435 O\n0.456095 0.451562 0.792023 O\n0.543905 0.951562 0.707977 O\n0.543905 0.548438 0.207977 O\n0.456095 0.048438 0.292023 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"Np",
"O"
],
"chemical_system": "K-Np-O",
"density": 3.626070204521178,
"density_atomic": 0.054332540149129714,
"volume": 441.72423991452985,
"volume_molar": 11.083856457788789,
"formula_full": "K6 Np2 O16",
"formula_reduced": "K3NpO8",
"formula_anonymous": "AB3C8",
"energy": -154.383871,
"energy_per_atom": -6.432661291666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.807871,
"band_gap": 0.1050999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9433374,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.564000Z",
"spacegroup": 14
},
{
"id": "mp-1208006",
"created_at": "2022-09-04T14:40:16.824408Z",
"structure_string": "Tm4 Al24 Pd9\n1.0\n-7.346040 0.020096 -1.416496\n-3.688741 6.567688 -0.718870\n0.069279 0.021558 -13.250260\nTm Al Pd\n4 24 9\ndirect\n0.392814 0.169454 0.808681 Tm\n0.607186 0.830546 0.191319 Tm\n0.734147 0.497955 0.808285 Tm\n0.265853 0.502045 0.191715 Tm\n0.684889 0.833992 0.944602 Al\n0.315111 0.166008 0.055398 Al\n0.145579 0.833537 0.560526 Al\n0.854421 0.166463 0.439474 Al\n0.478601 0.166692 0.558335 Al\n0.521399 0.833308 0.441665 Al\n0.216117 0.165564 0.328577 Al\n0.783883 0.834436 0.671423 Al\n0.437213 0.505611 0.671466 Al\n0.562787 0.494389 0.328534 Al\n0.108574 0.160081 0.670330 Al\n0.891426 0.839919 0.329670 Al\n0.353780 0.499414 0.944748 Al\n0.646220 0.500586 0.055252 Al\n0.016274 0.167562 0.952765 Al\n0.983726 0.832438 0.047235 Al\n0.187058 0.499618 0.441058 Al\n0.812942 0.500382 0.558942 Al\n0.733055 0.163343 0.183099 Al\n0.266945 0.836657 0.816901 Al\n0.061496 0.630645 0.815352 Al\n0.938504 0.369355 0.184648 Al\n0.854578 0.042014 0.816179 Al\n0.145422 0.957986 0.183821 Al\n0.119764 0.492516 0.638518 Pd\n0.880236 0.507484 0.361482 Pd\n0.657305 0.171056 0.999518 Pd\n0.342695 0.828944 0.000482 Pd\n0.538642 0.166778 0.361104 Pd\n0.461358 0.833221 0.638896 Pd\n0.778066 0.174356 0.637514 Pd\n0.221934 0.825644 0.362486 Pd\n0.000000 0.500000 0.000000 Pd\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Tm",
"Al",
"Pd"
],
"chemical_system": "Al-Pd-Tm",
"density": 5.928286884288118,
"density_atomic": 0.05790852575567755,
"volume": 638.9387316836052,
"volume_molar": 10.399402646525788,
"formula_full": "Tm4 Al24 Pd9",
"formula_reduced": "Tm4(Al8Pd3)3",
"formula_anonymous": "A4B9C24",
"energy": -180.30245982,
"energy_per_atom": -4.873039454594594,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.30245982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.005474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.744000Z",
"spacegroup": 2
}
]
}