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{
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{
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"structure_string": "Np1 Mo6 Se8\n1.0\n4.833885 -4.755574 0.000000\n4.833885 4.755574 0.000000\n0.155354 0.000000 6.779218\nNp Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Np\n0.766117 0.575746 0.439703 Mo\n0.439703 0.766117 0.575746 Mo\n0.575746 0.439703 0.766117 Mo\n0.233883 0.424254 0.560297 Mo\n0.560297 0.233883 0.424254 Mo\n0.424254 0.560297 0.233883 Mo\n0.761110 0.761110 0.761110 Se\n0.238890 0.238890 0.238890 Se\n0.241975 0.630338 0.878680 Se\n0.878680 0.241975 0.630338 Se\n0.630338 0.878680 0.241975 Se\n0.758025 0.369662 0.121320 Se\n0.121320 0.758025 0.369662 Se\n0.369662 0.121320 0.758025 Se\n",
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{
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{
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"created_at": "2022-09-04T14:41:25.159952Z",
"structure_string": "Ba2 Cd22\n1.0\n-6.125469 6.125469 3.950602\n6.125469 -6.125469 3.950602\n6.125469 6.125469 -3.950602\nBa Cd\n2 22\ndirect\n0.750000 0.250000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.922277 0.005959 0.325581 Cd\n0.680378 0.596697 0.674419 Cd\n0.250000 0.750000 0.500000 Cd\n0.000000 0.000000 0.000000 Cd\n0.125000 0.875000 0.250000 Cd\n0.125000 0.375000 0.250000 Cd\n0.125000 0.875000 0.750000 Cd\n0.625000 0.875000 0.750000 Cd\n0.922277 0.596697 0.916319 Cd\n0.846697 0.430378 0.174419 Cd\n0.255959 0.672277 0.825581 Cd\n0.680378 0.005959 0.083681 Cd\n0.403303 0.077723 0.083681 Cd\n0.994041 0.319622 0.916319 Cd\n0.569622 0.153303 0.825581 Cd\n0.327723 0.744041 0.174419 Cd\n0.327723 0.153303 0.583681 Cd\n0.403303 0.319622 0.325581 Cd\n0.994041 0.077723 0.674419 Cd\n0.569622 0.744041 0.416319 Cd\n0.846697 0.672277 0.416319 Cd\n0.255959 0.430378 0.583681 Cd\n",
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{
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"created_at": "2022-09-04T14:47:59.753974Z",
"structure_string": "Ba2 Sr2 Dy8 O16\n1.0\n0.000000 -3.466446 0.000000\n-10.321844 0.000000 0.000000\n0.000000 0.000000 -12.097179\nBa Sr Dy O\n2 2 8 16\ndirect\n0.750000 0.748428 0.148754 Ba\n0.750000 0.248428 0.351246 Ba\n0.250000 0.254238 0.853084 Sr\n0.250000 0.754238 0.646916 Sr\n0.750000 0.074740 0.613394 Dy\n0.750000 0.574740 0.886606 Dy\n0.250000 0.922986 0.392308 Dy\n0.250000 0.422986 0.107692 Dy\n0.750000 0.079018 0.106803 Dy\n0.750000 0.579018 0.393197 Dy\n0.250000 0.924581 0.885278 Dy\n0.250000 0.424581 0.614722 Dy\n0.750000 0.287821 0.669332 O\n0.750000 0.787821 0.830668 O\n0.250000 0.712010 0.338627 O\n0.250000 0.212010 0.161373 O\n0.750000 0.375547 0.978193 O\n0.750000 0.875547 0.521807 O\n0.250000 0.617064 0.014224 O\n0.250000 0.117064 0.485776 O\n0.750000 0.984870 0.283881 O\n0.750000 0.484870 0.216119 O\n0.250000 0.008797 0.715261 O\n0.250000 0.508797 0.784739 O\n0.750000 0.076957 0.919249 O\n0.750000 0.576957 0.580751 O\n0.250000 0.932943 0.071473 O\n0.250000 0.432943 0.428527 O\n",
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{
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.58291523,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.3898926,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.069000Z",
"spacegroup": 26
},
{
"id": "mp-973024",
"created_at": "2022-09-04T14:41:50.145823Z",
"structure_string": "La3 Hf1\n1.0\n5.045132 0.000000 0.000000\n0.000000 5.045132 0.000000\n0.000000 0.000000 5.045132\nLa Hf\n3 1\ndirect\n0.000000 0.500000 0.500000 La\n0.500000 0.000000 0.500000 La\n0.500000 0.500000 0.000000 La\n0.000000 0.000000 0.000000 Hf\n",
"nsites": 4,
"nelements": 2,
"elements": [
"La",
"Hf"
],
"chemical_system": "Hf-La",
"density": 7.696603191532083,
"density_atomic": 0.031148876779931875,
"volume": 128.4155453906145,
"volume_molar": 19.333412252861244,
"formula_full": "La3 Hf1",
"formula_reduced": "La3Hf",
"formula_anonymous": "AB3",
"energy": -23.9729271,
"energy_per_atom": -5.993231775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.9729271,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0034732,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:27.002000Z",
"spacegroup": 221
}
]
}