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{
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{
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{
"id": "mp-977563",
"created_at": "2022-09-04T14:44:57.139689Z",
"structure_string": "Li1 Nb1 Ir2\n1.0\n0.000000 3.088356 3.088356\n3.088356 0.000000 3.088356\n3.088356 3.088356 0.000000\nLi Nb Ir\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Ir\n0.250000 0.250000 0.250000 Ir\n",
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{
"id": "mp-1221870",
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"structure_string": "Mn8 Fe4 Sb6\n1.0\n3.973737 0.000000 0.000000\n0.000000 3.973737 0.000000\n0.000000 0.000000 18.782318\nMn Fe Sb\n8 4 6\ndirect\n0.000000 0.000000 0.331950 Mn\n0.000000 0.000000 0.668050 Mn\n0.000000 0.500000 0.085809 Mn\n0.000000 0.500000 0.426666 Mn\n0.000000 0.500000 0.762290 Mn\n0.500000 0.000000 0.237710 Mn\n0.500000 0.000000 0.573334 Mn\n0.500000 0.000000 0.914191 Mn\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.331933 Fe\n0.500000 0.500000 0.668067 Fe\n0.000000 0.000000 0.000000 Fe\n0.000000 0.500000 0.235787 Sb\n0.000000 0.500000 0.571813 Sb\n0.000000 0.500000 0.909848 Sb\n0.500000 0.000000 0.090152 Sb\n0.500000 0.000000 0.428187 Sb\n0.500000 0.000000 0.764213 Sb\n",
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"formula_full": "Mn8 Fe4 Sb6",
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{
"id": "mp-1208232",
"created_at": "2022-09-04T14:44:57.377392Z",
"structure_string": "Th2 Si2 Os4 C2\n1.0\n1.997552 -5.619183 0.000000\n1.997552 5.619183 0.000000\n0.000000 0.000000 7.193525\nTh Si Os C\n2 2 4 2\ndirect\n0.553382 0.446618 0.250000 Th\n0.446618 0.553382 0.750000 Th\n0.272481 0.727519 0.250000 Si\n0.727519 0.272481 0.750000 Si\n0.834449 0.165551 0.056230 Os\n0.165551 0.834449 0.943770 Os\n0.165551 0.834449 0.556230 Os\n0.834449 0.165551 0.443770 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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{
"id": "mp-1186052",
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"structure_string": "Na3 Mn1\n1.0\n-2.383575 2.383575 5.113191\n2.383575 -2.383575 5.113191\n2.383575 2.383575 -5.113191\nNa Mn\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Mn\n",
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{
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{
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{
"id": "mp-1235279",
"created_at": "2022-09-04T14:44:57.139473Z",
"structure_string": "Rb12 Li1 Cl4 O4\n1.0\n7.721779 -0.448595 0.000000\n-0.455371 8.529693 0.000000\n0.000000 0.000000 10.581617\nRb Li Cl O\n12 1 4 4\ndirect\n0.112392 0.476330 0.250000 Rb\n0.222671 0.172402 0.535746 Rb\n0.222671 0.172402 0.964254 Rb\n0.287708 0.695792 0.939707 Rb\n0.287708 0.695792 0.560293 Rb\n0.393768 0.973054 0.250000 Rb\n0.619945 0.055032 0.750000 Rb\n0.728424 0.292311 0.034221 Rb\n0.728424 0.292311 0.465779 Rb\n0.776042 0.829970 0.057988 Rb\n0.776042 0.829970 0.442012 Rb\n0.827180 0.580918 0.750000 Rb\n0.096970 0.400726 0.750000 Li\n0.979612 0.108432 0.250000 Cl\n0.546036 0.539507 0.250000 Cl\n0.446972 0.402102 0.750000 Cl\n0.025857 0.929518 0.750000 Cl\n0.027408 0.436006 0.916986 O\n0.027408 0.436006 0.583014 O\n0.516715 0.990708 0.999701 O\n0.516715 0.990708 0.500299 O\n",
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{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.138000Z",
"spacegroup": 62
},
{
"id": "mp-1026900",
"created_at": "2022-09-04T14:44:58.216579Z",
"structure_string": "Hf1 Mg14 Cu1\n1.0\n6.327404 0.053137 0.000000\n-3.117683 5.399986 0.000000\n0.000000 0.000000 10.066265\nHf Mg Cu\n1 14 1\ndirect\n0.151144 0.825572 0.125000 Hf\n0.166224 0.333111 0.625000 Mg\n0.170891 0.835445 0.625000 Mg\n0.649441 0.335077 0.125000 Mg\n0.666034 0.329381 0.625000 Mg\n0.649441 0.814363 0.125000 Mg\n0.666034 0.836652 0.625000 Mg\n0.330825 0.166649 0.366765 Mg\n0.330825 0.166649 0.883235 Mg\n0.330825 0.664177 0.366765 Mg\n0.330825 0.664177 0.883235 Mg\n0.846986 0.173494 0.357315 Mg\n0.846986 0.173494 0.892685 Mg\n0.839354 0.669678 0.377218 Mg\n0.839354 0.669678 0.872782 Mg\n0.184808 0.342404 0.125000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Cu"
],
"chemical_system": "Cu-Hf-Mg",
"density": 2.79777767102839,
"density_atomic": 0.04629486477814883,
"volume": 345.6106865561469,
"volume_molar": 13.008226266258479,
"formula_full": "Hf1 Mg14 Cu1",
"formula_reduced": "HfMg14Cu",
"formula_anonymous": "ABC14",
"energy": -35.52033588,
"energy_per_atom": -2.2200209925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.52033588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:53.827000Z",
"spacegroup": 38
}
]
}