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{
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{
"id": "mp-1074194",
"created_at": "2022-09-04T14:41:55.897391Z",
"structure_string": "Mg8 Si14\n1.0\n-4.303004 0.000000 0.000000\n0.091332 6.744065 0.000000\n-0.029149 -2.993486 -13.744135\nMg Si\n8 14\ndirect\n0.930786 0.176606 0.941626 Mg\n0.932707 0.292209 0.509573 Mg\n0.425870 0.076018 0.352565 Mg\n0.438634 0.537516 0.654399 Mg\n0.928699 0.646093 0.844545 Mg\n0.930040 0.710809 0.070964 Mg\n0.435558 0.562498 0.418666 Mg\n0.429398 0.009779 0.581690 Mg\n0.425745 0.503524 0.953152 Si\n0.430828 0.877600 0.965543 Si\n0.432616 0.975897 0.145931 Si\n0.436021 0.338941 0.089170 Si\n0.943335 0.693852 0.557641 Si\n0.921564 0.895375 0.439473 Si\n0.936322 0.169417 0.150414 Si\n0.426882 0.919531 0.797096 Si\n0.934714 0.272734 0.705563 Si\n0.433281 0.663790 0.205687 Si\n0.931038 0.323972 0.320048 Si\n0.433042 0.284378 0.798027 Si\n0.926002 0.917226 0.712750 Si\n0.933246 0.655852 0.289081 Si\n",
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{
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{
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{
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{
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"id": "mp-21799",
"created_at": "2022-09-04T14:41:59.774663Z",
"structure_string": "Ta40 P24\n1.0\n3.417567 0.000000 0.000000\n0.000000 11.552805 0.000000\n0.000000 0.000000 25.529446\nTa P\n40 24\ndirect\n0.250000 0.878543 0.724564 Ta\n0.750000 0.443639 0.652595 Ta\n0.750000 0.056361 0.152595 Ta\n0.250000 0.943639 0.847405 Ta\n0.250000 0.691092 0.455069 Ta\n0.750000 0.308908 0.544931 Ta\n0.750000 0.191092 0.044931 Ta\n0.250000 0.808908 0.955069 Ta\n0.250000 0.556361 0.347405 Ta\n0.750000 0.584274 0.536924 Ta\n0.750000 0.915726 0.036924 Ta\n0.250000 0.084274 0.963076 Ta\n0.250000 0.108117 0.499941 Ta\n0.750000 0.891883 0.500059 Ta\n0.750000 0.608117 0.000059 Ta\n0.250000 0.391883 0.999941 Ta\n0.250000 0.543692 0.823261 Ta\n0.750000 0.456308 0.176739 Ta\n0.750000 0.043692 0.676739 Ta\n0.250000 0.956308 0.323261 Ta\n0.250000 0.155596 0.760732 Ta\n0.750000 0.844404 0.239268 Ta\n0.750000 0.655596 0.739268 Ta\n0.250000 0.344404 0.260732 Ta\n0.250000 0.415726 0.463076 Ta\n0.750000 0.121457 0.275436 Ta\n0.750000 0.378543 0.775436 Ta\n0.250000 0.621457 0.224564 Ta\n0.250000 0.658420 0.638088 Ta\n0.750000 0.341580 0.361912 Ta\n0.750000 0.158420 0.861912 Ta\n0.250000 0.841580 0.138088 Ta\n0.250000 0.215788 0.624582 Ta\n0.750000 0.784212 0.375418 Ta\n0.750000 0.715788 0.875418 Ta\n0.250000 0.284212 0.124582 Ta\n0.250000 0.935280 0.599403 Ta\n0.750000 0.064720 0.400597 Ta\n0.750000 0.435280 0.900597 Ta\n0.250000 0.564720 0.099403 Ta\n0.250000 0.586373 0.926670 P\n0.750000 0.413627 0.073330 P\n0.750000 0.086373 0.573330 P\n0.250000 0.913627 0.426670 P\n0.250000 0.316025 0.843892 P\n0.750000 0.683975 0.156108 P\n0.750000 0.816025 0.656108 P\n0.250000 0.183975 0.343892 P\n0.250000 0.755198 0.802077 P\n0.750000 0.244802 0.197923 P\n0.750000 0.255198 0.697923 P\n0.250000 0.744802 0.302077 P\n0.250000 0.497850 0.721066 P\n0.750000 0.502150 0.278934 P\n0.750000 0.997850 0.778934 P\n0.250000 0.002150 0.221066 P\n0.250000 0.449739 0.577898 P\n0.750000 0.550261 0.422102 P\n0.750000 0.949739 0.922102 P\n0.250000 0.050261 0.077898 P\n0.250000 0.751050 0.549193 P\n0.750000 0.248950 0.450807 P\n0.750000 0.251050 0.950807 P\n0.250000 0.748950 0.049193 P\n",
"nsites": 64,
"nelements": 2,
"elements": [
"Ta",
"P"
],
"chemical_system": "P-Ta",
"density": 13.14849580566544,
"density_atomic": 0.06349420692826661,
"volume": 1007.965971955596,
"volume_molar": 9.484551506885644,
"formula_full": "Ta40 P24",
"formula_reduced": "Ta5P3",
"formula_anonymous": "A3B5",
"energy": -652.65294718,
"energy_per_atom": -10.1977022996875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -652.65294718,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037593,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:34.932000Z",
"spacegroup": 62
}
]
}