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{
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{
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{
"id": "mp-1191664",
"created_at": "2022-09-04T14:46:41.431876Z",
"structure_string": "Ta20 Ni4\n1.0\n0.000000 5.945426 5.945426\n5.945426 0.000000 5.945426\n5.945426 5.945426 0.000000\nTa Ni\n20 4\ndirect\n0.758853 0.413716 0.413716 Ta\n0.413716 0.758853 0.413716 Ta\n0.413716 0.413716 0.758853 Ta\n0.413716 0.413716 0.413716 Ta\n0.491147 0.836284 0.836284 Ta\n0.836284 0.491147 0.836284 Ta\n0.836284 0.836284 0.491147 Ta\n0.836284 0.836284 0.836284 Ta\n0.813216 0.813216 0.186784 Ta\n0.186784 0.186784 0.813216 Ta\n0.813216 0.186784 0.813216 Ta\n0.186784 0.813216 0.186784 Ta\n0.186784 0.813216 0.813216 Ta\n0.813216 0.186784 0.186784 Ta\n0.436784 0.436784 0.063216 Ta\n0.063216 0.063216 0.436784 Ta\n0.436784 0.063216 0.436784 Ta\n0.063216 0.436784 0.063216 Ta\n0.063216 0.436784 0.436784 Ta\n0.436784 0.063216 0.063216 Ta\n0.125000 0.625000 0.625000 Ni\n0.625000 0.125000 0.625000 Ni\n0.625000 0.625000 0.125000 Ni\n0.625000 0.625000 0.625000 Ni\n",
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{
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{
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{
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"structure_string": "Ta12 N20\n1.0\n5.660622 0.000000 0.000000\n0.000000 6.066921 0.000000\n0.000000 0.000000 9.423533\nTa N\n12 20\ndirect\n0.502895 0.498534 0.320973 Ta\n0.997105 0.001466 0.820973 Ta\n0.497105 0.998534 0.679027 Ta\n0.002895 0.501466 0.179027 Ta\n0.497105 0.501466 0.679027 Ta\n0.002895 0.998534 0.179027 Ta\n0.502895 0.001466 0.320973 Ta\n0.997105 0.498534 0.820973 Ta\n0.074976 0.750000 0.499867 Ta\n0.425024 0.750000 0.999867 Ta\n0.925024 0.250000 0.500133 Ta\n0.574976 0.250000 0.000133 Ta\n0.850966 0.972747 0.611171 N\n0.649034 0.527253 0.111171 N\n0.149034 0.472747 0.388829 N\n0.350966 0.027253 0.888829 N\n0.149034 0.027253 0.388829 N\n0.350966 0.472747 0.888829 N\n0.850966 0.527253 0.611171 N\n0.649034 0.972747 0.111171 N\n0.209363 0.750000 0.707995 N\n0.290637 0.750000 0.207995 N\n0.790637 0.250000 0.292005 N\n0.709363 0.250000 0.792005 N\n0.454536 0.750000 0.500874 N\n0.045464 0.750000 0.000874 N\n0.545464 0.250000 0.499126 N\n0.954536 0.250000 0.999126 N\n0.800849 0.750000 0.317985 N\n0.699151 0.750000 0.817985 N\n0.199151 0.250000 0.682015 N\n0.300849 0.250000 0.182015 N\n",
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{
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{
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -85.94216152,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:36:31.208000Z",
"spacegroup": 194
},
{
"id": "mp-1212438",
"created_at": "2022-09-04T14:40:30.402471Z",
"structure_string": "Hf18 B2 W8\n1.0\n4.292727 -7.435221 0.000000\n4.292727 7.435221 0.000000\n0.000000 0.000000 8.545728\nHf B W\n18 2 8\ndirect\n0.538842 0.077684 0.250000 Hf\n0.461158 0.922316 0.750000 Hf\n0.922316 0.461158 0.250000 Hf\n0.077684 0.538842 0.750000 Hf\n0.538842 0.461158 0.250000 Hf\n0.461158 0.538842 0.750000 Hf\n0.202994 0.405987 0.055413 Hf\n0.797006 0.594013 0.944587 Hf\n0.594013 0.797006 0.055413 Hf\n0.797006 0.594013 0.555413 Hf\n0.405987 0.202994 0.944587 Hf\n0.202994 0.405987 0.444587 Hf\n0.202994 0.797006 0.055413 Hf\n0.405987 0.202994 0.555413 Hf\n0.797006 0.202994 0.944587 Hf\n0.594013 0.797006 0.444587 Hf\n0.797006 0.202994 0.555413 Hf\n0.202994 0.797006 0.444587 Hf\n0.333333 0.666667 0.250000 B\n0.666667 0.333333 0.750000 B\n0.000000 0.000000 0.000000 W\n0.000000 0.000000 0.500000 W\n0.888541 0.777082 0.250000 W\n0.111459 0.222918 0.750000 W\n0.222918 0.111459 0.250000 W\n0.777082 0.888541 0.750000 W\n0.888541 0.111459 0.250000 W\n0.111459 0.888541 0.750000 W\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Hf",
"B",
"W"
],
"chemical_system": "B-Hf-W",
"density": 14.322454963775446,
"density_atomic": 0.05132770169893938,
"volume": 545.5143922911823,
"volume_molar": 11.732730203511995,
"formula_full": "Hf18 B2 W8",
"formula_reduced": "Hf9BW4",
"formula_anonymous": "AB4C9",
"energy": -300.81075152,
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"updated_at": "2021-11-28T01:35:04.918000Z",
"spacegroup": 194
}
]
}