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{
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{
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{
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{
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{
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{
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"structure_string": "Ca4 Ta4 N4 O8\n1.0\n5.685519 0.000000 0.000000\n0.000000 5.565716 0.000000\n0.000000 5.520949 7.904885\nCa Ta N O\n4 4 4 8\ndirect\n0.458676 0.767350 0.745591 Ca\n0.958676 0.232650 0.754409 Ca\n0.541324 0.232650 0.254409 Ca\n0.041324 0.767350 0.245591 Ca\n0.000000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.211316 0.832746 0.957134 N\n0.711316 0.167254 0.542866 N\n0.788684 0.167254 0.042866 N\n0.288684 0.832746 0.457134 N\n0.022420 0.661804 0.750269 O\n0.522420 0.338196 0.749731 O\n0.977580 0.338196 0.249731 O\n0.477580 0.661804 0.250269 O\n0.790395 0.757491 0.451219 O\n0.290395 0.242509 0.048781 O\n0.209605 0.242509 0.548781 O\n0.709605 0.757491 0.951219 O\n",
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{
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"id": "mp-1215910",
"created_at": "2022-09-04T14:48:02.869769Z",
"structure_string": "Y1 Mg1 Al1 Ge2\n1.0\n-2.153641 -3.733356 0.000110\n-2.156361 3.734926 0.000000\n0.000168 0.000097 -6.883464\nY Mg Al Ge\n1 1 1 2\ndirect\n0.000026 0.000013 0.005874 Y\n0.666534 0.333267 0.360827 Mg\n0.333402 0.666701 0.629651 Al\n0.333369 0.666685 0.244373 Ge\n0.666669 0.333335 0.759273 Ge\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Y",
"Mg",
"Al",
"Ge"
],
"chemical_system": "Al-Ge-Mg-Y",
"density": 4.278958105949562,
"density_atomic": 0.04513306550494932,
"volume": 110.7835229905156,
"volume_molar": 13.343079386751624,
"formula_full": "Y1 Mg1 Al1 Ge2",
"formula_reduced": "YMgAlGe2",
"formula_anonymous": "ABCD2",
"energy": -23.46720353,
"energy_per_atom": -4.693440706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.46720353,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.24e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:22.920000Z",
"spacegroup": 156
}
]
}