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{
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{
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{
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{
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"structure_string": "Ta8 B8 Os4\n1.0\n5.909345 0.000000 0.000000\n0.000000 5.909345 0.000000\n0.000000 0.000000 6.910344\nTa B Os\n8 8 4\ndirect\n0.664122 0.814571 0.500000 Ta\n0.335878 0.185429 0.500000 Ta\n0.835878 0.314571 0.000000 Ta\n0.164122 0.685429 0.000000 Ta\n0.814571 0.335878 0.500000 Ta\n0.185429 0.664122 0.500000 Ta\n0.314571 0.164122 0.000000 Ta\n0.685429 0.835878 0.000000 Ta\n0.386310 0.886310 0.250000 B\n0.613690 0.113690 0.250000 B\n0.113690 0.386310 0.750000 B\n0.886310 0.613690 0.750000 B\n0.886310 0.613690 0.250000 B\n0.113690 0.386310 0.250000 B\n0.386310 0.886310 0.750000 B\n0.613690 0.113690 0.750000 B\n0.500000 0.500000 0.222004 Os\n0.000000 0.000000 0.722004 Os\n0.500000 0.500000 0.777996 Os\n0.000000 0.000000 0.277996 Os\n",
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{
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"id": "mp-1235072",
"created_at": "2022-09-04T14:46:55.806068Z",
"structure_string": "Li1 Hf8 N8 O4\n1.0\n5.445167 -0.033974 0.050597\n2.753518 -4.719137 0.004918\n2.627861 1.519980 -10.075286\nLi Hf N O\n1 8 8 4\ndirect\n0.024585 0.970855 0.998003 Li\n0.133740 0.409217 0.273773 Hf\n0.141182 0.893694 0.756735 Hf\n0.379211 0.322421 0.958547 Hf\n0.629049 0.182753 0.534456 Hf\n0.357517 0.808791 0.458501 Hf\n0.816179 0.075621 0.238146 Hf\n0.654315 0.668816 0.033975 Hf\n0.846085 0.552080 0.719656 Hf\n0.450346 0.105158 0.371837 N\n0.581852 0.335048 0.112067 N\n0.243564 0.556500 0.623166 N\n0.757355 0.403910 0.378311 N\n0.448961 0.626849 0.872640 N\n0.972832 0.657007 0.118214 N\n0.957602 0.164724 0.616555 N\n0.768723 0.903870 0.876960 N\n0.248481 0.040120 0.125030 O\n0.064526 0.785634 0.372256 O\n0.064371 0.288023 0.875649 O\n0.564244 0.851197 0.617046 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Hf",
"N",
"O"
],
"chemical_system": "Hf-Li-N-O",
"density": 10.337895843796655,
"density_atomic": 0.08115783982867683,
"volume": 258.75503887647494,
"volume_molar": 7.4202822213019255,
"formula_full": "Li1 Hf8 N8 O4",
"formula_reduced": "LiHf8(N2O)4",
"formula_anonymous": "AB4C8D8",
"energy": -216.38636149,
"energy_per_atom": -10.304112451904762,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.75036149,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.503000Z",
"spacegroup": 1
}
]
}