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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": "Hf30 Ir18\n1.0\n3.959728 -6.858450 0.000000\n3.959728 6.858450 0.000000\n0.000000 0.000000 17.035132\nHf Ir\n30 18\ndirect\n0.237361 0.007125 0.340238 Hf\n0.992875 0.230237 0.673572 Hf\n0.762639 0.992875 0.840238 Hf\n0.007125 0.237361 0.993095 Hf\n0.769763 0.762639 0.006905 Hf\n0.007125 0.769763 0.173572 Hf\n0.230237 0.992875 0.659762 Hf\n0.992875 0.762639 0.493095 Hf\n0.230237 0.237361 0.506905 Hf\n0.769763 0.007125 0.159762 Hf\n0.762639 0.769763 0.326428 Hf\n0.237361 0.230237 0.826428 Hf\n0.653766 0.307533 0.250000 Hf\n0.692467 0.346234 0.583333 Hf\n0.346234 0.692467 0.750000 Hf\n0.307533 0.653766 0.083333 Hf\n0.653766 0.346234 0.916667 Hf\n0.346234 0.653766 0.416667 Hf\n0.374886 0.749771 0.250000 Hf\n0.250229 0.625114 0.583333 Hf\n0.625114 0.250229 0.750000 Hf\n0.749771 0.374886 0.083333 Hf\n0.374886 0.625114 0.916667 Hf\n0.625114 0.374886 0.416667 Hf\n0.245376 0.000000 0.000000 Hf\n0.000000 0.245376 0.333333 Hf\n0.754624 0.000000 0.500000 Hf\n0.754624 0.754624 0.666667 Hf\n0.000000 0.754624 0.833333 Hf\n0.245376 0.245376 0.166667 Hf\n0.413583 0.020804 0.143725 Ir\n0.979196 0.392779 0.477059 Ir\n0.586417 0.979196 0.643725 Ir\n0.020804 0.413583 0.189608 Ir\n0.607221 0.586417 0.810392 Ir\n0.020804 0.607221 0.977059 Ir\n0.392779 0.979196 0.856275 Ir\n0.979196 0.586417 0.689608 Ir\n0.392779 0.413583 0.310392 Ir\n0.607221 0.020804 0.356275 Ir\n0.586417 0.607221 0.522941 Ir\n0.413583 0.392779 0.022941 Ir\n0.615075 0.000000 0.000000 Ir\n0.000000 0.615075 0.333333 Ir\n0.384925 0.000000 0.500000 Ir\n0.384925 0.384925 0.666667 Ir\n0.000000 0.384925 0.833333 Ir\n0.615075 0.615075 0.166667 Ir\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -102.89199761999998,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0101602,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.252000Z",
"spacegroup": 38
}
]
}