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{
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{
"id": "mp-14266",
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{
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"created_at": "2022-09-04T14:41:28.620408Z",
"structure_string": "Sm4 Ti1 Fe33 N4\n1.0\n4.387604 2.527595 4.187315\n-4.328818 2.471574 4.159820\n-0.038052 -10.016169 8.357690\nSm Ti Fe N\n4 1 33 4\ndirect\n0.659482 0.657982 0.328959 Sm\n0.659294 0.657578 0.829487 Sm\n0.340794 0.342426 0.170911 Sm\n0.347504 0.348973 0.674155 Sm\n0.093989 0.092933 0.546534 Ti\n0.282279 0.716786 0.000663 Fe\n0.282517 0.713961 0.499747 Fe\n0.718310 0.998045 0.141899 Fe\n0.714738 0.996239 0.641966 Fe\n0.999759 0.292309 0.354154 Fe\n0.999920 0.289318 0.855486 Fe\n0.283048 0.999094 0.356735 Fe\n0.281229 0.002573 0.857988 Fe\n0.000279 0.711085 0.144231 Fe\n0.999636 0.707390 0.646381 Fe\n0.717755 0.283341 0.999149 Fe\n0.714576 0.282595 0.498740 Fe\n0.340464 0.346385 0.426690 Fe\n0.338935 0.345492 0.927718 Fe\n0.339930 0.854218 0.172213 Fe\n0.340721 0.853178 0.673355 Fe\n0.854388 0.343044 0.171697 Fe\n0.851997 0.344477 0.672434 Fe\n0.661243 0.654468 0.072506 Fe\n0.660825 0.654586 0.572418 Fe\n0.660478 0.145086 0.327180 Fe\n0.660304 0.145539 0.827619 Fe\n0.145300 0.656689 0.327910 Fe\n0.145301 0.656924 0.828594 Fe\n0.999978 0.999882 0.250199 Fe\n0.998568 0.999651 0.751251 Fe\n0.998443 0.503281 0.499885 Fe\n0.000079 0.499978 0.999876 Fe\n0.500059 0.999822 0.999788 Fe\n0.503273 0.998370 0.499375 Fe\n0.903642 0.905376 0.451232 Fe\n0.904523 0.904737 0.952696 Fe\n0.095109 0.094707 0.047937 Fe\n0.499843 0.499991 0.000134 N\n0.500924 0.500713 0.499941 N\n0.501827 0.000967 0.248949 N\n0.498734 0.999808 0.751217 N\n",
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{
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"structure_string": "Gd3 Ga1 C1\n1.0\n4.914387 0.000000 0.000000\n0.000000 4.914387 0.000000\n0.000000 0.000000 4.914387\nGd Ga C\n3 1 1\ndirect\n0.500000 0.000000 0.000000 Gd\n0.000000 0.500000 0.000000 Gd\n0.000000 0.000000 0.500000 Gd\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 C\n",
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{
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"structure_string": "Tm2 Cu2 Pb2 Se6\n1.0\n2.023522 -6.797297 0.000000\n2.023522 6.797297 0.000000\n0.000000 0.000000 10.547842\nTm Cu Pb Se\n2 2 2 6\ndirect\n0.499208 0.500792 0.497439 Tm\n0.500792 0.499208 0.997439 Tm\n0.033915 0.966085 0.245224 Cu\n0.966085 0.033915 0.745224 Cu\n0.257161 0.742839 0.756556 Pb\n0.742839 0.257161 0.256556 Pb\n0.141328 0.858672 0.431842 Se\n0.141672 0.858328 0.056753 Se\n0.858672 0.141328 0.931842 Se\n0.858328 0.141672 0.556753 Se\n0.423605 0.576395 0.247008 Se\n0.576395 0.423605 0.747008 Se\n",
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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": "Pr10 Pb6\n1.0\n4.815557 -8.340789 0.000000\n4.815557 8.340789 0.000000\n0.000000 0.000000 7.079848\nPr Pb\n10 6\ndirect\n0.666667 0.333333 0.000000 Pr\n0.333333 0.666667 0.000000 Pr\n0.333333 0.666667 0.500000 Pr\n0.666667 0.333333 0.500000 Pr\n0.759930 0.759930 0.750000 Pr\n0.240070 0.000000 0.750000 Pr\n0.000000 0.240070 0.750000 Pr\n0.240070 0.240070 0.250000 Pr\n0.759930 0.000000 0.250000 Pr\n0.000000 0.759930 0.250000 Pr\n0.394815 0.394815 0.750000 Pb\n0.605185 0.000000 0.750000 Pb\n0.000000 0.605185 0.750000 Pb\n0.605185 0.605185 0.250000 Pb\n0.394815 0.000000 0.250000 Pb\n0.000000 0.394815 0.250000 Pb\n",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -78.45823501,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0348894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:58.974000Z",
"spacegroup": 193
},
{
"id": "mp-1102507",
"created_at": "2022-09-04T14:46:08.046028Z",
"structure_string": "Nd4 Mn8\n1.0\n-2.755650 -4.469788 0.000000\n-2.755650 4.469788 0.000000\n0.000000 0.000000 -8.847382\nNd Mn\n4 8\ndirect\n0.663892 0.336108 0.938601 Nd\n0.336108 0.663892 0.061399 Nd\n0.663892 0.336108 0.561399 Nd\n0.336108 0.663892 0.438601 Nd\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.145821 0.854179 0.750000 Mn\n0.854179 0.145821 0.250000 Mn\n0.661442 0.857131 0.750000 Mn\n0.857131 0.661442 0.250000 Mn\n0.338558 0.142869 0.250000 Mn\n0.142869 0.338558 0.750000 Mn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Nd",
"Mn"
],
"chemical_system": "Mn-Nd",
"density": 7.7444203068858695,
"density_atomic": 0.055058641290102,
"volume": 217.9494393400017,
"volume_molar": 10.937685018904764,
"formula_full": "Nd4 Mn8",
"formula_reduced": "NdMn2",
"formula_anonymous": "AB2",
"energy": -88.74109907,
"energy_per_atom": -7.395091589166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.74109907,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5889793,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:22.532000Z",
"spacegroup": 63
}
]
}