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{
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{
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{
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{
"id": "mp-1197262",
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"structure_string": "Sm8 Ge18 Ir26\n1.0\n4.046195 0.000000 0.000000\n0.000000 11.344982 0.000000\n0.000000 0.000000 19.615404\nSm Ge Ir\n8 18 26\ndirect\n0.500000 0.809064 0.292003 Sm\n0.500000 0.190936 0.292003 Sm\n0.000000 0.690936 0.707997 Sm\n0.000000 0.309064 0.707997 Sm\n0.500000 0.000000 0.478057 Sm\n0.000000 0.500000 0.521943 Sm\n0.500000 0.500000 0.980350 Sm\n0.000000 0.000000 0.019650 Sm\n0.500000 0.312307 0.581077 Ge\n0.500000 0.687693 0.581077 Ge\n0.000000 0.187693 0.418923 Ge\n0.000000 0.812307 0.418923 Ge\n0.500000 0.818658 0.084540 Ge\n0.500000 0.181342 0.084540 Ge\n0.000000 0.681342 0.915460 Ge\n0.000000 0.318658 0.915460 Ge\n0.500000 0.871030 0.769586 Ge\n0.500000 0.128970 0.769586 Ge\n0.000000 0.628970 0.230414 Ge\n0.000000 0.371030 0.230414 Ge\n0.500000 0.000000 0.898715 Ge\n0.000000 0.500000 0.101285 Ge\n0.500000 0.500000 0.767247 Ge\n0.000000 0.000000 0.232753 Ge\n0.500000 0.500000 0.398925 Ge\n0.000000 0.000000 0.601075 Ge\n0.500000 0.299170 0.453409 Ir\n0.500000 0.700830 0.453409 Ir\n0.000000 0.200830 0.546591 Ir\n0.000000 0.799170 0.546591 Ir\n0.500000 0.316660 0.836643 Ir\n0.500000 0.683340 0.836643 Ir\n0.000000 0.183340 0.163357 Ir\n0.000000 0.816660 0.163357 Ir\n0.500000 0.373098 0.145447 Ir\n0.500000 0.626902 0.145447 Ir\n0.000000 0.126902 0.854553 Ir\n0.000000 0.873098 0.854553 Ir\n0.500000 0.808196 0.959805 Ir\n0.500000 0.191804 0.959805 Ir\n0.000000 0.691804 0.040195 Ir\n0.000000 0.308196 0.040195 Ir\n0.500000 0.877397 0.642162 Ir\n0.500000 0.122603 0.642162 Ir\n0.000000 0.622603 0.357838 Ir\n0.000000 0.377397 0.357838 Ir\n0.500000 0.000000 0.157067 Ir\n0.000000 0.500000 0.842933 Ir\n0.500000 0.500000 0.641945 Ir\n0.000000 0.000000 0.358055 Ir\n0.500000 0.500000 0.272616 Ir\n0.000000 0.000000 0.727384 Ir\n",
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{
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{
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"structure_string": "Li4 Mn2 Co2 O8\n1.0\n3.059485 0.000000 0.000000\n0.000000 6.047928 0.000000\n0.000000 0.091803 8.110453\nLi Mn Co O\n4 2 2 8\ndirect\n0.250000 0.376549 0.126056 Li\n0.750000 0.623451 0.873944 Li\n0.250000 0.873411 0.623640 Li\n0.750000 0.126589 0.376360 Li\n0.250000 0.873010 0.124634 Mn\n0.750000 0.126990 0.875366 Mn\n0.250000 0.377501 0.624145 Co\n0.750000 0.622499 0.375855 Co\n0.250000 0.882076 0.887176 O\n0.750000 0.137180 0.636264 O\n0.250000 0.384601 0.386315 O\n0.750000 0.630202 0.136773 O\n0.250000 0.862820 0.363736 O\n0.750000 0.117924 0.112824 O\n0.250000 0.369798 0.863227 O\n0.750000 0.615399 0.613685 O\n",
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"structure_string": "Li6 Cr6 Co2 O16\n1.0\n5.090220 0.000000 0.000000\n-1.671519 5.616915 0.000000\n-0.829417 -3.285162 9.995221\nLi Cr Co O\n6 6 2 16\ndirect\n0.000000 0.500000 0.500000 Li\n0.002644 0.614202 0.252958 Li\n0.000000 0.000000 0.500000 Li\n0.006641 0.258346 0.002693 Li\n0.997356 0.385798 0.747042 Li\n0.993359 0.741654 0.997307 Li\n0.500709 0.186147 0.623836 Cr\n0.509143 0.935816 0.127572 Cr\n0.499291 0.813853 0.376164 Cr\n0.505163 0.434143 0.128652 Cr\n0.490857 0.064184 0.872428 Cr\n0.494837 0.565857 0.871348 Cr\n0.492328 0.308753 0.375819 Co\n0.507672 0.691247 0.624181 Co\n0.285416 0.313982 0.682430 O\n0.273281 0.409938 0.438226 O\n0.287468 0.780765 0.682901 O\n0.273475 0.152745 0.944320 O\n0.289373 0.549363 0.189864 O\n0.291290 0.902462 0.450312 O\n0.289824 0.029911 0.188395 O\n0.278430 0.649809 0.945707 O\n0.708710 0.097538 0.549688 O\n0.714584 0.686018 0.317570 O\n0.712532 0.219235 0.317099 O\n0.726719 0.590062 0.561774 O\n0.726525 0.847255 0.055680 O\n0.721570 0.350191 0.054293 O\n0.710176 0.970089 0.811605 O\n0.710627 0.450637 0.810136 O\n",
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"elements": [
"Tm",
"Mg"
],
"chemical_system": "Mg-Tm",
"density": 3.366489626833452,
"density_atomic": 0.041171879739682754,
"volume": 704.3642452897017,
"volume_molar": 14.626829763606038,
"formula_full": "Tm5 Mg24",
"formula_reduced": "Tm5Mg24",
"formula_anonymous": "A5B24",
"energy": -61.65988464000001,
"energy_per_atom": -2.12620291862069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.65988464000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0251966,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.094000Z",
"spacegroup": 217
}
]
}