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{
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{
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{
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{
"id": "mp-1192254",
"created_at": "2022-09-04T14:44:50.931282Z",
"structure_string": "Tb6 Al2 Fe2 S14\n1.0\n0.000000 0.000000 -5.827042\n-4.940936 -8.557953 0.000000\n-4.940936 8.557953 0.000000\nTb Al Fe S\n6 2 2 14\ndirect\n0.767186 0.627934 0.760071 Tb\n0.767186 0.132137 0.372066 Tb\n0.267186 0.372066 0.239929 Tb\n0.767186 0.239929 0.867863 Tb\n0.267186 0.867863 0.627934 Tb\n0.267186 0.760071 0.132137 Tb\n0.846656 0.666667 0.333333 Al\n0.346656 0.333333 0.666667 Al\n0.004777 0.000000 0.000000 Fe\n0.504777 0.000000 0.000000 Fe\n0.467910 0.666667 0.333333 S\n0.967910 0.333333 0.666667 S\n0.005175 0.903031 0.414755 S\n0.005175 0.511724 0.096969 S\n0.505175 0.096969 0.585245 S\n0.005175 0.585245 0.488276 S\n0.505175 0.488276 0.903031 S\n0.505175 0.414755 0.511724 S\n0.744191 0.846806 0.086460 S\n0.744191 0.239654 0.153194 S\n0.244191 0.153194 0.913540 S\n0.744191 0.913540 0.760346 S\n0.244191 0.760346 0.846806 S\n0.244191 0.086460 0.239654 S\n",
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"formula_full": "Tb6 Al2 Fe2 S14",
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{
"id": "mp-1191233",
"created_at": "2022-09-04T14:46:37.646978Z",
"structure_string": "Sm6 Al2 Fe2 S14\n1.0\n4.896622 -8.481199 0.000000\n4.896622 8.481199 0.000000\n0.000000 0.000000 6.236793\nSm Al Fe S\n6 2 2 14\ndirect\n0.773085 0.149349 0.228436 Sm\n0.376264 0.226915 0.228436 Sm\n0.850651 0.623736 0.228436 Sm\n0.226915 0.850651 0.728436 Sm\n0.623736 0.773085 0.728436 Sm\n0.149349 0.376264 0.728436 Sm\n0.666667 0.333333 0.653608 Al\n0.333333 0.666667 0.153608 Al\n0.000000 0.000000 0.054698 Fe\n0.000000 0.000000 0.554698 Fe\n0.864603 0.095039 0.816974 S\n0.230436 0.135397 0.816974 S\n0.904961 0.769564 0.816974 S\n0.135397 0.904961 0.316974 S\n0.769564 0.864603 0.316974 S\n0.095039 0.230436 0.316974 S\n0.906131 0.425356 0.502040 S\n0.519225 0.093869 0.502040 S\n0.574644 0.480775 0.502040 S\n0.093869 0.574644 0.002040 S\n0.480775 0.906131 0.002040 S\n0.425356 0.519225 0.002040 S\n0.666667 0.333333 0.013403 S\n0.333333 0.666667 0.513403 S\n",
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"formula_full": "Sm6 Al2 Fe2 S14",
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"updated_at": "2021-11-28T01:37:42.668000Z",
"spacegroup": 173
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{
"id": "mp-1219212",
"created_at": "2022-09-04T14:45:27.860297Z",
"structure_string": "Sm2 Al4 Fe13\n1.0\n4.893663 -4.275003 0.000000\n4.893663 4.275003 0.000000\n1.159109 0.000000 6.393752\nSm Al Fe\n2 4 13\ndirect\n0.653837 0.653837 0.653837 Sm\n0.344625 0.344625 0.344625 Sm\n0.090568 0.090568 0.090568 Al\n0.995826 0.995826 0.511701 Al\n0.511701 0.995826 0.995826 Al\n0.995826 0.511701 0.995826 Al\n0.711474 0.291856 0.001906 Fe\n0.001906 0.711474 0.291856 Fe\n0.291856 0.001906 0.711474 Fe\n0.001906 0.291856 0.711474 Fe\n0.711474 0.001906 0.291856 Fe\n0.291856 0.711474 0.001906 Fe\n0.337915 0.337915 0.840213 Fe\n0.840213 0.337915 0.337915 Fe\n0.337915 0.840213 0.337915 Fe\n0.657117 0.657117 0.165628 Fe\n0.165628 0.657117 0.657117 Fe\n0.657117 0.165628 0.657117 Fe\n0.901241 0.901241 0.901241 Fe\n",
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{
"id": "mp-1219228",
"created_at": "2022-09-04T14:47:26.677761Z",
"structure_string": "Sm1 Al9 Fe3\n1.0\n6.308864 2.531500 0.000000\n-6.308864 2.531500 0.000000\n0.000000 2.458325 6.244908\nSm Al Fe\n1 9 3\ndirect\n0.000000 0.000000 0.000000 Sm\n0.289602 0.517049 0.215234 Al\n0.710398 0.482951 0.784766 Al\n0.482951 0.710398 0.784766 Al\n0.517049 0.289602 0.215234 Al\n0.354265 0.999594 0.662411 Al\n0.645735 0.000406 0.337589 Al\n0.000406 0.645735 0.337589 Al\n0.999594 0.354265 0.662411 Al\n0.000000 0.000000 0.500000 Al\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n",
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{
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{
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{
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"id": "mp-1219263",
"created_at": "2022-09-04T14:40:11.134968Z",
"structure_string": "Sm12 Al6 Fe22\n1.0\n8.037015 0.000000 0.000000\n0.000000 8.037015 0.000000\n4.018508 4.018508 11.581712\nSm Al Fe\n12 6 22\ndirect\n0.351314 0.851314 0.630813 Sm\n0.017873 0.517873 0.630813 Sm\n0.517873 0.351314 0.630813 Sm\n0.851314 0.017873 0.630813 Sm\n0.640655 0.140655 0.379751 Sm\n0.979594 0.479594 0.379751 Sm\n0.479594 0.640655 0.379751 Sm\n0.140655 0.979594 0.379751 Sm\n0.394960 0.394960 0.210081 Sm\n0.894960 0.894960 0.210081 Sm\n0.604945 0.604945 0.790111 Sm\n0.104945 0.104945 0.790111 Sm\n0.750116 0.750116 0.499769 Al\n0.250116 0.250116 0.499769 Al\n0.525129 0.025129 0.189051 Al\n0.285820 0.785820 0.189051 Al\n0.785820 0.525129 0.189051 Al\n0.025129 0.285820 0.189051 Al\n0.238754 0.738754 0.880254 Fe\n0.880992 0.380992 0.880254 Fe\n0.380992 0.238754 0.880254 Fe\n0.738754 0.880992 0.880254 Fe\n0.767487 0.267487 0.114649 Fe\n0.117864 0.617864 0.114649 Fe\n0.617864 0.767487 0.114649 Fe\n0.267487 0.117864 0.114649 Fe\n0.710319 0.569397 0.998694 Fe\n0.290987 0.431909 0.998694 Fe\n0.790987 0.069397 0.998694 Fe\n0.210319 0.931909 0.998694 Fe\n0.569397 0.290987 0.998694 Fe\n0.431909 0.710319 0.998694 Fe\n0.069397 0.210319 0.998694 Fe\n0.931909 0.790987 0.998694 Fe\n0.001298 0.501298 0.997404 Fe\n0.501298 0.001298 0.997404 Fe\n0.482103 0.982103 0.809411 Fe\n0.708487 0.208487 0.809411 Fe\n0.208487 0.482103 0.809411 Fe\n0.982103 0.708487 0.809411 Fe\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Sm",
"density": 7.091373331525275,
"density_atomic": 0.05346845958458052,
"volume": 748.1045893369142,
"volume_molar": 11.26297785047223,
"formula_full": "Sm12 Al6 Fe22",
"formula_reduced": "Sm6Al3Fe11",
"formula_anonymous": "A3B6C11",
"energy": -271.02656624,
"energy_per_atom": -6.775664156,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.02656624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 41.5044024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.797000Z",
"spacegroup": 108
},
{
"id": "mp-1188423",
"created_at": "2022-09-04T14:47:15.391772Z",
"structure_string": "Sm2 Al2 Fe15\n1.0\n4.850476 -4.244457 0.000000\n4.850476 4.244457 0.000000\n1.136322 0.000000 6.344391\nSm Al Fe\n2 2 15\ndirect\n0.653232 0.653232 0.653232 Sm\n0.346768 0.346768 0.346768 Sm\n0.898216 0.898216 0.898216 Al\n0.101784 0.101784 0.101784 Al\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.709360 0.290640 0.000000 Fe\n0.000000 0.709360 0.290640 Fe\n0.290640 0.000000 0.709360 Fe\n0.000000 0.290640 0.709360 Fe\n0.709360 0.000000 0.290640 Fe\n0.290640 0.709360 0.000000 Fe\n0.341145 0.341145 0.841946 Fe\n0.841946 0.341145 0.341145 Fe\n0.341145 0.841946 0.341145 Fe\n0.658855 0.658855 0.158054 Fe\n0.158054 0.658855 0.658855 Fe\n0.658855 0.158054 0.658855 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sm",
"Al",
"Fe"
],
"chemical_system": "Al-Fe-Sm",
"density": 7.579304603893291,
"density_atomic": 0.07273227409167782,
"volume": 261.2320353967046,
"volume_molar": 8.279874148317145,
"formula_full": "Sm2 Al2 Fe15",
"formula_reduced": "Sm2Al2Fe15",
"formula_anonymous": "A2B2C15",
"energy": -145.09227801,
"energy_per_atom": -7.636435684736842,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -145.09227801,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.5101582,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.177000Z",
"spacegroup": 166
}
]
}