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{
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{
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"structure_string": "Zr6 Fe4 Si6\n1.0\n1.931058 -5.046305 0.000000\n1.931058 5.046305 0.000000\n0.000000 0.000000 12.977245\nZr Fe Si\n6 4 6\ndirect\n0.923374 0.076626 0.386273 Zr\n0.076626 0.923374 0.613727 Zr\n0.923374 0.076626 0.113727 Zr\n0.076626 0.923374 0.886273 Zr\n0.636109 0.363891 0.250000 Zr\n0.363891 0.636109 0.750000 Zr\n0.780183 0.219817 0.919208 Fe\n0.219817 0.780183 0.080792 Fe\n0.780183 0.219817 0.580792 Fe\n0.219817 0.780183 0.419208 Fe\n0.613907 0.386093 0.458651 Si\n0.386093 0.613907 0.541349 Si\n0.613907 0.386093 0.041349 Si\n0.386093 0.613907 0.958651 Si\n0.333339 0.666661 0.250000 Si\n0.666661 0.333339 0.750000 Si\n",
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{
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"structure_string": "Sm1 Co12 B6\n1.0\n3.677241 -4.706491 0.000000\n3.677241 4.706491 0.000000\n-2.346584 0.000000 5.492423\nSm Co B\n1 12 6\ndirect\n0.000000 0.000000 0.000000 Sm\n0.132701 0.867299 0.500000 Co\n0.500000 0.132701 0.867299 Co\n0.867299 0.500000 0.132701 Co\n0.500000 0.867299 0.132701 Co\n0.132701 0.500000 0.867299 Co\n0.867299 0.132701 0.500000 Co\n0.542538 0.813628 0.542538 Co\n0.542538 0.542538 0.813628 Co\n0.813628 0.542538 0.542538 Co\n0.457462 0.186372 0.457462 Co\n0.457462 0.457462 0.186372 Co\n0.186372 0.457462 0.457462 Co\n0.767474 0.324860 0.767474 B\n0.767474 0.767474 0.324860 B\n0.324860 0.767474 0.767474 B\n0.232526 0.675140 0.232527 B\n0.232526 0.232527 0.675140 B\n0.675140 0.232527 0.232527 B\n",
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{
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"structure_string": "Lu8 In4 Au8\n1.0\n7.924381 0.000000 0.000000\n0.000000 7.924381 0.000000\n0.000000 0.000000 7.192029\nLu In Au\n8 4 8\ndirect\n0.843303 0.156697 0.500000 Lu\n0.156697 0.843303 0.500000 Lu\n0.343303 0.343303 0.000000 Lu\n0.656697 0.656697 0.000000 Lu\n0.682960 0.682960 0.500000 Lu\n0.317040 0.317040 0.500000 Lu\n0.182961 0.817040 0.000000 Lu\n0.817040 0.182961 0.000000 Lu\n0.500000 0.000000 0.250000 In\n0.000000 0.500000 0.750000 In\n0.500000 0.000000 0.750000 In\n0.000000 0.500000 0.250000 In\n0.629464 0.370536 0.275335 Au\n0.370536 0.629464 0.275335 Au\n0.129464 0.129464 0.775335 Au\n0.870536 0.870536 0.775335 Au\n0.370536 0.629464 0.724665 Au\n0.629464 0.370536 0.724665 Au\n0.870536 0.870536 0.224665 Au\n0.129464 0.129464 0.224665 Au\n",
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{
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{
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{
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"structure_string": "Ba4 Er2 Ga2 Se10\n1.0\n7.393932 0.000000 0.000000\n-2.606262 8.351550 0.000000\n-2.166183 -2.996561 8.769412\nBa Er Ga Se\n4 2 2 10\ndirect\n0.633112 0.977763 0.287992 Ba\n0.366888 0.022237 0.712008 Ba\n0.344299 0.511356 0.707918 Ba\n0.655701 0.488644 0.292082 Ba\n0.998083 0.730000 0.998589 Er\n0.001917 0.270000 0.001411 Er\n0.806291 0.872302 0.688368 Ga\n0.193709 0.127698 0.311632 Ga\n0.987706 0.681895 0.687061 Se\n0.012294 0.318105 0.312939 Se\n0.984091 0.155268 0.688944 Se\n0.015909 0.844732 0.311056 Se\n0.715317 0.909787 0.928881 Se\n0.284683 0.090213 0.071119 Se\n0.708432 0.412168 0.945354 Se\n0.291568 0.587832 0.054646 Se\n0.488560 0.741970 0.492543 Se\n0.511440 0.258030 0.507457 Se\n",
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"density_atomic": 0.03323988350398824,
"volume": 541.5181433424789,
"volume_molar": 18.117213796123693,
"formula_full": "Ba4 Er2 Ga2 Se10",
"formula_reduced": "Ba2ErGaSe5",
"formula_anonymous": "ABC2D5",
"energy": -92.09630881,
"energy_per_atom": -5.116461600555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.37630881,
"band_gap": 1.6730999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0018206,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.335000Z",
"spacegroup": 2
},
{
"id": "mp-1105788",
"created_at": "2022-09-04T14:41:27.703071Z",
"structure_string": "Sm4 Cr4 O12\n1.0\n5.411372 0.000000 0.000000\n0.000000 5.629292 0.000000\n0.000000 0.000000 7.749260\nSm Cr O\n4 4 12\ndirect\n0.516384 0.559135 0.250000 Sm\n0.983616 0.059135 0.250000 Sm\n0.483616 0.440865 0.750000 Sm\n0.016384 0.940865 0.750000 Sm\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.500000 0.000000 0.000000 Cr\n0.399320 0.967074 0.250000 O\n0.100680 0.467074 0.250000 O\n0.600680 0.032926 0.750000 O\n0.899320 0.532926 0.750000 O\n0.798665 0.795955 0.052885 O\n0.701335 0.295955 0.447115 O\n0.201335 0.204045 0.552885 O\n0.298665 0.704045 0.947115 O\n0.201335 0.204045 0.947115 O\n0.298665 0.704045 0.552885 O\n0.798665 0.795955 0.447115 O\n0.701335 0.295955 0.052885 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Sm",
"Cr",
"O"
],
"chemical_system": "Cr-O-Sm",
"density": 7.044379500078768,
"density_atomic": 0.08472441841620654,
"volume": 236.05945456893562,
"volume_molar": 7.107916315714777,
"formula_full": "Sm4 Cr4 O12",
"formula_reduced": "SmCrO3",
"formula_anonymous": "ABC3",
"energy": -180.28350567,
"energy_per_atom": -9.0141752835,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -164.04350567,
"band_gap": 2.4802000000000004,
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"is_magnetic": true,
"total_magnetization": 12.0000716,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:20.212000Z",
"spacegroup": 62
}
]
}