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{
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{
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{
"id": "mp-621132",
"created_at": "2022-09-04T14:41:58.901161Z",
"structure_string": "Pr3 In3 Au3\n1.0\n3.916045 -6.782789 0.000000\n3.916045 6.782789 0.000000\n0.000000 0.000000 4.285816\nPr In Au\n3 3 3\ndirect\n0.000000 0.586072 0.500000 Pr\n0.586072 0.000000 0.500000 Pr\n0.413928 0.413928 0.500000 Pr\n0.000000 0.249047 0.000000 In\n0.249047 0.000000 0.000000 In\n0.750953 0.750953 0.000000 In\n0.000000 0.000000 0.500000 Au\n0.666667 0.333333 0.000000 Au\n0.333333 0.666667 0.000000 Au\n",
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{
"id": "mp-1104395",
"created_at": "2022-09-04T14:41:52.010539Z",
"structure_string": "Sm3 Al11\n1.0\n-2.163240 5.003605 6.464392\n2.163240 -5.003605 6.464392\n2.163240 5.003605 -6.464392\nSm Al\n3 11\ndirect\n0.000000 0.000000 0.000000 Sm\n0.317428 0.317428 0.000000 Sm\n0.682572 0.682572 0.000000 Sm\n0.500000 0.000000 0.500000 Al\n0.284799 0.500000 0.784799 Al\n0.715201 0.500000 0.215201 Al\n0.963810 0.334103 0.629706 Al\n0.036190 0.665897 0.370294 Al\n0.704397 0.334103 0.370294 Al\n0.295603 0.665897 0.629706 Al\n0.862856 0.137145 0.725711 Al\n0.137144 0.862855 0.274289 Al\n0.411433 0.137145 0.274289 Al\n0.588567 0.862855 0.725711 Al\n",
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{
"id": "mp-1205839",
"created_at": "2022-09-04T14:48:22.984765Z",
"structure_string": "Dy4 Mg3 Co2\n1.0\n3.699139 0.000000 0.000000\n0.000000 7.441973 0.000000\n0.000000 2.753237 7.659303\nDy Mg Co\n4 3 2\ndirect\n0.500000 0.901873 0.225879 Dy\n0.500000 0.098127 0.774121 Dy\n0.500000 0.397241 0.319761 Dy\n0.500000 0.602759 0.680239 Dy\n0.000000 0.707046 0.001306 Mg\n0.000000 0.292954 0.998694 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.647665 0.395333 Co\n0.000000 0.352335 0.604667 Co\n",
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{
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{
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"structure_string": "Al40 V4\n1.0\n0.000000 7.226520 7.226520\n7.226520 0.000000 7.226520\n7.226520 7.226520 0.000000\nAl V\n40 4\ndirect\n0.625000 0.625000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.140196 0.859804 0.140196 Al\n0.390196 0.109804 0.109804 Al\n0.109804 0.390196 0.390196 Al\n0.390196 0.109804 0.390196 Al\n0.109804 0.109804 0.390196 Al\n0.390196 0.390196 0.109804 Al\n0.140196 0.140196 0.859804 Al\n0.859804 0.140196 0.140196 Al\n0.140196 0.859804 0.859804 Al\n0.859804 0.859804 0.140196 Al\n0.109804 0.390196 0.109804 Al\n0.859804 0.140196 0.859804 Al\n0.827624 0.302389 0.302389 Al\n0.682403 0.947611 0.422376 Al\n0.947611 0.682403 0.947611 Al\n0.947611 0.947611 0.682403 Al\n0.682403 0.422376 0.947611 Al\n0.947611 0.422376 0.682403 Al\n0.947611 0.682403 0.422376 Al\n0.302389 0.827624 0.302389 Al\n0.302389 0.302389 0.827624 Al\n0.827624 0.567597 0.302389 Al\n0.827624 0.302389 0.567597 Al\n0.302389 0.567597 0.302389 Al\n0.567597 0.827624 0.302389 Al\n0.567597 0.302389 0.827624 Al\n0.302389 0.302389 0.567597 Al\n0.422376 0.682403 0.947611 Al\n0.422376 0.947611 0.682403 Al\n0.682403 0.947611 0.947611 Al\n0.422376 0.947611 0.947611 Al\n0.947611 0.422376 0.947611 Al\n0.947611 0.947611 0.422376 Al\n0.302389 0.827624 0.567597 Al\n0.302389 0.567597 0.827624 Al\n0.567597 0.302389 0.302389 Al\n0.125000 0.125000 0.125000 V\n0.625000 0.125000 0.125000 V\n0.125000 0.625000 0.125000 V\n0.125000 0.125000 0.625000 V\n",
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{
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"id": "mp-1103744",
"created_at": "2022-09-04T14:44:15.631082Z",
"structure_string": "Cs2 Y2 Zn2 Te6\n1.0\n2.229919 -8.577246 0.000000\n2.229919 8.577246 0.000000\n0.000000 0.000000 11.794064\nCs Y Zn Te\n2 2 2 6\ndirect\n0.254998 0.745002 0.250000 Cs\n0.745002 0.254998 0.750000 Cs\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.539839 0.460161 0.250000 Zn\n0.460161 0.539839 0.750000 Zn\n0.620886 0.379114 0.442627 Te\n0.379114 0.620886 0.557373 Te\n0.620886 0.379114 0.057373 Te\n0.379114 0.620886 0.942627 Te\n0.942153 0.057847 0.250000 Te\n0.057847 0.942153 0.750000 Te\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Cs",
"Y",
"Zn",
"Te"
],
"chemical_system": "Cs-Te-Y-Zn",
"density": 4.932153967541584,
"density_atomic": 0.026598112357400183,
"volume": 451.159835658839,
"volume_molar": 22.64123362996663,
"formula_full": "Cs2 Y2 Zn2 Te6",
"formula_reduced": "CsYZnTe3",
"formula_anonymous": "ABCD3",
"energy": -51.88301639,
"energy_per_atom": -4.323584699166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.35101639,
"band_gap": 1.4051000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.001234,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.938000Z",
"spacegroup": 63
}
]
}