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{
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{
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{
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"structure_string": "Pr32 In3 Rh19\n1.0\n8.376863 -8.486589 0.000000\n8.376863 8.486589 0.000000\n0.000000 0.000000 10.102860\nPr In Rh\n32 3 19\ndirect\n0.499475 0.499475 0.806890 Pr\n0.992784 0.992784 0.799345 Pr\n0.499475 0.499475 0.193110 Pr\n0.992784 0.992784 0.200655 Pr\n0.714831 0.071259 0.000000 Pr\n0.301667 0.913237 0.000000 Pr\n0.215875 0.440884 0.000000 Pr\n0.787112 0.576327 0.000000 Pr\n0.440884 0.215875 0.000000 Pr\n0.576327 0.787112 0.000000 Pr\n0.071259 0.714831 0.000000 Pr\n0.913237 0.301667 0.000000 Pr\n0.582209 0.206942 0.693904 Pr\n0.419722 0.790790 0.693433 Pr\n0.080096 0.292548 0.697231 Pr\n0.918403 0.706878 0.695825 Pr\n0.292548 0.080096 0.697231 Pr\n0.706878 0.918403 0.695825 Pr\n0.206942 0.582209 0.693904 Pr\n0.790790 0.419722 0.693433 Pr\n0.419722 0.790790 0.306567 Pr\n0.582209 0.206942 0.306096 Pr\n0.918403 0.706878 0.304175 Pr\n0.080096 0.292548 0.302769 Pr\n0.706878 0.918403 0.304175 Pr\n0.292548 0.080096 0.302769 Pr\n0.790790 0.419722 0.306567 Pr\n0.206942 0.582209 0.306096 Pr\n0.643991 0.643991 0.500000 Pr\n0.356549 0.356549 0.500000 Pr\n0.142134 0.856080 0.500000 Pr\n0.856080 0.142134 0.500000 Pr\n0.499556 0.999147 0.500000 In\n0.999147 0.499556 0.500000 In\n0.160977 0.160977 0.000000 In\n0.676369 0.676369 0.776811 Rh\n0.321719 0.321719 0.781078 Rh\n0.177333 0.822594 0.776054 Rh\n0.822594 0.177333 0.776054 Rh\n0.321719 0.321719 0.218922 Rh\n0.676369 0.676369 0.223189 Rh\n0.822594 0.177333 0.223946 Rh\n0.177333 0.822594 0.223946 Rh\n0.103153 0.103153 0.500000 Rh\n0.897399 0.897399 0.500000 Rh\n0.601807 0.397577 0.500000 Rh\n0.397577 0.601807 0.500000 Rh\n0.501069 0.999049 0.841631 Rh\n0.999049 0.501069 0.841631 Rh\n0.501069 0.999049 0.158369 Rh\n0.999049 0.501069 0.158369 Rh\n0.844012 0.844012 0.000000 Rh\n0.656482 0.343984 0.000000 Rh\n0.343984 0.656482 0.000000 Rh\n",
"nsites": 54,
"nelements": 3,
"elements": [
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],
"chemical_system": "In-Pr-Rh",
"density": 7.870903605065005,
"density_atomic": 0.03759281491178438,
"volume": 1436.444706966394,
"volume_molar": 16.01939299871959,
"formula_full": "Pr32 In3 Rh19",
"formula_reduced": "Pr32In3Rh19",
"formula_anonymous": "A3B19C32",
"energy": -332.13326673,
"energy_per_atom": -6.150616050555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -332.13326673,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0338715,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.853000Z",
"spacegroup": 38
},
{
"id": "mp-1053454",
"created_at": "2022-09-04T14:45:06.297913Z",
"structure_string": "Li2 Ce1 Al1\n1.0\n0.041378 3.726986 3.735448\n3.805024 0.021704 3.754894\n3.831698 3.772315 -0.004143\nLi Ce Al\n2 1 1\ndirect\n0.999918 0.000128 0.000205 Li\n0.500081 0.499872 0.499795 Li\n0.750000 0.750000 0.749999 Ce\n0.249999 0.249999 0.250000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ce",
"Al"
],
"chemical_system": "Al-Ce-Li",
"density": 2.8244132200513943,
"density_atomic": 0.037593230954192085,
"volume": 106.40213406700957,
"volume_molar": 16.019215712898074,
"formula_full": "Li2 Ce1 Al1",
"formula_reduced": "Li2CeAl",
"formula_anonymous": "ABC2",
"energy": -13.08483912,
"energy_per_atom": -3.27120978,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.08483912,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0831248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.106000Z",
"spacegroup": 12
}
]
}