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{
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"structure_string": "Y4 Th4 Fe56 B4\n1.0\n8.764673 0.000000 0.000000\n0.000000 8.764673 0.000000\n0.000000 0.000000 11.976026\nY Th Fe B\n4 4 56 4\ndirect\n0.229369 0.770631 0.500000 Y\n0.770631 0.229369 0.500000 Y\n0.270631 0.270631 0.000000 Y\n0.729369 0.729369 0.000000 Y\n0.643779 0.643779 0.500000 Th\n0.356221 0.356221 0.500000 Th\n0.856221 0.143779 0.000000 Th\n0.143779 0.856221 0.000000 Th\n0.934240 0.724547 0.372930 Fe\n0.065760 0.275453 0.372930 Fe\n0.565760 0.224547 0.872930 Fe\n0.434240 0.775453 0.872930 Fe\n0.065760 0.275453 0.627070 Fe\n0.934240 0.724547 0.627070 Fe\n0.434240 0.775453 0.127070 Fe\n0.565760 0.224547 0.127070 Fe\n0.724547 0.934240 0.372930 Fe\n0.275453 0.065760 0.372930 Fe\n0.224547 0.565760 0.872930 Fe\n0.775453 0.434240 0.872930 Fe\n0.275453 0.065760 0.627070 Fe\n0.724547 0.934240 0.627070 Fe\n0.775453 0.434240 0.127070 Fe\n0.224547 0.565760 0.127070 Fe\n0.140493 0.537639 0.324924 Fe\n0.859507 0.462361 0.324924 Fe\n0.359507 0.037639 0.824924 Fe\n0.640493 0.962361 0.824924 Fe\n0.859507 0.462361 0.675076 Fe\n0.140493 0.537639 0.675076 Fe\n0.640493 0.962361 0.175076 Fe\n0.359507 0.037639 0.175076 Fe\n0.537639 0.140493 0.324924 Fe\n0.462361 0.859507 0.324924 Fe\n0.037639 0.359507 0.824924 Fe\n0.962361 0.640493 0.824924 Fe\n0.462361 0.859507 0.675076 Fe\n0.537639 0.140493 0.675076 Fe\n0.962361 0.640493 0.175076 Fe\n0.037639 0.359507 0.175076 Fe\n0.182845 0.817155 0.255226 Fe\n0.817155 0.182845 0.255226 Fe\n0.317155 0.317155 0.755226 Fe\n0.682845 0.682845 0.755226 Fe\n0.817155 0.182845 0.744774 Fe\n0.182845 0.817155 0.744774 Fe\n0.682845 0.682845 0.244774 Fe\n0.317155 0.317155 0.244774 Fe\n0.402121 0.597879 0.297711 Fe\n0.597879 0.402121 0.297711 Fe\n0.097879 0.097879 0.797711 Fe\n0.902121 0.902121 0.797711 Fe\n0.597879 0.402121 0.702289 Fe\n0.402121 0.597879 0.702289 Fe\n0.902121 0.902121 0.202289 Fe\n0.097879 0.097879 0.202289 Fe\n0.500000 0.500000 0.114772 Fe\n0.000000 0.000000 0.614772 Fe\n0.500000 0.500000 0.885228 Fe\n0.000000 0.000000 0.385228 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.876790 0.876790 0.500000 B\n0.123210 0.123210 0.500000 B\n0.623210 0.376790 0.000000 B\n0.376790 0.623210 0.000000 B\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "B-Fe-Th-Y",
"density": 8.039855818415413,
"density_atomic": 0.07391366667950694,
"volume": 919.9922430428344,
"volume_molar": 8.147533508400118,
"formula_full": "Y4 Th4 Fe56 B4",
"formula_reduced": "YThFe14B",
"formula_anonymous": "ABCD14",
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"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -563.80287743,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 121.8989075,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.477000Z",
"spacegroup": 136
},
{
"id": "mp-754750",
"created_at": "2022-09-04T14:46:28.158618Z",
"structure_string": "Ta8 Cr4 N4 O20\n1.0\n4.772187 -0.011538 -0.000001\n0.011536 -4.772166 9.212613\n0.023075 -9.544360 -0.000015\nTa Cr N O\n8 4 4 20\ndirect\n0.997364 0.326425 0.335470 Ta\n0.997366 0.326425 0.835469 Ta\n0.997362 0.673576 0.161895 Ta\n0.997365 0.673576 0.661893 Ta\n0.515989 0.168735 0.173629 Ta\n0.515992 0.168736 0.673629 Ta\n0.515991 0.831267 0.842361 Ta\n0.515993 0.831265 0.342363 Ta\n0.496770 0.499994 0.998394 Cr\n0.000280 0.999999 0.000132 Cr\n0.000278 0.999998 0.500135 Cr\n0.496729 0.499993 0.498360 Cr\n0.801706 0.168646 0.316532 N\n0.801706 0.168646 0.816530 N\n0.801706 0.831356 0.985177 N\n0.801707 0.831355 0.485176 N\n0.195368 0.500001 0.847683 O\n0.195367 0.500001 0.347686 O\n0.806616 0.500001 0.153310 O\n0.806615 0.500001 0.653306 O\n0.196502 0.827964 0.684268 O\n0.196499 0.827963 0.184269 O\n0.196502 0.172036 0.012232 O\n0.196499 0.172037 0.512231 O\n0.302749 0.000000 0.343549 O\n0.302749 0.000000 0.843548 O\n0.687095 0.000000 0.151375 O\n0.687095 0.000001 0.651375 O\n0.300910 0.332702 0.180202 O\n0.300909 0.332699 0.680200 O\n0.300911 0.667298 0.012904 O\n0.300909 0.667302 0.512899 O\n0.693101 0.332703 0.984104 O\n0.693099 0.332699 0.484106 O\n0.693101 0.667299 0.816806 O\n0.693099 0.667302 0.316804 O\n",
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"nelements": 4,
"elements": [
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"Cr",
"N",
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],
"chemical_system": "Cr-N-O-Ta",
"density": 8.039676924954692,
"density_atomic": 0.08579413356430877,
"volume": 419.60910967199703,
"volume_molar": 7.019292007286231,
"formula_full": "Ta8 Cr4 N4 O20",
"formula_reduced": "Ta2CrNO5",
"formula_anonymous": "ABC2D5",
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"total_magnetization": 6.0009329,
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"updated_at": "2021-11-28T01:37:42.367000Z",
"spacegroup": 38
}
]
}