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"structure_string": "Pr7 Y1 Fe56 B4\n1.0\n6.213660 -6.218746 0.000000\n6.213660 6.218746 0.000000\n0.000000 0.000000 12.133970\nPr Y Fe B\n7 1 56 4\ndirect\n0.643235 0.640375 0.500000 Pr\n0.359625 0.356765 0.500000 Pr\n0.142086 0.857914 0.000000 Pr\n0.857529 0.142471 0.000000 Pr\n0.231544 0.768456 0.500000 Pr\n0.268544 0.268343 0.000000 Pr\n0.731657 0.731456 0.000000 Pr\n0.770701 0.229299 0.500000 Y\n0.817397 0.182603 0.743854 Fe\n0.182008 0.817992 0.745687 Fe\n0.317866 0.317744 0.245873 Fe\n0.682256 0.682134 0.245873 Fe\n0.182008 0.817992 0.254313 Fe\n0.817397 0.182603 0.256146 Fe\n0.682256 0.682134 0.754127 Fe\n0.317866 0.317744 0.754127 Fe\n0.538005 0.139858 0.675132 Fe\n0.463806 0.861464 0.676041 Fe\n0.036057 0.360869 0.176798 Fe\n0.963395 0.638823 0.176807 Fe\n0.463806 0.861464 0.323959 Fe\n0.538005 0.139858 0.324868 Fe\n0.963395 0.638823 0.823193 Fe\n0.036057 0.360869 0.823202 Fe\n0.138536 0.536194 0.676041 Fe\n0.860142 0.461995 0.675132 Fe\n0.361177 0.036605 0.176807 Fe\n0.639131 0.963943 0.176798 Fe\n0.860142 0.461995 0.324868 Fe\n0.138536 0.536194 0.323959 Fe\n0.639131 0.963943 0.823202 Fe\n0.361177 0.036605 0.823193 Fe\n0.598821 0.401179 0.703686 Fe\n0.402096 0.597904 0.704923 Fe\n0.097634 0.098173 0.204818 Fe\n0.901827 0.902366 0.204818 Fe\n0.402096 0.597904 0.295077 Fe\n0.598821 0.401179 0.296314 Fe\n0.901827 0.902366 0.795182 Fe\n0.097634 0.098173 0.795182 Fe\n0.725456 0.934323 0.626929 Fe\n0.274641 0.067884 0.628014 Fe\n0.225255 0.567628 0.127883 Fe\n0.774569 0.432311 0.128303 Fe\n0.274641 0.067884 0.371986 Fe\n0.725456 0.934323 0.373071 Fe\n0.774569 0.432311 0.871697 Fe\n0.225255 0.567628 0.872117 Fe\n0.932116 0.725359 0.628014 Fe\n0.065677 0.274544 0.626929 Fe\n0.567689 0.225431 0.128303 Fe\n0.432372 0.774745 0.127883 Fe\n0.065677 0.274544 0.373071 Fe\n0.932116 0.725359 0.371986 Fe\n0.432372 0.774745 0.872117 Fe\n0.567689 0.225431 0.871697 Fe\n0.998985 0.001015 0.614448 Fe\n0.500157 0.499843 0.114744 Fe\n0.998985 0.001015 0.385552 Fe\n0.500157 0.499843 0.885256 Fe\n0.501493 0.001583 0.500000 Fe\n0.000218 0.499959 0.000000 Fe\n0.998417 0.498507 0.500000 Fe\n0.500041 0.999782 0.000000 Fe\n0.876405 0.876063 0.500000 B\n0.123937 0.123595 0.500000 B\n0.376878 0.623122 0.000000 B\n0.623549 0.376451 0.000000 B\n",
"nsites": 68,
"nelements": 4,
"elements": [
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"Y",
"Fe",
"B"
],
"chemical_system": "B-Fe-Pr-Y",
"density": 7.51844118443839,
"density_atomic": 0.072514640068164,
"volume": 937.7416744547003,
"volume_molar": 8.304724058947503,
"formula_full": "Pr7 Y1 Fe56 B4",
"formula_reduced": "Pr7Y(Fe14B)4",
"formula_anonymous": "AB4C7D56",
"energy": -544.43845136,
"energy_per_atom": -8.006447814117648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -544.43845136,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 125.304954,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:44.254000Z",
"spacegroup": 38
},
{
"id": "mp-569428",
"created_at": "2022-09-04T14:40:28.051439Z",
"structure_string": "Pr8 Fe56 B4\n1.0\n8.783147 0.000000 0.000000\n0.000000 8.783147 0.000000\n0.000000 0.000000 12.171503\nPr Fe B\n8 56 4\ndirect\n0.231104 0.768896 0.500000 Pr\n0.857615 0.142385 0.000000 Pr\n0.642385 0.642385 0.500000 Pr\n0.142385 0.857615 0.000000 Pr\n0.357615 0.357615 0.500000 Pr\n0.731104 0.731104 0.000000 Pr\n0.268896 0.268896 0.000000 Pr\n0.768896 0.231104 0.500000 Pr\n0.181942 0.818058 0.745672 Fe\n0.139606 0.536957 0.676608 Fe\n0.401846 0.598154 0.293769 Fe\n0.463043 0.860394 0.676608 Fe\n0.963043 0.639606 0.176608 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.885698 Fe\n0.681942 0.681942 0.245672 Fe\n0.536957 0.139606 0.676608 Fe\n0.775369 0.432386 0.872371 Fe\n0.360394 0.036957 0.176608 Fe\n0.901846 0.901846 0.206231 Fe\n0.000000 0.000000 0.614302 Fe\n0.963043 0.639606 0.823392 Fe\n0.818058 0.181942 0.254328 Fe\n0.000000 0.000000 0.385698 Fe\n0.500000 0.500000 0.114302 Fe\n0.139606 0.536957 0.323392 Fe\n0.318058 0.318058 0.245672 Fe\n0.067614 0.275369 0.372371 Fe\n0.536957 0.139606 0.323392 Fe\n0.036957 0.360394 0.823392 Fe\n0.098154 0.098154 0.793769 Fe\n0.724631 0.932386 0.627629 Fe\n0.432386 0.775369 0.127629 Fe\n0.932386 0.724631 0.627629 Fe\n0.932386 0.724631 0.372371 Fe\n0.681942 0.681942 0.754328 Fe\n0.463043 0.860394 0.323392 Fe\n0.639606 0.963043 0.176608 Fe\n0.098154 0.098154 0.206231 Fe\n0.036957 0.360394 0.176608 Fe\n0.224631 0.567614 0.872371 Fe\n0.567614 0.224631 0.127629 Fe\n0.818058 0.181942 0.745672 Fe\n0.860394 0.463043 0.323392 Fe\n0.067614 0.275369 0.627629 Fe\n0.860394 0.463043 0.676608 Fe\n0.318058 0.318058 0.754328 Fe\n0.360394 0.036957 0.823392 Fe\n0.275369 0.067614 0.372371 Fe\n0.901846 0.901846 0.793769 Fe\n0.639606 0.963043 0.823392 Fe\n0.224631 0.567614 0.127629 Fe\n0.275369 0.067614 0.627629 Fe\n0.775369 0.432386 0.127629 Fe\n0.598154 0.401846 0.293769 Fe\n0.000000 0.500000 0.000000 Fe\n0.724631 0.932386 0.372371 Fe\n0.181942 0.818058 0.254328 Fe\n0.401846 0.598154 0.706231 Fe\n0.567614 0.224631 0.872371 Fe\n0.500000 0.000000 0.500000 Fe\n0.598154 0.401846 0.706231 Fe\n0.000000 0.500000 0.500000 Fe\n0.432386 0.775369 0.872371 Fe\n0.876677 0.876677 0.500000 B\n0.123323 0.123323 0.500000 B\n0.623323 0.376677 0.000000 B\n0.376677 0.623323 0.000000 B\n",
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"nelements": 3,
"elements": [
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"Fe",
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],
"chemical_system": "B-Fe-Pr",
"density": 7.600695465571456,
"density_atomic": 0.07242098033372893,
"volume": 938.9544257291705,
"volume_molar": 8.315464292597104,
"formula_full": "Pr8 Fe56 B4",
"formula_reduced": "Pr2Fe14B",
"formula_anonymous": "AB2C14",
"energy": -542.14391169,
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"energy_uncorrected": -542.14391169,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 125.4638092,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.667000Z",
"spacegroup": 136
}
]
}