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{
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{
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{
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"structure_string": "K8 Fe40 N32\n1.0\n10.397739 0.000000 0.000000\n0.000000 5.061869 0.000000\n0.000000 0.000000 16.753562\nK Fe N\n8 40 32\ndirect\n0.824650 0.110784 0.499767 K\n0.324650 0.389216 0.500233 K\n0.175350 0.610784 0.000233 K\n0.675350 0.889216 0.999767 K\n0.175350 0.889216 0.500233 K\n0.675350 0.610784 0.499767 K\n0.824650 0.389216 0.999767 K\n0.324650 0.110784 0.000233 K\n0.847580 0.221959 0.184402 Fe\n0.347581 0.278041 0.815598 Fe\n0.152420 0.721959 0.315598 Fe\n0.652420 0.778041 0.684402 Fe\n0.152420 0.778041 0.815598 Fe\n0.652420 0.721959 0.184402 Fe\n0.847580 0.278041 0.684402 Fe\n0.347581 0.221959 0.315598 Fe\n0.660659 0.626642 0.321675 Fe\n0.160659 0.873358 0.678325 Fe\n0.339341 0.126642 0.178325 Fe\n0.839341 0.373358 0.821675 Fe\n0.339341 0.373358 0.678325 Fe\n0.839341 0.126642 0.321675 Fe\n0.660659 0.873358 0.821675 Fe\n0.160659 0.626642 0.178325 Fe\n0.905232 0.658294 0.293266 Fe\n0.405232 0.841706 0.706734 Fe\n0.094768 0.158294 0.206734 Fe\n0.594768 0.341706 0.793266 Fe\n0.094768 0.341706 0.706734 Fe\n0.594768 0.158294 0.293266 Fe\n0.905232 0.841706 0.793266 Fe\n0.405232 0.658294 0.206734 Fe\n0.539595 0.084917 0.432422 Fe\n0.039595 0.415083 0.567578 Fe\n0.460405 0.584917 0.067578 Fe\n0.960405 0.915083 0.932422 Fe\n0.460405 0.915083 0.567578 Fe\n0.960405 0.584917 0.432422 Fe\n0.539595 0.415083 0.932422 Fe\n0.039595 0.084917 0.067578 Fe\n0.573302 0.210040 0.140023 Fe\n0.073302 0.289960 0.859977 Fe\n0.426698 0.710040 0.359977 Fe\n0.926698 0.789960 0.640023 Fe\n0.426698 0.789960 0.859977 Fe\n0.926698 0.710040 0.140023 Fe\n0.573302 0.289960 0.640023 Fe\n0.073302 0.210040 0.359977 Fe\n0.000578 0.374692 0.137927 N\n0.500578 0.125308 0.862073 N\n0.999422 0.874692 0.362073 N\n0.499422 0.625308 0.637927 N\n0.999422 0.625308 0.862073 N\n0.499422 0.874692 0.137927 N\n0.000578 0.125308 0.637927 N\n0.500578 0.374692 0.362073 N\n0.574221 0.330399 0.038574 N\n0.074221 0.169601 0.961426 N\n0.425779 0.830399 0.461426 N\n0.925779 0.669601 0.538574 N\n0.425779 0.669601 0.961426 N\n0.925779 0.830399 0.038574 N\n0.574221 0.169601 0.538574 N\n0.074221 0.330399 0.461426 N\n0.681107 0.353080 0.213975 N\n0.181107 0.146920 0.786025 N\n0.318893 0.853080 0.286025 N\n0.818893 0.646920 0.713975 N\n0.318893 0.646920 0.786025 N\n0.818893 0.853080 0.213975 N\n0.681107 0.146920 0.713975 N\n0.181107 0.353080 0.286025 N\n0.820067 0.463654 0.367945 N\n0.320067 0.036346 0.632055 N\n0.179933 0.963654 0.132055 N\n0.679933 0.536346 0.867945 N\n0.179933 0.536346 0.632055 N\n0.679933 0.963654 0.367945 N\n0.820067 0.036346 0.867945 N\n0.320067 0.463654 0.132055 N\n",
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"volume_molar": 7.3734271402571645,
"formula_full": "Pr9 Ge9 B9 O45",
"formula_reduced": "PrGeBO5",
"formula_anonymous": "ABCD5",
"energy": -580.4770235,
"energy_per_atom": -8.062180881944444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -549.5620235,
"band_gap": 3.9887,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004564,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.184000Z",
"spacegroup": 144
}
]
}