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{
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{
"id": "mp-680314",
"created_at": "2022-09-04T14:40:17.801834Z",
"structure_string": "Rb56 Si24 Ge16 O68\n1.0\n8.014088 0.000000 0.000000\n0.000000 14.742058 0.000000\n0.000000 7.001598 32.335415\nRb Si Ge O\n56 24 16 68\ndirect\n0.514467 0.951464 0.891598 Rb\n0.862103 0.299061 0.639855 Rb\n0.864839 0.643665 0.471183 Rb\n0.447163 0.447047 0.888938 Rb\n0.947568 0.795583 0.757411 Rb\n0.014467 0.548536 0.608402 Rb\n0.948469 0.320676 0.883062 Rb\n0.010193 0.294367 0.757870 Rb\n0.636476 0.073742 0.215321 Rb\n0.137897 0.700939 0.360145 Rb\n0.485533 0.048536 0.108402 Rb\n0.457620 0.949464 0.567303 Rb\n0.042380 0.449464 0.067303 Rb\n0.051531 0.679324 0.116938 Rb\n0.531035 0.677826 0.629419 Rb\n0.551531 0.820676 0.383062 Rb\n0.448469 0.179324 0.616938 Rb\n0.052432 0.204417 0.242589 Rb\n0.552837 0.552953 0.111062 Rb\n0.988455 0.008179 0.932743 Rb\n0.511545 0.508179 0.432743 Rb\n0.510193 0.205633 0.742130 Rb\n0.468965 0.322174 0.370581 Rb\n0.957620 0.550536 0.932697 Rb\n0.902483 0.921348 0.287303 Rb\n0.863524 0.573742 0.715321 Rb\n0.098837 0.790998 0.644918 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"energy": -959.29854553,
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},
{
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"created_at": "2022-09-04T14:42:12.825654Z",
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"id": "mp-1097039",
"created_at": "2022-09-04T14:45:21.990885Z",
"structure_string": "Cr36 N72\n1.0\n8.081549 0.000000 0.000000\n0.000000 15.315683 0.000000\n0.000000 0.000000 20.359646\nCr N\n36 72\ndirect\n0.500000 0.500000 0.344927 Cr\n0.000000 0.000000 0.155073 Cr\n0.500000 0.500000 0.655073 Cr\n0.000000 0.000000 0.844927 Cr\n0.208545 0.499475 0.225699 Cr\n0.791455 0.500525 0.225699 Cr\n0.708545 0.000525 0.274301 Cr\n0.291455 0.999475 0.274301 Cr\n0.791455 0.500525 0.774301 Cr\n0.208545 0.499475 0.774301 Cr\n0.291455 0.999475 0.725699 Cr\n0.708545 0.000525 0.725699 Cr\n0.487857 0.700057 0.416544 Cr\n0.512143 0.299943 0.416544 Cr\n0.987857 0.799943 0.083456 Cr\n0.012143 0.200057 0.083456 Cr\n0.512143 0.299943 0.583456 Cr\n0.487857 0.700057 0.583456 Cr\n0.012143 0.200057 0.916544 Cr\n0.987857 0.799943 0.916544 Cr\n0.277724 0.699487 0.169165 Cr\n0.722276 0.300513 0.169165 Cr\n0.777724 0.800513 0.330835 Cr\n0.222276 0.199487 0.330835 Cr\n0.722276 0.300513 0.830835 Cr\n0.277724 0.699487 0.830835 Cr\n0.222276 0.199487 0.669165 Cr\n0.777724 0.800513 0.669165 Cr\n0.306618 0.293857 0.818951 Cr\n0.693382 0.706143 0.818951 Cr\n0.806618 0.206143 0.681049 Cr\n0.193382 0.793857 0.681049 Cr\n0.693382 0.706143 0.181049 Cr\n0.306618 0.293857 0.181049 Cr\n0.193382 0.793857 0.318951 Cr\n0.806618 0.206143 0.318951 Cr\n0.000000 0.500000 0.244635 N\n0.500000 0.000000 0.255365 N\n0.000000 0.500000 0.755365 N\n0.500000 0.000000 0.744635 N\n0.324261 0.506362 0.297447 N\n0.675739 0.493638 0.297447 N\n0.824261 0.993638 0.202553 N\n0.175739 0.006362 0.202553 N\n0.675739 0.493638 0.702553 N\n0.324261 0.506362 0.702553 N\n0.175739 0.006362 0.797447 N\n0.824261 0.993638 0.797447 N\n0.508458 0.592557 0.393891 N\n0.491542 0.407443 0.393891 N\n0.008458 0.907443 0.106109 N\n0.991542 0.092557 0.106109 N\n0.491542 0.407443 0.606109 N\n0.508458 0.592557 0.606109 N\n0.991542 0.092557 0.893891 N\n0.008458 0.907443 0.893891 N\n0.514165 0.283119 0.840814 N\n0.485835 0.716881 0.840814 N\n0.014165 0.216881 0.659186 N\n0.985835 0.783119 0.659186 N\n0.485835 0.716881 0.159186 N\n0.514165 0.283119 0.159186 N\n0.985835 0.783119 0.340814 N\n0.014165 0.216881 0.340814 N\n0.457089 0.707698 0.500000 N\n0.542911 0.292302 0.500000 N\n0.957089 0.792302 0.000000 N\n0.042911 0.207698 0.000000 N\n0.220040 0.747839 0.241699 N\n0.779960 0.252161 0.241699 N\n0.720040 0.752161 0.258301 N\n0.279960 0.247839 0.258301 N\n0.779960 0.252161 0.758301 N\n0.220040 0.747839 0.758301 N\n0.279960 0.247839 0.741699 N\n0.720040 0.752161 0.741699 N\n0.318409 0.744682 0.375541 N\n0.681591 0.255318 0.375541 N\n0.818409 0.755318 0.124459 N\n0.181591 0.244682 0.124459 N\n0.681591 0.255318 0.624459 N\n0.318409 0.744682 0.624459 N\n0.181591 0.244682 0.875541 N\n0.818409 0.755318 0.875541 N\n0.336420 0.242157 0.604446 N\n0.663580 0.757843 0.604446 N\n0.836420 0.257843 0.895554 N\n0.163580 0.742157 0.895554 N\n0.663580 0.757843 0.395554 N\n0.336420 0.242157 0.395554 N\n0.163580 0.742157 0.104446 N\n0.836420 0.257843 0.104446 N\n0.245768 0.586813 0.174949 N\n0.754232 0.413187 0.174949 N\n0.745768 0.913187 0.325051 N\n0.254232 0.086813 0.325051 N\n0.754232 0.413187 0.825051 N\n0.245768 0.586813 0.825051 N\n0.254232 0.086813 0.674949 N\n0.745768 0.913187 0.674949 N\n0.254712 0.402739 0.814543 N\n0.745288 0.597261 0.814543 N\n0.754712 0.097261 0.685457 N\n0.245288 0.902739 0.685457 N\n0.745288 0.597261 0.185457 N\n0.254712 0.402739 0.185457 N\n0.245288 0.902739 0.314543 N\n0.754712 0.097261 0.314543 N\n",
"nsites": 108,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 1.8979814030905713,
"density_atomic": 0.04285707762162112,
"volume": 2520.0038358545166,
"volume_molar": 14.051683162273921,
"formula_full": "Cr36 N72",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -956.60862632,
"energy_per_atom": -8.85748728074074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -930.61662632,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1346353,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.364000Z",
"spacegroup": 58
}
]
}