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"id": "mp-530347",
"created_at": "2022-09-04T14:41:50.869305Z",
"structure_string": "La22 Mn24 O72\n1.0\n11.115509 0.020129 0.000000\n5.567926 5.596380 0.000000\n0.000000 0.000000 23.592156\nLa Mn O\n22 24 72\ndirect\n0.259241 0.003937 0.417199 La\n0.259241 0.003937 0.749468 La\n0.236175 0.503918 0.248992 La\n0.236175 0.503918 0.917675 La\n0.231654 0.509601 0.583333 La\n0.261473 0.494009 0.083333 La\n0.257395 0.499223 0.419013 La\n0.257395 0.499223 0.747654 La\n0.253285 0.984370 0.583333 La\n0.244099 0.991019 0.245917 La\n0.244099 0.991019 0.920750 La\n0.746715 0.015630 0.083333 La\n0.755901 0.008981 0.420750 La\n0.755901 0.008981 0.745917 La\n0.738527 0.505991 0.583333 La\n0.742605 0.500777 0.247654 La\n0.742605 0.500777 0.919013 La\n0.763825 0.496082 0.748992 La\n0.768346 0.490399 0.083333 La\n0.763825 0.496082 0.417675 La\n0.740759 0.996063 0.249468 La\n0.740759 0.996063 0.917199 La\n-0.000045 0.000573 0.001220 Mn\n-0.000045 0.000573 0.165447 Mn\n0.000000 0.000000 0.333333 Mn\n1.000045 0.999427 0.501220 Mn\n1.000045 0.999427 0.665447 Mn\n0.000000 0.000000 0.833333 Mn\n0.496678 0.000520 0.001309 Mn\n0.496678 0.000520 0.165358 Mn\n0.500000 0.000000 0.333333 Mn\n0.503322 0.999480 0.501309 Mn\n0.503322 0.999480 0.665358 Mn\n0.500000 0.000000 0.833333 Mn\n0.503154 0.494543 0.501413 Mn\n0.500000 0.500000 0.833333 Mn\n0.496846 0.505457 0.165254 Mn\n0.503154 0.494543 0.665254 Mn\n0.496846 0.505457 0.001413 Mn\n0.500000 0.500000 0.333333 Mn\n0.002553 0.495929 0.165710 Mn\n0.997447 0.504071 0.500957 Mn\n0.000000 0.500000 0.833333 Mn\n0.002553 0.495929 0.000957 Mn\n0.000000 0.500000 0.333333 Mn\n0.997447 0.504071 0.665710 Mn\n0.995480 0.255048 0.005655 O\n0.995480 0.255048 0.161011 O\n0.023227 0.228270 0.346306 O\n0.022800 0.227993 0.486267 O\n0.022800 0.227993 0.680400 O\n0.023227 0.228270 0.820361 O\n0.043810 0.424673 0.583333 O\n0.042939 0.426031 0.915622 O\n0.042939 0.426031 0.251045 O\n0.250020 0.275193 0.347599 O\n0.249593 0.290925 0.159645 O\n0.249593 0.290925 0.007021 O\n0.251188 0.263069 0.485935 O\n0.250020 0.275193 0.819068 O\n0.251188 0.263069 0.680732 O\n0.019094 0.926228 0.083333 O\n0.031389 0.933125 0.416013 O\n0.031389 0.933125 0.750654 O\n0.468721 0.071007 0.251292 O\n0.447862 0.071850 0.583333 O\n0.468721 0.071007 0.915375 O\n0.248645 0.728216 0.181203 O\n0.249558 0.728518 0.319205 O\n0.251217 0.731390 0.512515 O\n0.249558 0.728518 0.847462 O\n0.251217 0.731390 0.654151 O\n0.248645 0.728216 0.985464 O\n0.526459 0.223571 0.346862 O\n0.520689 0.228671 0.157610 O\n0.520689 0.228671 0.009056 O\n0.526459 0.223571 0.819805 O\n0.508634 0.241490 0.682579 O\n0.508634 0.241490 0.484088 O\n0.457686 0.572526 0.751572 O\n0.472593 0.530117 0.083333 O\n0.457686 0.572526 0.415095 O\n0.527407 0.469883 0.583333 O\n0.542314 0.427474 0.251572 O\n0.542314 0.427474 0.915095 O\n0.479311 0.771329 0.657610 O\n0.491366 0.758510 0.182579 O\n0.473541 0.776429 0.319805 O\n0.479311 0.771329 0.509056 O\n0.473541 0.776429 0.846862 O\n0.491366 0.758510 0.984088 O\n0.751355 0.271784 0.485464 O\n0.750442 0.271482 0.347462 O\n0.751355 0.271784 0.681203 O\n0.748783 0.268610 0.154151 O\n0.748783 0.268610 0.012515 O\n0.750442 0.271482 0.819205 O\n0.531279 0.928993 0.415375 O\n0.552138 0.928150 0.083333 O\n0.531279 0.928993 0.751292 O\n0.968611 0.066875 0.250654 O\n0.980906 0.073772 0.583333 O\n0.968611 0.066875 0.916013 O\n0.750407 0.709075 0.507021 O\n0.749980 0.724807 0.847599 O\n0.748812 0.736931 0.180732 O\n0.749980 0.724807 0.319068 O\n0.750407 0.709075 0.659645 O\n0.748812 0.736931 0.985935 O\n0.956190 0.575327 0.083333 O\n0.957061 0.573969 0.415622 O\n0.957061 0.573969 0.751045 O\n0.977200 0.772007 0.180400 O\n0.976773 0.771730 0.320361 O\n0.004520 0.744952 0.505655 O\n0.976773 0.771730 0.846306 O\n0.004520 0.744952 0.661011 O\n0.977200 0.772007 0.986267 O\n",
"nsites": 118,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.264257923914676,
"density_atomic": 0.0805491558748444,
"volume": 1464.9439676729319,
"volume_molar": 7.476354897321428,
"formula_full": "La22 Mn24 O72",
"formula_reduced": "La11Mn12O36",
"formula_anonymous": "A11B12C36",
"energy": -1028.13369741,
"energy_per_atom": -8.712997435677966,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -938.63769741,
"band_gap": 0.0060000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 89.9999992,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.666000Z",
"spacegroup": 11
}
]
}