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"id": "mp-1218343",
"created_at": "2022-09-04T14:45:43.435450Z",
"structure_string": "Sr2 Nd20 Se24 Cl16 O72\n1.0\n7.954619 9.080583 0.000000\n-7.954619 9.080583 0.000000\n0.000000 0.019996 16.032214\nSr Nd Se Cl O\n2 20 24 16 72\ndirect\n0.450571 0.187424 0.869564 Sr\n0.187424 0.450571 0.369564 Sr\n0.250350 0.750523 0.749922 Nd\n0.750523 0.250350 0.249922 Nd\n0.747559 0.250777 0.986591 Nd\n0.250777 0.747559 0.486591 Nd\n0.250503 0.749250 0.013094 Nd\n0.749250 0.250503 0.513094 Nd\n0.512550 0.485696 0.751312 Nd\n0.485696 0.512550 0.251312 Nd\n0.012878 0.986626 0.250094 Nd\n0.986626 0.012878 0.750094 Nd\n0.498763 0.497831 0.999462 Nd\n0.497831 0.498763 0.499462 Nd\n0.000475 0.999778 0.499993 Nd\n0.999778 0.000475 0.999993 Nd\n0.305345 0.045696 0.370048 Nd\n0.045696 0.305345 0.870048 Nd\n0.543956 0.805477 0.129397 Nd\n0.805477 0.543956 0.629397 Nd\n0.693743 0.957038 0.631310 Nd\n0.957038 0.693743 0.131310 Nd\n0.497378 0.753476 0.899109 Se\n0.753476 0.497378 0.399109 Se\n0.746198 0.003092 0.399415 Se\n0.003092 0.746198 0.899415 Se\n0.504234 0.248366 0.101794 Se\n0.248366 0.504234 0.601794 Se\n0.253275 0.997230 0.600468 Se\n0.997230 0.253275 0.100468 Se\n0.752994 0.472924 0.860026 Se\n0.472924 0.752994 0.360026 Se\n0.026987 0.750369 0.361169 Se\n0.750369 0.026987 0.861169 Se\n0.250080 0.527605 0.138331 Se\n0.527605 0.250080 0.638331 Se\n0.972762 0.251805 0.640046 Se\n0.251805 0.972762 0.140046 Se\n0.222868 0.021952 0.872319 Se\n0.021952 0.222868 0.372319 Se\n0.479502 0.277069 0.372184 Se\n0.277069 0.479502 0.872184 Se\n0.776956 0.978111 0.127683 Se\n0.978111 0.776956 0.627683 Se\n0.522325 0.723087 0.627617 Se\n0.723087 0.522325 0.127617 Se\n0.239378 0.254492 0.764661 Cl\n0.254492 0.239378 0.264661 Cl\n0.749210 0.751322 0.232430 Cl\n0.751322 0.749210 0.732430 Cl\n0.238759 0.253815 0.981807 Cl\n0.253815 0.238759 0.481807 Cl\n0.750645 0.749891 0.021580 Cl\n0.749891 0.750645 0.521580 Cl\n0.505079 0.988839 0.742170 Cl\n0.988839 0.505079 0.242170 Cl\n0.500320 0.998877 0.250372 Cl\n0.998877 0.500320 0.750372 Cl\n0.505687 0.990016 0.007967 Cl\n0.990016 0.505687 0.507967 Cl\n0.500524 0.999415 0.499366 Cl\n0.999415 0.500524 0.999366 Cl\n0.635874 0.409535 0.887192 O\n0.409535 0.635874 0.387192 O\n0.087938 0.870387 0.386883 O\n0.870387 0.087938 0.886883 O\n0.366352 0.592705 0.108735 O\n0.592705 0.366352 0.608735 O\n0.909840 0.134113 0.612524 O\n0.134113 0.909840 0.112524 O\n0.531562 0.613620 0.872121 O\n0.613620 0.531562 0.372121 O\n0.885906 0.969419 0.371872 O\n0.969419 0.885906 0.871872 O\n0.468807 0.387878 0.130306 O\n0.387878 0.468807 0.630306 O\n0.113094 0.030860 0.628024 O\n0.030860 0.113094 0.128024 O\n0.357584 0.784779 0.875150 O\n0.784779 0.357584 0.375150 O\n0.715531 0.142639 0.375112 O\n0.142639 0.715531 0.875112 O\n0.643717 0.214564 0.126512 O\n0.214564 0.643717 0.626513 O\n0.284213 0.857657 0.624823 O\n0.857657 0.284213 0.124823 O\n0.198487 0.942111 0.958814 O\n0.942111 0.198487 0.458814 O\n0.560080 0.299295 0.458828 O\n0.299295 0.560080 0.958828 O\n0.801829 0.058092 0.041193 O\n0.058092 0.801829 0.541193 O\n0.442636 0.698405 0.541123 O\n0.698405 0.442636 0.041123 O\n0.846418 0.353183 0.878257 O\n0.353183 0.846418 0.378257 O\n0.145935 0.659340 0.378773 O\n0.659340 0.145935 0.878773 O\n0.154771 0.647563 0.120991 O\n0.647563 0.154771 0.620991 O\n0.852580 0.344820 0.622517 O\n0.344820 0.852580 0.122517 O\n0.471957 0.722734 0.004572 O\n0.722734 0.471957 0.504572 O\n0.777312 0.027779 0.504857 O\n0.027779 0.777312 0.004857 O\n0.531432 0.281338 0.997682 O\n0.281338 0.531432 0.497682 O\n0.222219 0.971367 0.495152 O\n0.971367 0.222219 0.995152 O\n0.721684 0.479276 0.754007 O\n0.479276 0.721684 0.254007 O\n0.020447 0.780251 0.254120 O\n0.780251 0.020447 0.754120 O\n0.280964 0.522600 0.242859 O\n0.522600 0.280964 0.742859 O\n0.977863 0.221033 0.746060 O\n0.221033 0.977863 0.246060 O\n0.194048 0.945087 0.786749 O\n0.945087 0.194048 0.286749 O\n0.556796 0.304089 0.285830 O\n0.304089 0.556796 0.785830 O\n0.806251 0.054642 0.213436 O\n0.054642 0.806251 0.713436 O\n0.445018 0.694077 0.713124 O\n0.694077 0.445018 0.213124 O\n0.088948 0.099250 0.874477 O\n0.099250 0.088948 0.374477 O\n0.405514 0.411418 0.375148 O\n0.411418 0.405514 0.875148 O\n0.910826 0.900143 0.125359 O\n0.900143 0.910826 0.625359 O\n0.600366 0.589430 0.625514 O\n0.589430 0.600366 0.125514 O\n",
"nsites": 134,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Nd-O-Se-Sr",
"density": 4.785197006060841,
"density_atomic": 0.057855970878155805,
"volume": 2316.0962985514993,
"volume_molar": 10.408849196710532,
"formula_full": "Sr2 Nd20 Se24 Cl16 O72",
"formula_reduced": "SrNd10Se12(Cl2O9)4",
"formula_anonymous": "AB8C10D12E36",
"energy": -891.8920716,
"energy_per_atom": -6.655910982089552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -832.6040716,
"band_gap": 3.833,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.1823093,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.914000Z",
"spacegroup": 9
}
]
}