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{
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{
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{
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"density_atomic": 0.06200156787649618,
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"volume_molar": 9.712884635426937,
"formula_full": "Np4 V16 O48",
"formula_reduced": "NpV4O12",
"formula_anonymous": "AB4C12",
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"energy_uncorrected": -547.80817651,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:51.848000Z",
"spacegroup": 142
},
{
"id": "mp-1210008",
"created_at": "2022-09-04T14:40:23.689101Z",
"structure_string": "Pr8 Mo12 O48\n1.0\n10.738894 0.000000 0.000000\n0.000000 10.768471 0.000000\n0.000000 0.000000 11.071157\nPr Mo O\n8 12 48\ndirect\n0.007392 0.189031 0.474576 Pr\n0.992608 0.810969 0.474576 Pr\n0.507392 0.310969 0.474576 Pr\n0.492608 0.689031 0.474576 Pr\n0.310518 0.004998 0.999771 Pr\n0.689482 0.995002 0.999771 Pr\n0.810518 0.495002 0.999771 Pr\n0.189482 0.504998 0.999771 Pr\n0.496620 0.293107 0.094657 Mo\n0.503380 0.706893 0.094657 Mo\n0.996620 0.206893 0.094657 Mo\n0.003380 0.793107 0.094657 Mo\n0.293939 0.011468 0.380162 Mo\n0.706061 0.988532 0.380162 Mo\n0.793939 0.488532 0.380162 Mo\n0.206061 0.511468 0.380162 Mo\n0.257376 0.256689 0.737498 Mo\n0.742624 0.743311 0.737498 Mo\n0.757376 0.243311 0.737498 Mo\n0.242624 0.756689 0.737498 Mo\n0.006329 0.370001 0.048236 O\n0.993671 0.629999 0.048236 O\n0.506329 0.129999 0.048236 O\n0.493671 0.870001 0.048236 O\n0.307094 0.010950 0.220404 O\n0.692906 0.989050 0.220404 O\n0.807094 0.489050 0.220404 O\n0.192906 0.510950 0.220404 O\n0.183124 0.372160 0.829232 O\n0.816876 0.627840 0.829232 O\n0.683124 0.127840 0.829232 O\n0.316876 0.872160 0.829232 O\n0.115862 0.388019 0.443300 O\n0.884138 0.611981 0.443300 O\n0.615862 0.111981 0.443300 O\n0.384138 0.888019 0.443300 O\n0.342328 0.161598 0.430964 O\n0.657672 0.838402 0.430964 O\n0.842328 0.338402 0.430964 O\n0.157672 0.661598 0.430964 O\n0.373923 0.328460 0.645205 O\n0.626077 0.671540 0.645205 O\n0.873923 0.171540 0.645205 O\n0.126077 0.828460 0.645205 O\n0.369363 0.493984 0.425429 O\n0.630637 0.506016 0.425429 O\n0.869363 0.006016 0.425429 O\n0.130637 0.993984 0.425429 O\n0.114079 0.117888 0.019732 O\n0.885921 0.882112 0.019732 O\n0.614079 0.382112 0.019732 O\n0.385921 0.617888 0.019732 O\n0.146402 0.181532 0.641059 O\n0.853598 0.818468 0.641059 O\n0.646402 0.318468 0.641059 O\n0.353598 0.681532 0.641059 O\n0.329292 0.144417 0.834242 O\n0.670708 0.855583 0.834242 O\n0.829292 0.355583 0.834242 O\n0.170708 0.644417 0.834242 O\n0.343387 0.344286 0.056635 O\n0.656613 0.655714 0.056635 O\n0.843387 0.155714 0.056635 O\n0.156613 0.844286 0.056635 O\n0.020075 0.194779 0.253236 O\n0.979924 0.805221 0.253236 O\n0.520076 0.305221 0.253236 O\n0.479925 0.694779 0.253236 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
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"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 3.9513494504719606,
"density_atomic": 0.05311318004752434,
"volume": 1280.2848547037722,
"volume_molar": 11.338317070473918,
"formula_full": "Pr8 Mo12 O48",
"formula_reduced": "Pr2(MoO4)3",
"formula_anonymous": "A2B3C12",
"energy": -584.66237028,
"energy_per_atom": -8.597976033529411,
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -513.26237028,
"band_gap": 3.7771,
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"is_magnetic": false,
"total_magnetization": 0.000114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.433000Z",
"spacegroup": 32
}
]
}