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"id": "mp-1222231",
"created_at": "2022-09-04T14:40:13.938968Z",
"structure_string": "Mg13 Nb2 H32\n1.0\n6.714528 0.000000 0.000000\n0.000000 6.714528 0.000000\n0.000000 0.000000 9.450813\nMg Nb H\n13 2 32\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.744563 0.255437 0.243692 Mg\n0.255437 0.744563 0.756308 Mg\n0.744563 0.744563 0.243692 Mg\n0.255437 0.255437 0.756308 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.255437 0.744563 0.243692 Mg\n0.744563 0.255437 0.756308 Mg\n0.744563 0.744563 0.756308 Mg\n0.255437 0.255437 0.243692 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.742452 0.000000 0.630443 H\n0.220292 0.500000 0.136967 H\n0.000000 0.257548 0.369557 H\n0.500000 0.779708 0.863033 H\n0.000000 0.742452 0.369557 H\n0.500000 0.220292 0.863033 H\n0.257548 0.000000 0.630443 H\n0.779708 0.500000 0.136967 H\n0.257548 0.000000 0.369557 H\n0.779708 0.500000 0.863033 H\n0.000000 0.742452 0.630443 H\n0.500000 0.220292 0.136967 H\n0.000000 0.257548 0.630443 H\n0.500000 0.779708 0.136967 H\n0.742452 0.000000 0.369557 H\n0.220292 0.500000 0.863033 H\n0.233138 0.000000 0.881199 H\n0.737879 0.500000 0.382707 H\n0.500000 0.262121 0.617293 H\n0.000000 0.766862 0.118801 H\n0.500000 0.737879 0.617293 H\n0.000000 0.233138 0.118801 H\n0.766862 0.000000 0.881199 H\n0.262121 0.500000 0.382707 H\n0.766862 0.000000 0.118801 H\n0.262121 0.500000 0.617293 H\n0.500000 0.737879 0.382707 H\n0.000000 0.233138 0.881199 H\n0.500000 0.262121 0.382707 H\n0.000000 0.766862 0.881199 H\n0.233138 0.000000 0.118801 H\n0.737879 0.500000 0.617293 H\n",
"nsites": 47,
"nelements": 3,
"elements": [
"Mg",
"Nb",
"H"
],
"chemical_system": "H-Mg-Nb",
"density": 2.0812109409249384,
"density_atomic": 0.11030563765002556,
"volume": 426.0888291958404,
"volume_molar": 5.459504054640316,
"formula_full": "Mg13 Nb2 H32",
"formula_reduced": "Mg13(NbH16)2",
"formula_anonymous": "A2B13C32",
"energy": -159.61867387,
"energy_per_atom": -3.3961419972340425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.89067387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.261361,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.536000Z",
"spacegroup": 123
},
{
"id": "mp-25831",
"created_at": "2022-09-04T14:40:14.012769Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.628585 0.000000 0.000000\n-1.320658 5.142043 0.000000\n-1.866401 -0.507547 7.360895\nLi Mn P O\n2 2 2 8\ndirect\n0.725961 0.717463 0.986749 Li\n0.274039 0.282537 0.013251 Li\n0.054393 0.238168 0.394344 Mn\n0.945607 0.761832 0.605656 Mn\n0.647014 0.193810 0.743201 P\n0.352986 0.806190 0.256799 P\n0.840470 0.377110 0.629455 O\n0.686820 0.914375 0.381140 O\n0.159530 0.622890 0.370545 O\n0.313180 0.085625 0.618860 O\n0.204982 0.038024 0.202503 O\n0.637761 0.343091 0.913642 O\n0.362239 0.656909 0.086358 O\n0.795018 0.961976 0.797497 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9733783348167586,
"density_atomic": 0.07991226959221231,
"volume": 175.19212095265456,
"volume_molar": 7.535940088713079,
"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -108.70829918,
"energy_per_atom": -7.764878512857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.87629918,
"band_gap": 3.2386000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9993677,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.921000Z",
"spacegroup": 2
}
]
}