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{
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{
"id": "mp-27166",
"created_at": "2022-09-04T14:39:46.978239Z",
"structure_string": "Hf6 Ni14\n1.0\n6.503860 0.000000 0.000000\n-2.527976 6.066964 0.000000\n-1.916615 -2.623495 6.886440\nHf Ni\n6 14\ndirect\n0.500383 0.727337 0.868803 Hf\n0.499617 0.272663 0.131197 Hf\n0.900886 0.544695 0.778059 Hf\n0.099114 0.455305 0.221941 Hf\n0.842256 0.974328 0.624703 Hf\n0.157744 0.025672 0.375297 Hf\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.771227 0.063318 0.215055 Ni\n0.228773 0.936682 0.784945 Ni\n0.617475 0.176010 0.456741 Ni\n0.382525 0.823990 0.543259 Ni\n0.445325 0.300070 0.734808 Ni\n0.554675 0.699930 0.265192 Ni\n0.180757 0.359366 0.906038 Ni\n0.819243 0.640634 0.093962 Ni\n0.106402 0.383572 0.559445 Ni\n0.893598 0.616428 0.440555 Ni\n0.278313 0.827097 0.107457 Ni\n0.721687 0.172903 0.892543 Ni\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Hf",
"Ni"
],
"chemical_system": "Hf-Ni",
"density": 11.56595466757286,
"density_atomic": 0.07360251010909051,
"volume": 271.7298631576131,
"volume_molar": 8.181977423153421,
"formula_full": "Hf6 Ni14",
"formula_reduced": "Hf3Ni7",
"formula_anonymous": "A3B7",
"energy": -150.70376314,
"energy_per_atom": -7.535188157,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.70376314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002674,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.289000Z",
"spacegroup": 2
},
{
"id": "mp-768442",
"created_at": "2022-09-04T14:39:46.681778Z",
"structure_string": "Li4 Mn4 B8 O20\n1.0\n9.305121 0.000000 0.000000\n0.000000 6.053043 0.000000\n0.000000 1.718926 6.675038\nLi Mn B O\n4 4 8 20\ndirect\n0.437953 0.665867 0.788444 Li\n0.062047 0.165867 0.788444 Li\n0.937953 0.834133 0.211556 Li\n0.562047 0.334133 0.211556 Li\n0.825189 0.778871 0.759221 Mn\n0.674811 0.278871 0.759221 Mn\n0.325189 0.721129 0.240779 Mn\n0.174811 0.221129 0.240779 Mn\n0.121012 0.679589 0.907706 B\n0.378988 0.179589 0.907706 B\n0.089133 0.737223 0.543240 B\n0.589133 0.762777 0.456760 B\n0.410867 0.237223 0.543240 B\n0.910867 0.262777 0.456760 B\n0.621012 0.820411 0.092294 B\n0.878988 0.320411 0.092294 B\n0.709791 0.914091 0.936348 O\n0.994918 0.788361 0.930083 O\n0.790209 0.414091 0.936348 O\n0.505082 0.288361 0.930083 O\n0.169712 0.662037 0.719250 O\n0.653747 0.686339 0.639069 O\n0.330288 0.162037 0.719250 O\n0.942324 0.742877 0.540445 O\n0.846253 0.186339 0.639069 O\n0.442324 0.757123 0.459555 O\n0.557676 0.242877 0.540445 O\n0.153747 0.813661 0.360931 O\n0.057676 0.257123 0.459555 O\n0.669712 0.837963 0.280750 O\n0.346253 0.313661 0.360931 O\n0.830288 0.337963 0.280750 O\n0.494918 0.711639 0.069917 O\n0.209791 0.585909 0.063652 O\n0.005082 0.211639 0.069917 O\n0.290209 0.085909 0.063652 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.8884983674289524,
"density_atomic": 0.09575312893636621,
"volume": 375.9668263574362,
"volume_molar": 6.289236526152664,
"formula_full": "Li4 Mn4 B8 O20",
"formula_reduced": "LiMnB2O5",
"formula_anonymous": "ABC2D5",
"energy": -288.23909093,
"energy_per_atom": -8.006641414722221,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -267.82709093,
"band_gap": 1.2317999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0011577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.703000Z",
"spacegroup": 14
}
]
}