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{
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{
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{
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{
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{
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{
"id": "mp-1207628",
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"structure_string": "Y4 Ge8 Pd4\n1.0\n-4.346843 0.000000 0.000000\n0.000000 -8.830244 0.000000\n2.173421 4.415122 8.185289\nY Ge Pd\n4 8 4\ndirect\n0.202823 0.202823 0.405646 Y\n0.797177 0.797177 0.594354 Y\n0.000000 0.761388 0.000000 Y\n0.000000 0.238612 0.000000 Y\n0.574318 0.074318 0.148636 Ge\n0.425682 0.925682 0.851364 Ge\n0.198133 0.848956 0.396266 Ge\n0.801867 0.151044 0.603734 Ge\n0.198133 0.547310 0.396266 Ge\n0.801867 0.452690 0.603734 Ge\n0.425377 0.425377 0.850753 Ge\n0.574623 0.574623 0.149247 Ge\n0.352601 0.102489 0.705201 Pd\n0.647399 0.897511 0.294799 Pd\n0.352601 0.602712 0.705201 Pd\n0.647399 0.397288 0.294799 Pd\n",
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{
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{
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"structure_string": "Lu8 Fe56 B4\n1.0\n8.700447 0.000000 0.000000\n0.000000 8.700447 0.000000\n0.000000 0.000000 11.774818\nLu Fe B\n8 56 4\ndirect\n0.856540 0.143460 0.000000 Lu\n0.356540 0.356540 0.500000 Lu\n0.643460 0.643460 0.500000 Lu\n0.143460 0.856540 0.000000 Lu\n0.734000 0.734000 0.000000 Lu\n0.766000 0.234000 0.500000 Lu\n0.234000 0.766000 0.500000 Lu\n0.266000 0.266000 0.000000 Lu\n0.357985 0.037281 0.173795 Fe\n0.642015 0.962719 0.173795 Fe\n0.037281 0.357985 0.826205 Fe\n0.537281 0.142015 0.673795 Fe\n0.462719 0.857985 0.673795 Fe\n0.142015 0.537281 0.326205 Fe\n0.857985 0.462719 0.326205 Fe\n0.962719 0.642015 0.826205 Fe\n0.642015 0.962719 0.826205 Fe\n0.357985 0.037281 0.826205 Fe\n0.962719 0.642015 0.173795 Fe\n0.462719 0.857985 0.326205 Fe\n0.537281 0.142015 0.326205 Fe\n0.857985 0.462719 0.673795 Fe\n0.142015 0.537281 0.673795 Fe\n0.037281 0.357985 0.173795 Fe\n0.565646 0.224270 0.125596 Fe\n0.434354 0.775730 0.125596 Fe\n0.224270 0.565646 0.874404 Fe\n0.724270 0.934354 0.625596 Fe\n0.275730 0.065646 0.625596 Fe\n0.934354 0.724270 0.374404 Fe\n0.065646 0.275730 0.374404 Fe\n0.775730 0.434354 0.874404 Fe\n0.434354 0.775730 0.874404 Fe\n0.565646 0.224270 0.874404 Fe\n0.775730 0.434354 0.125596 Fe\n0.275730 0.065646 0.374404 Fe\n0.724270 0.934354 0.374404 Fe\n0.065646 0.275730 0.625596 Fe\n0.934354 0.724270 0.625596 Fe\n0.224270 0.565646 0.125596 Fe\n0.683215 0.683215 0.754012 Fe\n0.316785 0.316785 0.754012 Fe\n0.683215 0.683215 0.245988 Fe\n0.183215 0.816785 0.254012 Fe\n0.816785 0.183215 0.254012 Fe\n0.816785 0.183215 0.745988 Fe\n0.183215 0.816785 0.745988 Fe\n0.316785 0.316785 0.245988 Fe\n0.903130 0.903130 0.801916 Fe\n0.096870 0.096870 0.801916 Fe\n0.903130 0.903130 0.198084 Fe\n0.403130 0.596870 0.301916 Fe\n0.596870 0.403130 0.301916 Fe\n0.596870 0.403130 0.698084 Fe\n0.403130 0.596870 0.698084 Fe\n0.096870 0.096870 0.198084 Fe\n0.000000 0.000000 0.383831 Fe\n0.500000 0.500000 0.883831 Fe\n0.500000 0.500000 0.116169 Fe\n0.000000 0.000000 0.616169 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.625402 0.374598 0.000000 B\n0.125402 0.125402 0.500000 B\n0.874598 0.874598 0.500000 B\n0.374598 0.625402 0.000000 B\n",
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"structure_string": "Hf2 Al3 Ni1\n1.0\n4.384310 -2.621717 0.000000\n4.384310 2.621717 0.000000\n2.816584 0.000000 4.261740\nHf Al Ni\n2 3 1\ndirect\n0.626458 0.626458 0.626458 Hf\n0.373542 0.373542 0.373542 Hf\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Hf",
"Al",
"Ni"
],
"chemical_system": "Al-Hf-Ni",
"density": 8.417198268384306,
"density_atomic": 0.06124170027891578,
"volume": 97.97245949531013,
"volume_molar": 9.833399028069271,
"formula_full": "Hf2 Al3 Ni1",
"formula_reduced": "Hf2Al3Ni",
"formula_anonymous": "AB2C3",
"energy": -40.13730167,
"energy_per_atom": -6.689550278333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.13730167,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.627000Z",
"spacegroup": 166
},
{
"id": "mp-756955",
"created_at": "2022-09-04T14:46:10.813103Z",
"structure_string": "Li6 Fe6 O16\n1.0\n2.930665 -5.076060 0.000000\n2.930665 5.076060 0.000000\n0.000000 0.000000 9.906651\nLi Fe O\n6 6 16\ndirect\n0.333333 0.666667 0.499565 Li\n0.333333 0.666667 0.888112 Li\n0.000000 0.000000 0.000707 Li\n0.000000 0.000000 0.500707 Li\n0.666667 0.333333 0.999565 Li\n0.666667 0.333333 0.388112 Li\n0.168564 0.831436 0.215218 Fe\n0.168564 0.337127 0.215218 Fe\n0.662873 0.831436 0.215218 Fe\n0.337127 0.168564 0.715218 Fe\n0.831436 0.662873 0.715218 Fe\n0.831436 0.168564 0.715218 Fe\n0.154105 0.845895 0.612758 O\n0.034236 0.517118 0.320639 O\n0.333333 0.666667 0.100080 O\n0.000000 0.000000 0.319914 O\n0.000000 0.000000 0.819914 O\n0.154105 0.308211 0.612758 O\n0.482882 0.965764 0.320639 O\n0.482882 0.517118 0.320639 O\n0.308211 0.154105 0.112758 O\n0.691789 0.845895 0.612758 O\n0.517118 0.482882 0.820639 O\n0.517118 0.034236 0.820639 O\n0.666667 0.333333 0.600080 O\n0.845895 0.691789 0.112758 O\n0.965764 0.482882 0.820639 O\n0.845895 0.154105 0.112758 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O",
"density": 3.5645239831471542,
"density_atomic": 0.09499664061200185,
"volume": 294.74726495183546,
"volume_molar": 6.339319707732027,
"formula_full": "Li6 Fe6 O16",
"formula_reduced": "Li3Fe3O8",
"formula_anonymous": "A3B3C8",
"energy": -185.24147997,
"energy_per_atom": -6.615767141785715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -160.71347997,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 22.030354,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:25.052000Z",
"spacegroup": 186
}
]
}