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{
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{
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{
"id": "mp-1372169",
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"structure_string": "Al2 Fe3 Bi3 O12\n1.0\n5.360315 0.000000 0.000000\n-2.640758 4.914143 0.000000\n-0.026033 -3.161815 8.980776\nAl Fe Bi O\n2 3 3 12\ndirect\n0.459786 0.444523 0.492805 Al\n0.921744 0.233890 0.633038 Al\n0.428663 0.684555 0.153999 Fe\n0.672376 0.466883 0.874559 Fe\n0.159369 0.913171 0.404858 Fe\n0.775117 0.264154 0.257062 Bi\n0.273555 0.788266 0.755579 Bi\n0.023365 0.031277 0.000911 Bi\n0.393955 0.332882 0.291028 O\n0.908733 0.900282 0.775108 O\n0.051666 0.188278 0.483240 O\n0.532417 0.642861 0.978419 O\n0.026073 0.590236 0.058724 O\n0.516576 0.102671 0.562727 O\n0.383715 0.754010 0.356706 O\n0.897778 0.348605 0.801108 O\n0.854361 0.895969 0.231575 O\n0.368787 0.450667 0.686718 O\n0.497770 0.105983 0.021382 O\n0.892193 0.590838 0.526453 O\n",
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{
"id": "mp-1265576",
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"structure_string": "Al2 Fe3 F15\n1.0\n3.109851 4.193473 0.000000\n-3.109851 4.193473 0.000000\n0.000000 3.343332 10.227792\nAl Fe F\n2 3 15\ndirect\n0.656990 0.656990 0.840692 Al\n0.343010 0.343010 0.159308 Al\n0.000000 0.000000 0.000000 Fe\n0.372220 0.372220 0.634369 Fe\n0.627780 0.627780 0.365631 Fe\n0.933814 0.343076 0.862031 F\n0.302489 0.697511 0.500000 F\n0.656924 0.066186 0.137969 F\n0.343076 0.933814 0.862031 F\n0.697511 0.302489 0.500000 F\n0.066186 0.656924 0.137969 F\n0.476172 0.476172 0.766541 F\n0.832248 0.832248 0.379252 F\n0.175446 0.175446 0.078695 F\n0.824554 0.824554 0.921305 F\n0.167752 0.167752 0.620748 F\n0.523828 0.523828 0.233459 F\n0.500000 0.500000 0.000000 F\n0.800449 0.800449 0.687786 F\n0.199551 0.199551 0.312214 F\n",
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{
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"structure_string": "Al2 Fe4\n1.0\n0.000000 3.351315 3.351315\n3.351315 0.000000 3.351315\n3.351315 3.351315 0.000000\nAl Fe\n2 4\ndirect\n0.750000 0.750000 0.750000 Al\n0.500000 0.500000 0.500000 Al\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.125000 0.125000 Fe\n",
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{
"id": "mp-1246890",
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"structure_string": "Al2 Fe4 N6\n1.0\n5.333550 0.062001 0.000000\n-2.613531 4.526256 0.000000\n0.000000 0.000000 4.964757\nAl Fe N\n2 4 6\ndirect\n0.000000 0.667834 0.500074 Al\n0.000000 0.332166 0.000074 Al\n0.351429 0.344742 0.488654 Fe\n0.648571 0.993314 0.488654 Fe\n0.648571 0.655258 0.988654 Fe\n0.351429 0.006686 0.988654 Fe\n0.327267 0.325470 0.857807 N\n0.672733 0.998203 0.857807 N\n0.672733 0.674530 0.357807 N\n0.327267 0.001797 0.357807 N\n0.000000 0.672577 0.879002 N\n0.000000 0.327423 0.379002 N\n",
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{
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{
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"updated_at": "2021-11-28T01:38:25.361000Z",
"spacegroup": 74
},
{
"id": "mp-1045438",
"created_at": "2022-09-04T14:47:07.996347Z",
"structure_string": "Al2 Fe4 S8\n1.0\n-3.473729 3.507506 4.789861\n3.473729 -3.507506 4.789861\n3.473729 3.507506 -4.789861\nAl Fe S\n2 4 8\ndirect\n0.500000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.284836 0.752489 0.532348 S\n0.260162 0.766977 0.006815 S\n0.720141 0.752489 0.967652 S\n0.739838 0.746653 0.506815 S\n0.279859 0.247511 0.032348 S\n0.739838 0.233023 0.993185 S\n0.260162 0.253347 0.493185 S\n0.715164 0.247511 0.467652 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Al",
"Fe",
"S"
],
"chemical_system": "Al-Fe-S",
"density": 3.7975344653623595,
"density_atomic": 0.05997230995425967,
"volume": 233.44106656351357,
"volume_molar": 10.041535442928629,
"formula_full": "Al2 Fe4 S8",
"formula_reduced": "Al(FeS2)2",
"formula_anonymous": "AB2C4",
"energy": -85.1290731,
"energy_per_atom": -6.0806480785714285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.1050731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0082263,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.064000Z",
"spacegroup": 74
}
]
}