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{
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{
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"structure_string": "Ho1 Pt3\n1.0\n4.112237 0.000000 0.000000\n0.000000 4.112237 0.000000\n0.000000 0.000000 4.112237\nHo Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Ho\n0.000000 0.500000 0.500000 Pt\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n",
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{
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"structure_string": "Al1 Cr1 Fe2\n1.0\n2.822781 0.000000 0.000000\n0.000000 2.822781 0.000000\n0.000000 0.000000 5.725798\nAl Cr Fe\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.241164 Fe\n0.500000 0.500000 0.758836 Fe\n",
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{
"id": "mp-758473",
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"structure_string": "Li8 Co4 Si4 O16\n1.0\n5.032430 0.000000 0.000000\n0.000000 6.340912 0.000000\n0.000000 0.142252 10.811580\nLi Co Si O\n8 4 4 16\ndirect\n0.314131 0.000082 0.086502 Li\n0.185869 0.000082 0.586502 Li\n0.812960 0.768242 0.169467 Li\n0.687040 0.768242 0.669467 Li\n0.312960 0.231758 0.330533 Li\n0.187040 0.231758 0.830533 Li\n0.814131 0.999918 0.413498 Li\n0.685869 0.999918 0.913498 Li\n0.803338 0.493339 0.404827 Co\n0.696662 0.493339 0.904827 Co\n0.303338 0.506661 0.095173 Co\n0.196662 0.506661 0.595173 Co\n0.315752 0.758354 0.338320 Si\n0.184248 0.758354 0.838320 Si\n0.815752 0.241646 0.161680 Si\n0.684248 0.241646 0.661680 Si\n0.206619 0.965926 0.407752 O\n0.293381 0.965926 0.907752 O\n0.645268 0.749989 0.337945 O\n0.854732 0.749989 0.837945 O\n0.206842 0.751422 0.193164 O\n0.293158 0.751422 0.693164 O\n0.210702 0.533551 0.408881 O\n0.289298 0.533551 0.908881 O\n0.710702 0.466449 0.091119 O\n0.789298 0.466449 0.591119 O\n0.706842 0.248578 0.306836 O\n0.793158 0.248578 0.806836 O\n0.145268 0.250011 0.162055 O\n0.354732 0.250011 0.662055 O\n0.706619 0.034074 0.092248 O\n0.793381 0.034074 0.592248 O\n",
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{
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"created_at": "2022-09-04T14:48:04.840967Z",
"structure_string": "V4 Ga1 S8\n1.0\n0.000000 4.864778 4.864778\n4.864778 0.000000 4.864778\n4.864778 4.864778 0.000000\nV Ga S\n4 1 8\ndirect\n0.605919 0.605919 0.182244 V\n0.605919 0.182244 0.605919 V\n0.182244 0.605919 0.605919 V\n0.605919 0.605919 0.605919 V\n0.000000 0.000000 0.000000 Ga\n0.863352 0.863352 0.409944 S\n0.863352 0.409944 0.863352 S\n0.409944 0.863352 0.863352 S\n0.863352 0.863352 0.863352 S\n0.371122 0.371122 0.886633 S\n0.371122 0.371122 0.371122 S\n0.886633 0.371122 0.371122 S\n0.371122 0.886633 0.371122 S\n",
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{
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{
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"structure_string": "Ba2 Al1 Tl1 Fe2 O7\n1.0\n4.032026 0.090329 0.167158\n0.094164 4.098233 0.174240\n0.654495 0.689838 11.990000\nBa Al Tl Fe O\n2 1 1 2 7\ndirect\n0.437193 0.443143 0.215994 Ba\n0.564937 0.577300 0.784270 Ba\n0.501644 0.508658 0.499967 Al\n0.005837 0.073282 0.999147 Tl\n0.919844 0.923207 0.378312 Fe\n0.084236 0.092948 0.624883 Fe\n0.953056 0.940137 0.180058 O\n0.854094 0.404281 0.396339 O\n0.405294 0.857100 0.395835 O\n0.598671 0.164473 0.605700 O\n0.487717 0.367547 0.998382 O\n0.147819 0.612697 0.603668 O\n0.039652 0.035228 0.817448 O\n",
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{
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"id": "mp-542469",
"created_at": "2022-09-04T14:48:10.737832Z",
"structure_string": "Gd8 Si8 O28\n1.0\n6.724393 0.000000 0.000000\n-0.178150 6.772226 0.000000\n-0.186173 -0.943325 12.241375\nGd Si O\n8 8 28\ndirect\n0.054067 0.329544 0.116090 Gd\n0.945933 0.670456 0.883910 Gd\n0.116668 0.090673 0.358032 Gd\n0.883332 0.909327 0.641968 Gd\n0.632692 0.774149 0.368694 Gd\n0.367308 0.225851 0.631306 Gd\n0.333188 0.827671 0.106011 Gd\n0.666812 0.172329 0.893989 Gd\n0.847005 0.850989 0.116456 Si\n0.152995 0.149011 0.883544 Si\n0.513153 0.332926 0.175863 Si\n0.486847 0.667074 0.824137 Si\n0.623292 0.270737 0.404724 Si\n0.376708 0.729263 0.595276 Si\n0.853262 0.372320 0.616884 Si\n0.146738 0.627680 0.383116 Si\n0.359845 0.490119 0.128438 O\n0.640155 0.509881 0.871562 O\n0.379151 0.139928 0.208305 O\n0.620849 0.860072 0.791695 O\n0.699487 0.293444 0.095065 O\n0.300513 0.706556 0.904935 O\n0.600279 0.423224 0.304698 O\n0.399721 0.576776 0.695302 O\n0.415276 0.172978 0.444911 O\n0.584724 0.827022 0.555089 O\n0.771921 0.092009 0.376744 O\n0.228079 0.907991 0.623256 O\n0.711124 0.421998 0.508674 O\n0.288876 0.578002 0.491326 O\n0.712100 0.219616 0.684503 O\n0.287900 0.780384 0.315497 O\n0.034964 0.229725 0.572916 O\n0.965036 0.770275 0.427084 O\n0.922463 0.578784 0.684738 O\n0.077537 0.421216 0.315262 O\n0.761258 0.911230 0.998905 O\n0.238742 0.088770 0.001095 O\n0.658559 0.787598 0.188409 O\n0.341441 0.212402 0.811591 O\n0.002327 0.669473 0.080916 O\n0.997673 0.330527 0.919084 O\n0.998775 0.013735 0.183345 O\n0.001225 0.986265 0.816655 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Gd",
"Si",
"O"
],
"chemical_system": "Gd-O-Si",
"density": 5.750979023174725,
"density_atomic": 0.07892924418474069,
"volume": 557.4613117669569,
"volume_molar": 7.629796562988316,
"formula_full": "Gd8 Si8 O28",
"formula_reduced": "Gd2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -453.77585802,
"energy_per_atom": -10.313087682272727,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -434.53985802,
"band_gap": 2.7198,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.9995381,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:26.639000Z",
"spacegroup": 2
}
]
}