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{
"id": "mp-4324",
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{
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{
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"structure_string": "U10 Se20\n1.0\n10.679688 0.000000 0.000000\n0.000000 10.679688 0.000000\n0.000000 0.000000 6.573770\nU Se\n10 20\ndirect\n0.840436 0.154568 0.249958 U\n0.654568 0.659564 0.249958 U\n0.345432 0.340436 0.249958 U\n0.159564 0.845432 0.249958 U\n0.500000 0.000000 0.858007 U\n0.340436 0.654568 0.750042 U\n0.154568 0.159564 0.750042 U\n0.845432 0.840436 0.750042 U\n0.659564 0.345432 0.750042 U\n0.000000 0.500000 0.141993 U\n0.709465 0.087431 0.618617 Se\n0.587431 0.790535 0.618617 Se\n0.412569 0.209465 0.618617 Se\n0.290535 0.912569 0.618617 Se\n0.707897 0.913665 0.114667 Se\n0.586335 0.207897 0.114667 Se\n0.413665 0.792103 0.114667 Se\n0.292103 0.086335 0.114667 Se\n0.500000 0.500000 0.000000 Se\n0.000000 0.000000 0.000000 Se\n0.207897 0.413665 0.885333 Se\n0.086335 0.707897 0.885333 Se\n0.913665 0.292103 0.885333 Se\n0.792103 0.586335 0.885333 Se\n0.500000 0.500000 0.500000 Se\n0.000000 0.000000 0.500000 Se\n0.209465 0.587431 0.381383 Se\n0.087431 0.290535 0.381383 Se\n0.912569 0.709465 0.381383 Se\n0.790535 0.412569 0.381383 Se\n",
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{
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"created_at": "2022-09-04T14:41:25.665824Z",
"structure_string": "Y4 Mg2 S8\n1.0\n0.000000 5.592897 5.592897\n5.592897 0.000000 5.592897\n5.592897 5.592897 0.000000\nY Mg S\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Y\n0.625000 0.625000 0.125000 Y\n0.125000 0.625000 0.625000 Y\n0.625000 0.625000 0.625000 Y\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.379585 0.379585 0.379585 S\n0.861244 0.379585 0.379585 S\n0.379585 0.861244 0.379585 S\n0.379585 0.379585 0.861244 S\n0.870415 0.870415 0.388756 S\n0.870415 0.388756 0.870415 S\n0.388756 0.870415 0.870415 S\n0.870415 0.870415 0.870415 S\n",
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"density": 3.1357977510802617,
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"volume": 349.8971940109326,
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"formula_full": "Y4 Mg2 S8",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:35:19.406000Z",
"spacegroup": 227
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{
"id": "mp-866211",
"created_at": "2022-09-04T14:46:29.221470Z",
"structure_string": "Lu2 Cd1 In1\n1.0\n0.000000 3.683690 3.683690\n3.683690 0.000000 3.683690\n3.683690 3.683690 0.000000\nLu Cd In\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Cd\n0.000000 0.000000 0.000000 In\n",
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"density": 9.586682815837493,
"density_atomic": 0.04001112570168054,
"volume": 99.9721934799748,
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"formula_full": "Lu2 Cd1 In1",
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{
"id": "mp-623814",
"created_at": "2022-09-04T14:44:31.095639Z",
"structure_string": "Hf16 Fe2 Te12\n1.0\n3.738266 0.000000 0.000000\n0.000000 7.691725 0.000000\n0.000000 0.000000 26.076736\nHf Fe Te\n16 2 12\ndirect\n0.500000 0.739211 0.433886 Hf\n0.000000 0.260789 0.066114 Hf\n0.500000 0.073789 0.500000 Hf\n0.000000 0.057696 0.801538 Hf\n0.000000 0.260789 0.933886 Hf\n0.500000 0.942304 0.698462 Hf\n0.500000 0.943882 0.900606 Hf\n0.000000 0.056118 0.599394 Hf\n0.000000 0.056118 0.400606 Hf\n0.500000 0.942304 0.301538 Hf\n0.000000 0.459232 0.500000 Hf\n0.000000 0.926211 0.000000 Hf\n0.500000 0.540768 0.000000 Hf\n0.000000 0.057696 0.198462 Hf\n0.500000 0.943882 0.099394 Hf\n0.500000 0.739211 0.566114 Hf\n0.000000 0.816177 0.500000 Fe\n0.500000 0.183823 0.000000 Fe\n0.000000 0.699413 0.344134 Te\n0.000000 0.649329 0.082139 Te\n0.500000 0.350671 0.417861 Te\n0.000000 0.649329 0.917861 Te\n0.500000 0.300587 0.155866 Te\n0.500000 0.300587 0.844134 Te\n0.500000 0.775488 0.202505 Te\n0.000000 0.224512 0.702505 Te\n0.000000 0.224512 0.297495 Te\n0.500000 0.350671 0.582139 Te\n0.500000 0.775488 0.797495 Te\n0.000000 0.699413 0.655866 Te\n",
"nsites": 30,
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{
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{
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"structure_string": "Ce2 Mg2 S6\n1.0\n5.462824 3.851003 0.000000\n-5.462824 3.851003 0.000000\n0.000000 3.354531 5.940353\nCe Mg S\n2 2 6\ndirect\n0.804803 0.804803 0.262774 Ce\n0.195197 0.195197 0.737226 Ce\n0.326130 0.673870 0.000000 Mg\n0.673870 0.326130 0.000000 Mg\n0.247861 0.944140 0.176479 S\n0.752139 0.055860 0.823521 S\n0.055860 0.752139 0.823521 S\n0.944140 0.247861 0.176479 S\n0.555948 0.555948 0.715216 S\n0.444052 0.444052 0.284784 S\n",
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{
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{
"id": "mp-1094736",
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{
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"structure_string": "Na1 La1 Mg14\n1.0\n6.649497 0.054494 0.000000\n-3.277555 5.676891 0.000000\n0.000000 0.000000 10.544685\nNa La Mg\n1 1 14\ndirect\n0.169279 0.834639 0.125000 Na\n0.164758 0.332378 0.125000 La\n0.164752 0.332375 0.625000 Mg\n0.165587 0.832793 0.625000 Mg\n0.660640 0.324759 0.125000 Mg\n0.666870 0.333136 0.625000 Mg\n0.660640 0.835880 0.125000 Mg\n0.666870 0.833734 0.625000 Mg\n0.339229 0.168282 0.384979 Mg\n0.339229 0.168282 0.865021 Mg\n0.339229 0.670948 0.384979 Mg\n0.339229 0.670948 0.865021 Mg\n0.829745 0.164873 0.380866 Mg\n0.829745 0.164873 0.869134 Mg\n0.832098 0.666050 0.374728 Mg\n0.832098 0.666050 0.875272 Mg\n",
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{
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"structure_string": "Eu4 Cd4 Ge4\n1.0\n4.579884 0.000000 0.000000\n0.000000 7.597496 0.000000\n0.000000 0.000000 8.620325\nEu Cd Ge\n4 4 4\ndirect\n0.250000 0.018965 0.310928 Eu\n0.250000 0.518965 0.189072 Eu\n0.750000 0.981035 0.689072 Eu\n0.750000 0.481035 0.810928 Eu\n0.250000 0.149169 0.931073 Cd\n0.250000 0.649169 0.568927 Cd\n0.750000 0.850831 0.068927 Cd\n0.750000 0.350831 0.431073 Cd\n0.250000 0.262505 0.607644 Ge\n0.250000 0.762505 0.892356 Ge\n0.750000 0.737495 0.392356 Ge\n0.750000 0.237495 0.107644 Ge\n",
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.44876137,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:46.032000Z",
"spacegroup": 62
}
]
}