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{
"id": "mp-559034",
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"formula_full": "H36 Pb2 C12 S8 N4 O18",
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},
{
"id": "mp-667342",
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"structure_string": "Bi12 Pb1 O20\n1.0\n-5.214889 5.214889 5.214889\n5.214889 -5.214889 5.214889\n5.214889 5.214889 -5.214889\nBi Pb O\n12 1 20\ndirect\n0.835352 0.333254 0.141197 Bi\n0.807943 0.666746 0.502098 Bi\n0.192057 0.694155 0.858803 Bi\n0.502098 0.807943 0.666746 Bi\n0.858803 0.192057 0.694155 Bi\n0.666746 0.502098 0.807943 Bi\n0.333254 0.141197 0.835352 Bi\n0.694155 0.858803 0.192057 Bi\n0.305845 0.497902 0.164648 Bi\n0.141197 0.835352 0.333254 Bi\n0.164648 0.305845 0.497902 Bi\n0.497902 0.164648 0.305845 Bi\n0.000000 0.000000 0.000000 Pb\n0.378646 0.264156 0.623360 O\n0.359205 0.735844 0.114491 O\n0.000000 0.000000 0.766405 O\n0.766405 0.000000 0.000000 O\n0.755286 0.376640 0.640795 O\n0.623360 0.378646 0.264156 O\n0.376640 0.640795 0.755286 O\n0.621354 0.244714 0.885509 O\n0.364862 0.000000 0.000000 O\n0.114491 0.359205 0.735844 O\n0.885509 0.621354 0.244714 O\n0.264156 0.623360 0.378646 O\n0.000000 0.364862 0.000000 O\n0.000000 0.766405 0.000000 O\n0.244714 0.885509 0.621354 O\n0.233595 0.233595 0.233595 O\n0.000000 0.000000 0.364862 O\n0.635138 0.635138 0.635138 O\n0.640795 0.755286 0.376640 O\n0.735844 0.114491 0.359205 O\n",
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{
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"structure_string": "Mn4 Te8\n1.0\n6.693249 0.000000 0.000000\n0.000000 6.693249 0.000000\n0.000000 0.000000 6.693249\nMn Te\n4 8\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.365670 0.365670 0.365670 Te\n0.134330 0.634330 0.865670 Te\n0.865670 0.134330 0.634330 Te\n0.634330 0.865670 0.134330 Te\n0.634330 0.634330 0.634330 Te\n0.865670 0.365670 0.134330 Te\n0.134330 0.865670 0.365670 Te\n0.365670 0.134330 0.865670 Te\n",
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{
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"structure_string": "Pd2 Rh2 N20 O20\n1.0\n9.881917 0.000000 0.000000\n0.000000 8.025853 0.000000\n0.000000 3.540346 10.187730\nPd Rh N O\n2 2 20 20\ndirect\n0.250000 0.691747 0.231450 Pd\n0.750000 0.308253 0.768550 Pd\n0.750000 0.108902 0.343573 Rh\n0.250000 0.891098 0.656427 Rh\n0.750000 0.532562 0.228496 N\n0.250000 0.467438 0.771504 N\n0.602088 0.189423 0.466562 N\n0.102088 0.810577 0.533438 N\n0.397912 0.810577 0.533438 N\n0.897912 0.189423 0.466562 N\n0.603509 0.172556 0.181144 N\n0.103509 0.827444 0.818856 N\n0.396491 0.827444 0.818856 N\n0.896491 0.172556 0.181144 N\n0.250000 0.911027 0.095982 N\n0.750000 0.088973 0.904018 N\n0.044326 0.688344 0.245607 N\n0.544326 0.311656 0.754393 N\n0.955674 0.311656 0.754393 N\n0.455674 0.688344 0.245607 N\n0.250000 0.515929 0.150955 N\n0.750000 0.484071 0.849045 N\n0.750000 0.890451 0.406678 N\n0.250000 0.109549 0.593322 N\n0.750000 0.603751 0.111044 O\n0.250000 0.396249 0.888956 O\n0.750000 0.583884 0.322215 O\n0.250000 0.416116 0.677785 O\n0.523608 0.309399 0.415050 O\n0.023608 0.690601 0.584950 O\n0.476392 0.690601 0.584950 O\n0.976392 0.309399 0.415050 O\n0.609197 0.102135 0.584083 O\n0.109197 0.897865 0.415917 O\n0.390803 0.897865 0.415917 O\n0.890803 0.102135 0.584083 O\n0.539163 0.308875 0.160535 O\n0.039163 0.691125 0.839465 O\n0.460837 0.691125 0.839465 O\n0.960837 0.308875 0.160535 O\n0.598878 0.065242 0.123246 O\n0.098878 0.934758 0.876754 O\n0.401122 0.934758 0.876754 O\n0.901122 0.065242 0.123246 O\n",
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{
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{
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"structure_string": "Ba2 Te4 F20\n1.0\n2.476221 8.825635 0.000000\n-2.476221 8.825635 0.000000\n0.000000 4.018059 9.679446\nBa Te F\n2 4 20\ndirect\n0.957172 0.042828 0.250000 Ba\n0.042828 0.957172 0.750000 Ba\n0.602645 0.713870 0.431662 Te\n0.286130 0.397355 0.068338 Te\n0.397355 0.286130 0.568338 Te\n0.713870 0.602645 0.931662 Te\n0.448065 0.956915 0.255552 F\n0.043085 0.551935 0.244448 F\n0.551935 0.043085 0.744448 F\n0.956915 0.448065 0.755552 F\n0.811743 0.401795 0.344200 F\n0.598205 0.188257 0.155800 F\n0.507180 0.640582 0.122071 F\n0.359418 0.492820 0.377929 F\n0.492820 0.359418 0.877929 F\n0.640582 0.507180 0.622071 F\n0.057891 0.277676 0.037207 F\n0.722324 0.942109 0.462793 F\n0.942109 0.722324 0.962793 F\n0.277676 0.057891 0.537207 F\n0.821574 0.300735 0.947107 F\n0.699265 0.178426 0.552893 F\n0.178426 0.699265 0.052893 F\n0.300735 0.821574 0.447107 F\n0.401795 0.811743 0.844200 F\n0.188257 0.598205 0.655800 F\n",
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{
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -249.98737539,
"band_gap": 0.5307999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0602814,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:34.421000Z",
"spacegroup": 152
}
]
}