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{
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{
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"structure_string": "Mn14 Pb2 O24\n1.0\n-0.001084 -7.687142 -0.001833\n-0.001630 -0.001648 -7.487845\n7.496065 0.000970 0.001266\nMn Pb O\n14 2 24\ndirect\n0.999994 0.500063 0.509081 Mn\n0.499732 0.999858 0.495423 Mn\n0.499869 0.500077 0.000069 Mn\n0.750618 0.749746 0.749921 Mn\n0.749799 0.249532 0.249730 Mn\n0.250266 0.750378 0.249763 Mn\n0.249458 0.250219 0.750180 Mn\n0.500150 0.000028 0.988314 Mn\n0.000156 0.500000 0.005426 Mn\n0.000165 0.000128 0.500703 Mn\n0.250623 0.249484 0.249763 Mn\n0.250069 0.749688 0.749918 Mn\n0.749861 0.250267 0.749962 Mn\n0.749435 0.750545 0.249813 Mn\n0.999957 0.000100 0.005060 Pb\n0.500198 0.500219 0.494277 Pb\n0.982244 0.686079 0.824984 O\n0.517355 0.182918 0.314826 O\n0.516525 0.814127 0.675573 O\n0.981849 0.316695 0.185445 O\n0.483417 0.186220 0.675282 O\n0.018084 0.683776 0.184945 O\n0.017751 0.313474 0.825346 O\n0.482678 0.816402 0.315372 O\n0.176113 0.983994 0.316601 O\n0.679859 0.500919 0.811332 O\n0.323807 0.515351 0.183650 O\n0.820117 0.999480 0.689596 O\n0.319773 0.499297 0.811251 O\n0.824298 0.016124 0.316394 O\n0.180062 0.000508 0.689652 O\n0.675625 0.484578 0.183902 O\n0.690292 0.177941 0.000469 O\n0.189526 0.677494 0.499387 O\n0.810139 0.322378 0.499526 O\n0.310116 0.822046 0.000597 O\n0.176516 0.315278 0.515727 O\n0.678008 0.816477 0.983602 O\n0.322397 0.183846 0.983444 O\n0.823099 0.684264 0.515694 O\n",
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{
"id": "mp-1228236",
"created_at": "2022-09-04T14:47:28.968784Z",
"structure_string": "Ba4 Pr1 Y1 Cu6 O14\n1.0\n3.885379 0.000000 0.000000\n0.000000 7.882745 0.000000\n0.000000 0.000000 11.875284\nBa Pr Y Cu O\n4 1 1 6 14\ndirect\n0.500000 0.000000 0.180885 Ba\n0.500000 0.500000 0.179671 Ba\n0.500000 0.000000 0.819115 Ba\n0.500000 0.500000 0.820329 Ba\n0.500000 0.500000 0.500000 Pr\n0.500000 0.000000 0.500000 Y\n0.000000 0.246720 0.348536 Cu\n0.000000 0.753280 0.348536 Cu\n0.000000 0.246720 0.651464 Cu\n0.000000 0.753280 0.651464 Cu\n0.000000 0.249725 0.000000 Cu\n0.000000 0.750275 0.000000 Cu\n0.000000 0.000000 0.379696 O\n0.000000 0.500000 0.369352 O\n0.000000 0.000000 0.620304 O\n0.000000 0.500000 0.630648 O\n0.000000 0.249370 0.157786 O\n0.000000 0.750630 0.157786 O\n0.000000 0.249370 0.842214 O\n0.000000 0.750630 0.842214 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.758248 0.374682 O\n0.500000 0.241752 0.374682 O\n0.500000 0.758248 0.625318 O\n0.500000 0.241752 0.625318 O\n",
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{
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{
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"structure_string": "Cd1 Sn1 O3\n1.0\n4.057399 0.000000 0.000000\n0.000000 4.057399 0.000000\n0.000000 0.000000 4.057399\nCd Sn O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cd\n0.500000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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{
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"structure_string": "V3 Ni1 P6 O24\n1.0\n7.643657 -4.279642 0.000000\n7.643657 4.279642 0.000000\n5.247508 0.000000 7.014591\nV Ni P O\n3 1 6 24\ndirect\n0.860599 0.860599 0.860599 V\n0.641050 0.641050 0.641050 V\n0.360841 0.360841 0.360841 V\n0.141806 0.141806 0.141806 Ni\n0.967827 0.250335 0.530986 P\n0.530986 0.967827 0.250335 P\n0.250335 0.530986 0.967827 P\n0.750777 0.467823 0.032423 P\n0.467823 0.032423 0.750777 P\n0.032423 0.750777 0.467823 P\n0.861910 0.708339 0.506780 O\n0.708339 0.506780 0.861910 O\n0.941724 0.070703 0.714684 O\n0.506780 0.861910 0.708339 O\n0.783565 0.422292 0.576465 O\n0.976224 0.238055 0.361990 O\n0.714684 0.941724 0.070703 O\n0.576465 0.783565 0.422292 O\n0.422292 0.576465 0.783565 O\n0.776206 0.644200 0.004715 O\n0.919730 0.287394 0.049677 O\n0.644200 0.004715 0.776206 O\n0.361990 0.976224 0.238055 O\n0.070703 0.714684 0.941724 O\n0.238055 0.361990 0.976224 O\n0.568734 0.443863 0.214843 O\n0.443863 0.214843 0.568734 O\n0.287394 0.049677 0.919730 O\n0.004715 0.776206 0.644200 O\n0.214843 0.568734 0.443863 O\n0.504289 0.143409 0.275740 O\n0.049677 0.919730 0.287394 O\n0.275740 0.504289 0.143409 O\n0.143409 0.275740 0.504289 O\n",
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{
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{
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{
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{
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{
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"is_magnetic": true,
"total_magnetization": 7.9096548,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:24.435000Z",
"spacegroup": 63
},
{
"id": "mp-1207811",
"created_at": "2022-09-04T14:43:40.891313Z",
"structure_string": "Y12 Co4 Sn2\n1.0\n-4.774112 4.843728 4.989640\n4.774112 -4.843728 4.989640\n4.774112 4.843728 -4.989640\nY Co Sn\n12 4 2\ndirect\n0.442809 0.233378 0.209431 Y\n0.557191 0.766622 0.790569 Y\n0.023948 0.233378 0.790569 Y\n0.976052 0.766622 0.209431 Y\n0.185511 0.284317 0.469828 Y\n0.814489 0.715683 0.530172 Y\n0.185511 0.715683 0.901194 Y\n0.814489 0.284317 0.098806 Y\n0.321052 0.629097 0.308045 Y\n0.678948 0.370903 0.691955 Y\n0.321052 0.013007 0.691955 Y\n0.678948 0.986993 0.308045 Y\n0.361014 0.000000 0.361014 Co\n0.638986 0.000000 0.638986 Co\n0.112355 0.612355 0.500000 Co\n0.887645 0.387645 0.500000 Co\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Y",
"Co",
"Sn"
],
"chemical_system": "Co-Sn-Y",
"density": 5.540828962159471,
"density_atomic": 0.03900056965885817,
"volume": 461.53172011198234,
"volume_molar": 15.44116102066267,
"formula_full": "Y12 Co4 Sn2",
"formula_reduced": "Y6Co2Sn",
"formula_anonymous": "AB2C6",
"energy": -120.04950913,
"energy_per_atom": -6.669417173888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.04950913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0077603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.137000Z",
"spacegroup": 71
}
]
}