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{
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{
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{
"id": "mp-1226666",
"created_at": "2022-09-04T14:42:14.651682Z",
"structure_string": "Ce1 Al1 Cu2 Ni2\n1.0\n2.546226 -4.238977 0.000000\n2.546226 4.238977 0.000000\n0.000000 0.000000 4.101794\nCe Al Cu Ni\n1 1 2 2\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.664181 0.335819 0.000000 Ni\n0.335819 0.664181 0.000000 Ni\n",
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"spacegroup": 65
},
{
"id": "mp-1223508",
"created_at": "2022-09-04T14:39:59.172878Z",
"structure_string": "K2 Lu2 Ta4 O14\n1.0\n-3.684700 3.743675 5.364599\n3.684700 -3.743675 5.364599\n3.684700 3.743675 -5.364599\nK Lu Ta O\n2 2 4 14\ndirect\n0.000000 0.000000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 Lu\n0.500000 0.000000 0.500000 Lu\n0.500000 0.500000 0.500000 Ta\n0.500000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.166110 0.916110 0.250000 O\n0.833890 0.083890 0.750000 O\n0.434228 0.184228 0.250000 O\n0.808480 0.558480 0.250000 O\n0.442786 0.577927 0.262403 O\n0.815524 0.180383 0.237597 O\n0.442786 0.180383 0.864859 O\n0.815524 0.577927 0.635141 O\n0.565772 0.815772 0.750000 O\n0.191520 0.441520 0.750000 O\n0.557214 0.422073 0.737597 O\n0.184476 0.819617 0.762403 O\n0.557214 0.819617 0.135141 O\n0.184476 0.422073 0.364859 O\n",
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{
"id": "mp-631516",
"created_at": "2022-09-04T14:40:26.449549Z",
"structure_string": "Be2 Hg1 Te1\n1.0\n0.000000 3.339434 3.339434\n3.339434 0.000000 3.339434\n3.339434 3.339434 0.000000\nBe Hg Te\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Be\n0.250000 0.250000 0.250000 Be\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Te\n",
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"formula_full": "Be2 Hg1 Te1",
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{
"id": "mp-5835",
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"structure_string": "Ho1 Co2 Si2\n1.0\n-1.935297 1.935297 4.867155\n1.935297 -1.935297 4.867155\n1.935297 1.935297 -4.867155\nHo Co Si\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ho\n0.750000 0.250000 0.500000 Co\n0.250000 0.750000 0.500000 Co\n0.627749 0.627749 0.000000 Si\n0.372251 0.372251 0.000000 Si\n",
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{
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"created_at": "2022-09-04T14:40:33.368121Z",
"structure_string": "Dy8 Sb20\n1.0\n4.233930 0.000000 0.000000\n0.000000 13.208374 0.000000\n0.000000 3.092550 14.367821\nDy Sb\n8 20\ndirect\n0.250000 0.393183 0.770458 Dy\n0.750000 0.606817 0.229542 Dy\n0.250000 0.662409 0.854948 Dy\n0.750000 0.337591 0.145052 Dy\n0.250000 0.669082 0.577630 Dy\n0.750000 0.330918 0.422370 Dy\n0.250000 0.952651 0.361603 Dy\n0.750000 0.047349 0.638397 Dy\n0.250000 0.141664 0.779246 Sb\n0.750000 0.858336 0.220754 Sb\n0.250000 0.143343 0.481674 Sb\n0.750000 0.856657 0.518326 Sb\n0.250000 0.152079 0.172601 Sb\n0.750000 0.847921 0.827399 Sb\n0.250000 0.419807 0.975354 Sb\n0.750000 0.580193 0.024646 Sb\n0.750000 0.030293 0.906222 Sb\n0.250000 0.969707 0.093778 Sb\n0.750000 0.138333 0.322620 Sb\n0.250000 0.861667 0.677380 Sb\n0.750000 0.278970 0.938303 Sb\n0.250000 0.721030 0.061697 Sb\n0.750000 0.285206 0.652903 Sb\n0.250000 0.714794 0.347097 Sb\n0.750000 0.575461 0.734518 Sb\n0.250000 0.424539 0.265482 Sb\n0.750000 0.574592 0.449133 Sb\n0.250000 0.425408 0.550867 Sb\n",
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{
"id": "mp-1202698",
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{
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{
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"energy_uncorrected": -226.99345149,
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"updated_at": "2021-11-28T01:37:02.945000Z",
"spacegroup": 194
},
{
"id": "mp-1216010",
"created_at": "2022-09-04T14:45:14.773405Z",
"structure_string": "Zr1 Ga6 Fe5 Co1\n1.0\n0.000000 0.000000 5.042687\n-4.170150 4.335636 2.521343\n-4.170150 -4.335636 -2.521343\nZr Ga Fe Co\n1 6 5 1\ndirect\n0.998141 0.001859 0.998141 Zr\n0.501325 0.004644 0.503976 Ga\n0.998007 0.004644 0.503976 Ga\n0.501325 0.496024 0.995356 Ga\n0.998007 0.496024 0.995356 Ga\n0.500499 0.794928 0.795926 Ga\n0.500499 0.204074 0.205072 Ga\n0.360737 0.639263 0.360737 Fe\n0.000071 0.363350 0.363491 Fe\n0.000071 0.636509 0.636650 Fe\n0.726278 0.773722 0.226278 Fe\n0.282027 0.217973 0.782027 Fe\n0.633013 0.366987 0.633013 Co\n",
"nsites": 13,
"nelements": 4,
"elements": [
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"Ga",
"Fe",
"Co"
],
"chemical_system": "Co-Fe-Ga-Zr",
"density": 7.719783634511596,
"density_atomic": 0.07129299404008035,
"volume": 182.34610812798104,
"volume_molar": 8.4470302321914,
"formula_full": "Zr1 Ga6 Fe5 Co1",
"formula_reduced": "ZrGa6Fe5Co",
"formula_anonymous": "ABC5D6",
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:05.613000Z",
"spacegroup": 44
},
{
"id": "mp-1222881",
"created_at": "2022-09-04T14:48:00.031060Z",
"structure_string": "La1 Mn4 Bi3 O12\n1.0\n0.013147 0.000014 5.504669\n5.982564 0.000019 0.013917\n0.000025 7.691476 0.000020\nLa Mn Bi O\n1 4 3 12\ndirect\n0.514862 0.433435 0.250001 La\n0.000727 0.502088 0.998288 Mn\n0.501272 0.998263 0.500611 Mn\n0.000719 0.502096 0.501704 Mn\n0.501277 0.998251 0.999399 Mn\n0.989997 0.930848 0.249998 Bi\n0.489698 0.569873 0.749998 Bi\n0.011520 0.070459 0.750002 Bi\n0.400004 0.027179 0.250003 O\n0.086793 0.527669 0.249997 O\n0.600383 0.970239 0.750002 O\n0.900034 0.465373 0.749997 O\n0.709598 0.680278 0.041056 O\n0.789620 0.178541 0.452435 O\n0.292304 0.322657 0.545679 O\n0.209833 0.820640 0.954289 O\n0.292302 0.322652 0.954321 O\n0.209839 0.820641 0.545719 O\n0.709596 0.680279 0.458940 O\n0.789622 0.178538 0.047559 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
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"Mn",
"Bi",
"O"
],
"chemical_system": "Bi-La-Mn-O",
"density": 7.720012006216949,
"density_atomic": 0.0789594576123137,
"volume": 253.2945464012535,
"volume_molar": 7.6268770608435,
"formula_full": "La1 Mn4 Bi3 O12",
"formula_reduced": "LaMn4(BiO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -154.8464189,
"energy_per_atom": -7.742320945,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -139.9304189,
"band_gap": 1.3461,
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"is_magnetic": true,
"total_magnetization": 16.000801,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.873000Z",
"spacegroup": 6
}
]
}