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{
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{
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{
"id": "mp-1076597",
"created_at": "2022-09-04T14:39:05.851911Z",
"structure_string": "Sr7 Ca1 Mn2 Fe6 O24\n1.0\n5.531550 -5.532479 0.000000\n5.531550 5.532479 0.000000\n0.000000 0.000000 7.779630\nSr Ca Mn Fe O\n7 1 2 6 24\ndirect\n0.749410 0.250620 0.500000 Sr\n0.250591 0.250591 0.500000 Sr\n0.250620 0.749410 0.500000 Sr\n0.749387 0.250579 0.000000 Sr\n0.250576 0.250576 0.000000 Sr\n0.749420 0.749420 0.000000 Sr\n0.250579 0.749387 0.000000 Sr\n0.749355 0.749355 0.500000 Ca\n0.500498 0.500498 0.749438 Mn\n0.500498 0.500498 0.250562 Mn\n0.999428 0.999428 0.749423 Fe\n0.500565 0.999388 0.749445 Fe\n0.999388 0.500565 0.749445 Fe\n0.999428 0.999428 0.250577 Fe\n0.500565 0.999388 0.250555 Fe\n0.999388 0.500565 0.250555 Fe\n0.997354 0.997354 0.500000 O\n0.502606 0.997379 0.500000 O\n0.997379 0.502606 0.500000 O\n0.502772 0.502772 0.500000 O\n0.999661 0.999661 0.000000 O\n0.500339 0.999666 0.000000 O\n0.999666 0.500339 0.000000 O\n0.500251 0.500251 0.000000 O\n0.999641 0.249056 0.749660 O\n0.500348 0.254480 0.749680 O\n0.997371 0.750942 0.747333 O\n0.502742 0.745558 0.747276 O\n0.999641 0.249056 0.250340 O\n0.500348 0.254480 0.250320 O\n0.997371 0.750942 0.252667 O\n0.502742 0.745558 0.252724 O\n0.750942 0.997371 0.747333 O\n0.249056 0.999641 0.749660 O\n0.745558 0.502742 0.747276 O\n0.254480 0.500348 0.749680 O\n0.750942 0.997371 0.252667 O\n0.249056 0.999641 0.250340 O\n0.745558 0.502742 0.252724 O\n0.254480 0.500348 0.250320 O\n",
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{
"id": "mp-1212844",
"created_at": "2022-09-04T14:39:07.872404Z",
"structure_string": "Er3 Co6 Sn5\n1.0\n-4.313058 0.000000 0.000000\n-2.156529 -4.799573 6.145578\n-2.156529 4.799573 6.145578\nEr Co Sn\n3 6 5\ndirect\n0.000000 0.000000 0.000000 Er\n0.682932 0.317068 0.317068 Er\n0.317068 0.682932 0.682932 Er\n0.500000 0.304224 0.695776 Co\n0.500000 0.695776 0.304224 Co\n0.892009 0.834677 0.381305 Co\n0.107991 0.165323 0.618695 Co\n0.892009 0.381305 0.834677 Co\n0.107991 0.618695 0.165323 Co\n0.676789 0.980930 0.665492 Sn\n0.323211 0.019070 0.334508 Sn\n0.676789 0.665492 0.980930 Sn\n0.323211 0.334508 0.019070 Sn\n0.000000 0.500000 0.500000 Sn\n",
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"density": 9.45615807031946,
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{
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"created_at": "2022-09-04T14:39:06.231132Z",
"structure_string": "Tb1 U1 Te6\n1.0\n2.193500 -12.718985 0.000000\n2.193500 12.718985 0.000000\n0.000000 0.000000 4.388837\nTb U Te\n1 1 6\ndirect\n0.167791 0.832209 0.500000 Tb\n0.834063 0.165937 0.000000 U\n0.425135 0.574865 0.000000 Te\n0.572097 0.427903 0.500000 Te\n0.707292 0.292708 0.000000 Te\n0.296750 0.703250 0.500000 Te\n0.071633 0.928367 0.000000 Te\n0.925240 0.074760 0.500000 Te\n",
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{
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"created_at": "2022-09-04T14:39:06.233168Z",
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{
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{
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{
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"structure_string": "Sr4 Co2 S2 O6\n1.0\n4.030023 0.000000 0.000000\n0.000000 4.030023 0.000000\n0.000000 0.000000 14.353906\nSr Co S O\n4 2 2 6\ndirect\n0.500000 0.000000 0.166017 Sr\n0.000000 0.500000 0.833983 Sr\n0.500000 0.000000 0.403585 Sr\n0.000000 0.500000 0.596415 Sr\n0.000000 0.500000 0.292971 Co\n0.500000 0.000000 0.707029 Co\n0.000000 0.500000 0.119489 S\n0.500000 0.000000 0.880511 S\n0.500000 0.500000 0.286995 O\n0.000000 0.000000 0.286995 O\n0.000000 0.000000 0.713005 O\n0.500000 0.500000 0.713005 O\n0.000000 0.500000 0.423201 O\n0.500000 0.000000 0.576799 O\n",
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"spacegroup": 129
},
{
"id": "mp-1226315",
"created_at": "2022-09-04T14:39:08.586145Z",
"structure_string": "Cr4 Fe1 Cu1 Se8\n1.0\n0.000000 5.242158 5.242158\n5.242158 0.000000 5.242158\n5.242158 5.242158 0.000000\nCr Fe Cu Se\n4 1 1 8\ndirect\n0.630096 0.123301 0.123301 Cr\n0.123301 0.630096 0.123301 Cr\n0.123301 0.123301 0.630096 Cr\n0.123301 0.123301 0.123301 Cr\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Cu\n0.350928 0.883024 0.883024 Se\n0.883024 0.350928 0.883024 Se\n0.883024 0.883024 0.350928 Se\n0.883024 0.883024 0.883024 Se\n0.897138 0.367621 0.367621 Se\n0.367621 0.897138 0.367621 Se\n0.367621 0.367621 0.897138 Se\n0.367621 0.367621 0.367621 Se\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Cr",
"Fe",
"Cu",
"Se"
],
"chemical_system": "Cr-Cu-Fe-Se",
"density": 5.52754742139305,
"density_atomic": 0.048592329595339843,
"volume": 288.1113154398476,
"volume_molar": 12.393192115196596,
"formula_full": "Cr4 Fe1 Cu1 Se8",
"formula_reduced": "Cr4FeCuSe8",
"formula_anonymous": "ABC4D8",
"energy": -89.07580978,
"energy_per_atom": -6.362557841428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.29980978,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.9144942,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.613000Z",
"spacegroup": 216
}
]
}