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{
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{
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"structure_string": "Rb8 Ca20 N16\n1.0\n7.936017 0.000000 0.000000\n0.000000 7.936017 0.000000\n0.000000 0.000000 17.493795\nRb Ca N\n8 20 16\ndirect\n0.073647 0.926353 0.250000 Rb\n0.426353 0.926353 0.750000 Rb\n0.073647 0.573647 0.750000 Rb\n0.426353 0.573647 0.250000 Rb\n0.926353 0.073647 0.750000 Rb\n0.573647 0.073647 0.250000 Rb\n0.926353 0.426353 0.250000 Rb\n0.573647 0.426353 0.750000 Rb\n0.750000 0.750000 0.414768 Ca\n0.750000 0.750000 0.914768 Ca\n0.250000 0.250000 0.585232 Ca\n0.250000 0.250000 0.085232 Ca\n0.134244 0.578749 0.436285 Ca\n0.365756 0.578749 0.936285 Ca\n0.134244 0.921251 0.936285 Ca\n0.365756 0.921251 0.436285 Ca\n0.578749 0.134244 0.936285 Ca\n0.921251 0.134244 0.436285 Ca\n0.578749 0.365756 0.436285 Ca\n0.921251 0.365756 0.936285 Ca\n0.865756 0.421251 0.563715 Ca\n0.634244 0.421251 0.063715 Ca\n0.865756 0.078749 0.063715 Ca\n0.634244 0.078749 0.563715 Ca\n0.421251 0.865756 0.063715 Ca\n0.078749 0.865756 0.563715 Ca\n0.421251 0.634244 0.563715 Ca\n0.078749 0.634244 0.063715 Ca\n0.634537 0.052498 0.421054 N\n0.865463 0.052498 0.921054 N\n0.634537 0.447502 0.921054 N\n0.865463 0.447502 0.421054 N\n0.052498 0.634537 0.921054 N\n0.447502 0.634537 0.421054 N\n0.052498 0.865463 0.421054 N\n0.447502 0.865463 0.921054 N\n0.365463 0.947502 0.578946 N\n0.134537 0.947502 0.078946 N\n0.365463 0.552498 0.078946 N\n0.134537 0.552498 0.578946 N\n0.947502 0.365463 0.078946 N\n0.552498 0.365463 0.578946 N\n0.947502 0.134537 0.578946 N\n0.552498 0.134537 0.078946 N\n",
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{
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{
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{
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"created_at": "2022-09-04T14:41:54.256727Z",
"structure_string": "Ba2 Fe4 Se6\n1.0\n4.566781 -6.034954 0.000000\n4.566781 6.034954 0.000000\n0.000000 0.000000 5.463671\nBa Fe Se\n2 4 6\ndirect\n0.314167 0.685833 0.750000 Ba\n0.685833 0.314167 0.250000 Ba\n0.138795 0.138795 0.000000 Fe\n0.138795 0.138795 0.500000 Fe\n0.861205 0.861205 0.000000 Fe\n0.861205 0.861205 0.500000 Fe\n0.866322 0.133678 0.750000 Se\n0.133678 0.866322 0.250000 Se\n0.410040 0.170641 0.750000 Se\n0.170641 0.410040 0.250000 Se\n0.589960 0.829359 0.250000 Se\n0.829359 0.589960 0.750000 Se\n",
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{
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{
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{
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{
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"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.430505 2.626627 0.000000\n-1.430505 2.626627 0.000000\n0.000000 1.249208 29.691232\nLi Mn Co O\n7 2 3 12\ndirect\n0.332017 0.332017 0.917721 Li\n0.988941 0.988941 0.745710 Li\n0.676492 0.676492 0.583393 Li\n0.336078 0.336078 0.416765 Li\n0.999013 0.999013 0.250815 Li\n0.670121 0.670121 0.085839 Li\n0.334950 0.334950 0.666074 Li\n0.001562 0.001562 0.000611 Mn\n0.662853 0.662853 0.834420 Mn\n0.002045 0.002045 0.498260 Co\n0.667723 0.667723 0.333411 Co\n0.333012 0.333012 0.167767 Co\n0.641224 0.641224 0.961422 O\n0.315686 0.315686 0.798334 O\n0.000145 0.000145 0.622811 O\n0.667869 0.667869 0.459225 O\n0.315011 0.315011 0.296862 O\n0.006189 0.006189 0.129243 O\n0.016397 0.016397 0.873004 O\n0.666794 0.666794 0.709479 O\n0.328581 0.328581 0.534519 O\n0.018759 0.018759 0.369440 O\n0.658982 0.658982 0.205879 O\n0.359556 0.359556 0.038996 O\n",
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"id": "mp-568088",
"created_at": "2022-09-04T14:41:35.873969Z",
"structure_string": "Yb56 Mn4 Sb44\n1.0\n14.300029 0.039785 -7.499862\n-9.080606 13.302850 -1.147661\n0.027157 -0.039785 16.147384\nYb Mn Sb\n56 4 44\ndirect\n0.644170 0.394170 0.250000 Yb\n0.729517 0.566734 0.477209 Yb\n0.770483 0.022791 0.933266 Yb\n0.144170 0.750000 0.894170 Yb\n0.383235 0.598193 0.129137 Yb\n0.089525 0.066734 0.337217 Yb\n0.853983 0.980134 0.377657 Yb\n0.229517 0.752308 0.162783 Yb\n0.897523 0.873848 0.019866 Yb\n0.397523 0.519866 0.373848 Yb\n0.602477 0.622343 0.976325 Yb\n0.270483 0.337217 0.747692 Yb\n0.383235 0.285042 0.254097 Yb\n0.270483 0.433266 0.522791 Yb\n0.102477 0.476325 0.122343 Yb\n0.855830 0.250000 0.105830 Yb\n0.910475 0.933266 0.662783 Yb\n0.410475 0.747692 0.977209 Yb\n0.355830 0.250000 0.605830 Yb\n0.089525 0.522791 0.752308 Yb\n0.897523 0.523675 0.877657 Yb\n0.030945 0.745903 0.629137 Yb\n0.146017 0.019866 0.622343 Yb\n0.646017 0.023675 0.126152 Yb\n0.144170 0.894170 0.250000 Yb\n0.589525 0.252308 0.022791 Yb\n0.883235 0.629137 0.098193 Yb\n0.770483 0.247692 0.837217 Yb\n0.410475 0.162783 0.433266 Yb\n0.397523 0.377657 0.023675 Yb\n0.030945 0.785042 0.401807 Yb\n0.146017 0.626152 0.523675 Yb\n0.589525 0.837217 0.566734 Yb\n0.853983 0.373848 0.476325 Yb\n0.644170 0.750000 0.394170 Yb\n0.602477 0.480134 0.626152 Yb\n0.530945 0.901807 0.285042 Yb\n0.855830 0.105830 0.750000 Yb\n0.102477 0.126152 0.980134 Yb\n0.116765 0.245903 0.214958 Yb\n0.969055 0.254097 0.370863 Yb\n0.729517 0.662783 0.252308 Yb\n0.910475 0.477209 0.247692 Yb\n0.530945 0.129137 0.245903 Yb\n0.353983 0.976325 0.873848 Yb\n0.969055 0.214958 0.598193 Yb\n0.229517 0.977209 0.066734 Yb\n0.469055 0.870863 0.754097 Yb\n0.616765 0.714958 0.745903 Yb\n0.616765 0.401807 0.870863 Yb\n0.469055 0.098193 0.714958 Yb\n0.355830 0.605830 0.750000 Yb\n0.646017 0.122343 0.519866 Yb\n0.353983 0.877657 0.480134 Yb\n0.883235 0.754097 0.785042 Yb\n0.116765 0.370863 0.901807 Yb\n0.750000 0.875000 0.125000 Mn\n0.250000 0.125000 0.875000 Mn\n0.750000 0.375000 0.625000 Mn\n0.250000 0.625000 0.375000 Mn\n0.884591 0.307814 0.701634 Sb\n0.106181 0.423223 0.307814 Sb\n0.606181 0.807814 0.923223 Sb\n0.520901 0.510450 0.260450 Sb\n0.343414 0.322506 0.427127 Sb\n0.750000 0.989550 0.510450 Sb\n0.250000 0.010450 0.489550 Sb\n0.604622 0.083713 0.927127 Sb\n0.656586 0.479092 0.083713 Sb\n0.384591 0.682958 0.576777 Sb\n0.606181 0.298366 0.682958 Sb\n0.104622 0.427127 0.583713 Sb\n0.479099 0.489550 0.739550 Sb\n0.884591 0.076777 0.182958 Sb\n0.893819 0.817042 0.201634 Sb\n0.843414 0.927127 0.822506 Sb\n0.395378 0.916287 0.072873 Sb\n0.250000 0.875000 0.625000 Sb\n0.395378 0.979092 0.322506 Sb\n0.604622 0.020908 0.677494 Sb\n0.106181 0.182958 0.798366 Sb\n0.115409 0.923223 0.817042 Sb\n0.384591 0.201634 0.807814 Sb\n0.615409 0.317042 0.423223 Sb\n0.393819 0.701634 0.317042 Sb\n0.615409 0.798366 0.192186 Sb\n0.250000 0.739550 0.760450 Sb\n0.750000 0.625000 0.875000 Sb\n0.656586 0.677494 0.572873 Sb\n0.750000 0.125000 0.375000 Sb\n0.893819 0.576777 0.692186 Sb\n0.750000 0.260450 0.239550 Sb\n0.895378 0.822506 0.479092 Sb\n0.156586 0.072873 0.177494 Sb\n0.393819 0.192186 0.076777 Sb\n0.104622 0.177494 0.520908 Sb\n0.156586 0.583713 0.979092 Sb\n0.843414 0.416287 0.020908 Sb\n0.895378 0.572873 0.416287 Sb\n0.250000 0.375000 0.125000 Sb\n0.115409 0.692186 0.298366 Sb\n0.020901 0.760450 0.010450 Sb\n0.979099 0.239550 0.989550 Sb\n0.343414 0.520908 0.916287 Sb\n",
"nsites": 104,
"nelements": 3,
"elements": [
"Yb",
"Mn",
"Sb"
],
"chemical_system": "Mn-Sb-Yb",
"density": 8.239477023911801,
"density_atomic": 0.033800092545547715,
"volume": 3076.9146522262795,
"volume_molar": 17.816935713666446,
"formula_full": "Yb56 Mn4 Sb44",
"formula_reduced": "Yb14MnSb11",
"formula_anonymous": "AB11C14",
"energy": -413.89894452,
"energy_per_atom": -3.9797975434615385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -405.45094452,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.0057034,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.220000Z",
"spacegroup": 142
}
]
}