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{
"id": "mp-1217897",
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{
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{
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"structure_string": "Fe8 Cu4 S12\n1.0\n5.893005 0.000000 0.000000\n2.925900 5.182590 0.000000\n0.093410 0.087956 10.833268\nFe Cu S\n8 4 12\ndirect\n0.357953 0.684108 0.380424 Fe\n0.675936 0.958113 0.380746 Fe\n0.071732 0.332603 0.612084 Fe\n0.591404 0.076454 0.612981 Fe\n0.332977 0.590057 0.610933 Fe\n0.075658 0.331103 0.886404 Fe\n0.590830 0.077762 0.884205 Fe\n0.334077 0.589608 0.883509 Fe\n0.945759 0.369606 0.125792 Cu\n0.378694 0.682206 0.118427 Cu\n0.693129 0.937038 0.116249 Cu\n0.942672 0.379843 0.378280 Cu\n0.003853 0.682294 0.259414 S\n0.661186 0.324599 0.262974 S\n0.342106 0.992537 0.256297 S\n0.035127 0.629264 0.748539 S\n0.329030 0.037652 0.750001 S\n0.635134 0.333302 0.746784 S\n0.999521 0.996956 0.956568 S\n0.003224 0.991428 0.538153 S\n0.334033 0.331634 0.021353 S\n0.334742 0.330870 0.475392 S\n0.662780 0.676248 0.542574 S\n0.668441 0.664517 0.951916 S\n",
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{
"id": "mp-1207340",
"created_at": "2022-09-04T14:42:53.952853Z",
"structure_string": "Dy2 Cu1 Sb3\n1.0\n11.433915 0.000000 0.000000\n0.000000 11.433915 0.000000\n0.000000 0.000000 43.275381\nDy Cu Sb\n2 1 3\ndirect\n0.500000 0.500000 0.245474 Dy\n0.500000 0.500000 0.754526 Dy\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.693335 Sb\n0.500000 0.500000 0.306665 Sb\n0.500000 0.500000 0.000000 Sb\n",
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},
{
"id": "mp-1401498",
"created_at": "2022-09-04T14:42:53.952818Z",
"structure_string": "Mg2 Sn3 O8\n1.0\n3.133749 5.398792 0.000000\n-3.133749 5.398792 0.000000\n0.000000 1.888322 4.928714\nMg Sn O\n2 3 8\ndirect\n0.714253 0.714253 0.854964 Mg\n0.285747 0.285747 0.145036 Mg\n0.000000 0.000000 0.000000 Sn\n0.736192 0.263808 0.500000 Sn\n0.263808 0.736192 0.500000 Sn\n0.390508 0.390508 0.410098 O\n0.609492 0.609492 0.589902 O\n0.890154 0.890154 0.426271 O\n0.109846 0.109846 0.573729 O\n0.346274 0.894140 0.091192 O\n0.894140 0.346274 0.091192 O\n0.105860 0.653726 0.908808 O\n0.653726 0.105860 0.908808 O\n",
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"volume": 166.77249177108263,
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{
"id": "mp-1210179",
"created_at": "2022-09-04T14:42:54.005918Z",
"structure_string": "Nb2 Ni21 B6\n1.0\n0.000000 5.264438 5.264438\n5.264438 0.000000 5.264438\n5.264438 5.264438 0.000000\nNb Ni B\n2 21 6\ndirect\n0.250000 0.250000 0.250000 Nb\n0.750000 0.750000 0.750000 Nb\n0.340505 0.000000 0.000000 Ni\n0.659495 0.000000 0.000000 Ni\n0.000000 0.340505 0.659495 Ni\n0.000000 0.659495 0.340505 Ni\n0.000000 0.340505 0.000000 Ni\n0.659495 0.000000 0.340505 Ni\n0.000000 0.659495 0.000000 Ni\n0.340505 0.000000 0.659495 Ni\n0.000000 0.000000 0.340505 Ni\n0.000000 0.000000 0.659495 Ni\n0.659495 0.340505 0.000000 Ni\n0.340505 0.659495 0.000000 Ni\n0.384590 0.384590 0.384590 Ni\n0.615410 0.615410 0.615410 Ni\n0.384590 0.384590 0.846231 Ni\n0.384590 0.846231 0.384590 Ni\n0.615410 0.615410 0.153769 Ni\n0.615410 0.153769 0.615410 Ni\n0.846231 0.384590 0.384590 Ni\n0.153769 0.615410 0.615410 Ni\n0.000000 0.000000 0.000000 Ni\n0.732570 0.267430 0.267430 B\n0.267430 0.732570 0.732570 B\n0.267430 0.732570 0.267430 B\n0.732570 0.267430 0.732570 B\n0.267430 0.267430 0.732570 B\n0.732570 0.732570 0.267430 B\n",
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},
{
"id": "mp-1237926",
"created_at": "2022-09-04T14:42:54.007127Z",
"structure_string": "Lu2 Mg2 Se6\n1.0\n6.298386 3.711224 0.000000\n-6.298386 3.711224 0.000000\n0.000000 3.258331 6.033401\nLu Mg Se\n2 2 6\ndirect\n0.799942 0.799942 0.309180 Lu\n0.200058 0.200058 0.690820 Lu\n0.334358 0.665642 0.000000 Mg\n0.665642 0.334358 0.000000 Mg\n0.216390 0.879587 0.217145 Se\n0.783610 0.120413 0.782855 Se\n0.120413 0.783610 0.782855 Se\n0.879587 0.216390 0.217145 Se\n0.537185 0.537185 0.741949 Se\n0.462815 0.462815 0.258051 Se\n",
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{
"id": "mp-754978",
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"structure_string": "Cd2 Cu4 O6\n1.0\n3.680222 0.000000 0.000000\n0.000000 4.001793 0.000000\n0.000000 0.000000 9.888525\nCd Cu O\n2 4 6\ndirect\n0.303623 0.000000 0.000000 Cd\n0.696377 0.500000 0.500000 Cd\n0.167882 0.000000 0.334903 Cu\n0.167882 0.000000 0.665097 Cu\n0.832118 0.500000 0.834903 Cu\n0.832118 0.500000 0.165097 Cu\n0.439405 0.000000 0.500000 O\n0.876334 0.000000 0.826570 O\n0.876334 0.000000 0.173430 O\n0.560595 0.500000 0.000000 O\n0.123666 0.500000 0.326570 O\n0.123666 0.500000 0.673430 O\n",
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{
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"structure_string": "Fe4 Te3 Se1\n1.0\n3.626227 0.000000 0.000000\n0.000000 3.626227 0.000000\n0.000000 0.000000 13.044459\nFe Te Se\n4 3 1\ndirect\n0.500000 0.000000 0.005124 Fe\n0.500000 0.000000 0.499659 Fe\n0.000000 0.500000 0.005124 Fe\n0.000000 0.500000 0.499659 Fe\n0.000000 0.000000 0.642840 Te\n0.500000 0.500000 0.356490 Te\n0.500000 0.500000 0.864052 Te\n0.000000 0.000000 0.127053 Se\n",
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"formula_full": "Fe4 Te3 Se1",
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{
"id": "mp-778183",
"created_at": "2022-09-04T14:42:53.930606Z",
"structure_string": "Mn12 O7 F17\n1.0\n4.786682 0.000000 0.000000\n-0.275421 5.775266 0.000000\n-0.125435 -0.060285 15.888529\nMn O F\n12 7 17\ndirect\n0.996676 0.163791 0.592726 Mn\n0.969527 0.855458 0.756703 Mn\n0.001485 0.156637 0.917832 Mn\n0.971572 0.142485 0.253319 Mn\n0.974111 0.844740 0.411908 Mn\n0.990331 0.830975 0.091171 Mn\n0.526305 0.327685 0.410268 Mn\n0.472895 0.336415 0.073892 Mn\n0.510790 0.323552 0.739400 Mn\n0.492528 0.658319 0.912404 Mn\n0.469471 0.649060 0.582988 Mn\n0.529950 0.662742 0.254005 Mn\n0.784951 0.116777 0.696142 O\n0.793945 0.100699 0.359813 O\n0.779668 0.889503 0.867241 O\n0.777213 0.883255 0.201335 O\n0.727851 0.615554 0.356633 O\n0.265228 0.391814 0.963330 O\n0.284620 0.366791 0.638702 O\n0.784759 0.118754 0.026392 F\n0.757070 0.901259 0.532835 F\n0.733031 0.387062 0.849941 F\n0.738775 0.614294 0.688187 F\n0.733831 0.396830 0.525041 F\n0.732593 0.383248 0.184090 F\n0.725603 0.614575 0.020841 F\n0.278138 0.617398 0.799781 F\n0.238020 0.621722 0.467253 F\n0.297451 0.627428 0.146503 F\n0.265025 0.386624 0.298202 F\n0.241653 0.118080 0.814810 F\n0.220842 0.107701 0.477909 F\n0.221741 0.874762 0.648493 F\n0.246863 0.892090 0.982301 F\n0.211348 0.127893 0.148129 F\n0.254141 0.894027 0.309481 F\n",
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{
"id": "mp-34326",
"created_at": "2022-09-04T14:42:53.937338Z",
"structure_string": "Li6 Br3 N1\n1.0\n4.041662 4.193531 0.000000\n-4.041662 4.193531 0.000000\n0.000000 3.818258 5.647158\nLi Br N\n6 3 1\ndirect\n0.854840 0.854840 0.855328 Li\n0.322306 0.969008 0.774422 Li\n0.030992 0.677694 0.225578 Li\n0.969008 0.322306 0.774422 Li\n0.677694 0.030992 0.225578 Li\n0.145160 0.145160 0.144672 Li\n0.232598 0.767402 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.767402 0.232598 0.500000 Br\n0.000000 0.000000 0.000000 N\n",
"nsites": 10,
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"formula_full": "Li6 Br3 N1",
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{
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"structure_string": "Np1 Mn2 Ge2\n1.0\n-1.997886 1.997886 5.112293\n1.997886 -1.997886 5.112293\n1.997886 1.997886 -5.112293\nNp Mn Ge\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Np\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.624928 0.624928 0.000000 Ge\n0.375072 0.375072 0.000000 Ge\n",
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"formula_full": "Np1 Mn2 Ge2",
"formula_reduced": "Np(MnGe)2",
"formula_anonymous": "AB2C2",
"energy": -39.98236878,
"energy_per_atom": -7.996473756,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.98236878,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.7170695,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:00.619000Z",
"spacegroup": 139
}
]
}