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{
"id": "mp-1222120",
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"structure_string": "Mn4 Fe8 Si3 Ge1\n1.0\n13.032544 -1.985698 0.000000\n13.032544 1.985698 0.000000\n12.729994 0.000000 3.425996\nMn Fe Si Ge\n4 8 3 1\ndirect\n0.625344 0.625344 0.625344 Mn\n0.374656 0.374656 0.374656 Mn\n0.875252 0.875252 0.875252 Mn\n0.124748 0.124748 0.124748 Mn\n0.937559 0.937559 0.937559 Fe\n0.687386 0.687386 0.687386 Fe\n0.188780 0.188780 0.188780 Fe\n0.435891 0.435891 0.435891 Fe\n0.564109 0.564109 0.564109 Fe\n0.312614 0.312614 0.312614 Fe\n0.811220 0.811220 0.811220 Fe\n0.062441 0.062441 0.062441 Fe\n0.749705 0.749705 0.749705 Si\n0.000000 0.000000 0.000000 Si\n0.250295 0.250295 0.250295 Si\n0.500000 0.500000 0.500000 Ge\n",
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{
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"structure_string": "Na1 Lu3\n1.0\n0.000000 3.892845 3.892845\n3.892845 0.000000 3.892845\n3.892845 3.892845 0.000000\nNa Lu\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.250000 0.250000 0.250000 Lu\n0.750000 0.750000 0.750000 Lu\n0.500000 0.500000 0.500000 Lu\n",
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{
"id": "mp-580062",
"created_at": "2022-09-04T14:40:36.039678Z",
"structure_string": "Bi8 Te9\n1.0\n4.473367 -0.000165 34.704810\n2.227327 3.879435 34.704810\n-0.000286 -0.000165 34.991926\nBi Te\n8 9\ndirect\n0.825388 0.825388 0.825388 Bi\n0.117620 0.117620 0.117620 Bi\n0.647499 0.647499 0.647499 Bi\n0.587875 0.587875 0.587875 Bi\n0.412125 0.412125 0.412125 Bi\n0.352501 0.352501 0.352501 Bi\n0.174612 0.174612 0.174612 Bi\n0.882380 0.882380 0.882380 Bi\n0.702110 0.702110 0.702110 Te\n0.532554 0.532554 0.532554 Te\n0.937442 0.937442 0.937442 Te\n0.297890 0.297890 0.297890 Te\n0.467446 0.467446 0.467446 Te\n0.765073 0.765073 0.765073 Te\n0.000000 0.000000 0.000000 Te\n0.234927 0.234927 0.234927 Te\n0.062558 0.062558 0.062558 Te\n",
"nsites": 17,
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"elements": [
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"density": 7.711144993587404,
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"formula_full": "Bi8 Te9",
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},
{
"id": "mp-1189764",
"created_at": "2022-09-04T14:47:07.549079Z",
"structure_string": "Zr10 Fe2 Sb6\n1.0\n4.336729 -7.511435 0.000000\n4.336729 7.511435 0.000000\n0.000000 0.000000 5.798955\nZr Fe Sb\n10 2 6\ndirect\n0.744330 0.744330 0.750000 Zr\n0.255670 0.000000 0.750000 Zr\n0.000000 0.255670 0.750000 Zr\n0.255670 0.255670 0.250000 Zr\n0.744330 0.000000 0.250000 Zr\n0.000000 0.744330 0.250000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.390951 0.390951 0.750000 Sb\n0.609049 0.000000 0.750000 Sb\n0.000000 0.609049 0.750000 Sb\n0.609049 0.609049 0.250000 Sb\n0.390951 0.000000 0.250000 Sb\n0.000000 0.390951 0.250000 Sb\n",
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"formula_full": "Zr10 Fe2 Sb6",
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{
"id": "mp-1518922",
"created_at": "2022-09-04T14:44:17.653618Z",
"structure_string": "K1 Pr1 Hf1 W1 O6\n1.0\n0.000000 -4.096154 -4.096154\n4.096154 0.000000 -4.096154\n4.096154 -4.096154 -0.000000\nK Pr Hf W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Pr\n-0.000000 0.000000 -0.000000 Hf\n0.500000 0.500000 0.500000 W\n0.749040 0.250960 0.250960 O\n0.250960 0.749040 0.749040 O\n0.749040 0.250960 0.749040 O\n0.250960 0.749040 0.250960 O\n0.749040 0.749040 0.250960 O\n0.250960 0.250960 0.749040 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.7114691944836435,
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"volume": 137.45445620243575,
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"formula_full": "K1 Pr1 Hf1 W1 O6",
"formula_reduced": "KPrHfWO6",
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"updated_at": "2021-11-28T01:36:28.382000Z",
"spacegroup": 216
},
{
"id": "mp-9581",
"created_at": "2022-09-04T14:41:48.785584Z",
"structure_string": "Th1 Cu2 P2\n1.0\n2.008864 -3.479455 0.000000\n2.008864 3.479455 0.000000\n0.000000 0.000000 6.486052\nTh Cu P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.666667 0.333333 0.362300 Cu\n0.333333 0.666667 0.637700 Cu\n0.666667 0.333333 0.732461 P\n0.333333 0.666667 0.267539 P\n",
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"formula_full": "Th1 Cu2 P2",
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"spacegroup": 164
},
{
"id": "mp-27793",
"created_at": "2022-09-04T14:45:23.704339Z",
"structure_string": "Nb8 Se4\n1.0\n1.726858 7.055728 0.000000\n-1.726858 7.055728 0.000000\n0.000000 0.371241 9.358618\nNb Se\n8 4\ndirect\n0.587321 0.587321 0.352865 Nb\n0.412679 0.412679 0.647135 Nb\n0.783518 0.783518 0.125115 Nb\n0.256729 0.256729 0.376807 Nb\n0.084363 0.084363 0.600737 Nb\n0.216482 0.216482 0.874885 Nb\n0.915637 0.915637 0.399263 Nb\n0.743271 0.743271 0.623193 Nb\n0.140270 0.140270 0.137901 Se\n0.574530 0.574530 0.815322 Se\n0.425470 0.425470 0.184678 Se\n0.859730 0.859730 0.862099 Se\n",
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"elements": [
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"density": 7.711559572552706,
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"volume": 228.0553019736143,
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"formula_full": "Nb8 Se4",
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"formula_anonymous": "AB2",
"energy": -102.83253487,
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{
"id": "mp-685041",
"created_at": "2022-09-04T14:41:35.608915Z",
"structure_string": "Ho16 Se24\n1.0\n-4.336842 4.336842 12.976876\n4.336842 -4.336842 12.976876\n4.336842 4.336842 -12.976876\nHo Se\n16 24\ndirect\n0.719652 0.594726 0.393758 Ho\n0.200968 0.325894 0.606242 Ho\n0.417838 0.917838 0.500000 Ho\n0.992212 0.625000 0.867212 Ho\n0.332162 0.332162 0.000000 Ho\n0.030348 0.924106 0.375074 Ho\n0.549032 0.655274 0.624926 Ho\n0.757788 0.125000 0.132788 Ho\n0.344726 0.969652 0.893758 Ho\n0.667838 0.667838 0.000000 Ho\n0.375000 0.242212 0.367212 Ho\n0.875000 0.007788 0.632788 Ho\n0.075894 0.450968 0.106242 Ho\n0.082162 0.582162 0.500000 Ho\n0.674106 0.280348 0.875074 Ho\n0.405274 0.799032 0.124926 Ho\n0.500146 0.254868 0.885539 Se\n0.711263 0.825824 0.746984 Se\n0.369329 0.614607 0.114461 Se\n0.249854 0.635393 0.254722 Se\n0.380671 0.995132 0.745278 Se\n0.671160 0.424176 0.385439 Se\n0.078840 0.964279 0.253016 Se\n0.846872 0.591248 0.902687 Se\n0.038737 0.285721 0.614561 Se\n0.055815 0.153128 0.744376 Se\n0.688561 0.944185 0.097313 Se\n0.575824 0.961263 0.246984 Se\n0.714279 0.328840 0.753016 Se\n0.004868 0.750146 0.385539 Se\n0.408752 0.311439 0.255624 Se\n0.174176 0.921160 0.885439 Se\n0.364607 0.619329 0.614461 Se\n0.385393 0.499854 0.754722 Se\n0.035721 0.288737 0.114561 Se\n0.903128 0.305815 0.244376 Se\n0.061439 0.658752 0.755624 Se\n0.341248 0.096872 0.402687 Se\n0.745132 0.630671 0.245278 Se\n0.694185 0.938561 0.597313 Se\n",
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{
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"created_at": "2022-09-04T14:47:19.501721Z",
"structure_string": "Mn1 Ni1\n1.0\n1.753567 -2.057947 0.000000\n1.753567 2.057947 0.000000\n0.000000 0.000000 3.390092\nMn Ni\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Ni\n",
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{
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"created_at": "2022-09-04T14:45:16.682482Z",
"structure_string": "Ba2 Ho1 Ta1 O6\n1.0\n-3.007086 3.007086 4.265594\n3.007086 -3.007086 4.265594\n3.007086 3.007086 -4.265594\nBa Ho Ta O\n2 1 1 6\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 Ta\n0.756117 0.716309 0.472425 O\n0.716309 0.243883 0.960192 O\n0.283691 0.756117 0.039808 O\n0.243883 0.283691 0.527575 O\n0.263636 0.263636 0.000000 O\n0.736364 0.736364 0.000000 O\n",
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"elements": [
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{
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"structure_string": "La1 P2 Pd2\n1.0\n-2.109033 2.109033 5.006664\n2.109033 -2.109033 5.006664\n2.109033 2.109033 -5.006664\nLa P Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.386560 0.386560 0.000000 P\n0.613440 0.613440 0.000000 P\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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{
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"structure_string": "Nd2 Pd4 O8\n1.0\n-2.970530 2.970530 5.137624\n2.970530 -2.970530 5.137624\n2.970530 2.970530 -5.137624\nNd Pd O\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Nd\n0.250000 0.750000 0.500000 Nd\n0.875000 0.125000 0.750000 Pd\n0.875000 0.625000 0.750000 Pd\n0.875000 0.125000 0.250000 Pd\n0.375000 0.125000 0.250000 Pd\n0.500095 0.453065 0.351326 O\n0.203065 0.351739 0.452970 O\n0.898770 0.750095 0.547030 O\n0.101739 0.148770 0.648674 O\n0.249905 0.796935 0.148674 O\n0.546935 0.898261 0.047030 O\n0.648261 0.101230 0.851326 O\n0.851230 0.499905 0.952970 O\n",
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"energy_uncorrected": -91.59069583,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 1.1405257,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:15.222000Z",
"spacegroup": 88
}
]
}