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{
"id": "mp-1219241",
"created_at": "2022-09-04T14:46:57.535943Z",
"structure_string": "Si2 Ir3\n1.0\n2.017557 -3.494511 0.000000\n2.017557 3.494511 0.000000\n0.000000 0.000000 5.446554\nSi Ir\n2 3\ndirect\n0.666667 0.333333 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.000000 0.000000 Ir\n0.333333 0.666667 0.266821 Ir\n0.333333 0.666667 0.733179 Ir\n",
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{
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"structure_string": "Te2 W2 N2 O1\n1.0\n-2.983883 3.989990 4.147199\n2.983883 -3.989990 4.147199\n2.983883 3.989990 -4.147199\nTe W N O\n2 2 2 1\ndirect\n0.328253 0.194408 0.866155 Te\n0.671747 0.537902 0.866155 Te\n0.769735 0.171883 0.941618 W\n0.230265 0.171883 0.402148 W\n0.754928 0.884576 0.639503 N\n0.245072 0.884576 0.129648 N\n0.000000 0.279772 0.279772 O\n",
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{
"id": "mp-782725",
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"structure_string": "Mn8 O8 F8\n1.0\n4.636717 0.000000 0.000000\n-0.182221 5.648843 0.000000\n-0.185935 -0.012522 10.308932\nMn O F\n8 8 8\ndirect\n0.024699 0.151011 0.374552 Mn\n0.954170 0.860501 0.627334 Mn\n0.977551 0.176375 0.875923 Mn\n0.026361 0.843108 0.134785 Mn\n0.529344 0.343340 0.116693 Mn\n0.460103 0.357082 0.621328 Mn\n0.479444 0.619816 0.874787 Mn\n0.514879 0.651143 0.372610 Mn\n0.801760 0.117313 0.043441 O\n0.814233 0.884087 0.293451 O\n0.681248 0.389848 0.782163 O\n0.705906 0.622535 0.543052 O\n0.282260 0.371193 0.962386 O\n0.266988 0.391485 0.453427 O\n0.318520 0.613797 0.204355 O\n0.174446 0.123224 0.710161 O\n0.745475 0.110059 0.533638 F\n0.721470 0.883843 0.801462 F\n0.773745 0.377422 0.280488 F\n0.773183 0.610422 0.030859 F\n0.204761 0.631277 0.711588 F\n0.242203 0.860708 0.964483 F\n0.287364 0.109220 0.219148 F\n0.239882 0.901191 0.467886 F\n",
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"spacegroup": 1
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{
"id": "mp-1202870",
"created_at": "2022-09-04T14:46:57.404029Z",
"structure_string": "Rb12 B12 O40\n1.0\n-8.188098 0.000000 0.000000\n0.000000 0.000000 -9.635685\n0.000000 -14.090960 0.000000\nRb B O\n12 12 40\ndirect\n0.941595 0.756198 0.000780 Rb\n0.058405 0.256198 0.999220 Rb\n0.558405 0.256198 0.500780 Rb\n0.441595 0.756198 0.499220 Rb\n0.518303 0.709787 0.780595 Rb\n0.481697 0.209787 0.219405 Rb\n0.981697 0.209787 0.280595 Rb\n0.018303 0.709787 0.719405 Rb\n0.511664 0.711352 0.217136 Rb\n0.488336 0.211352 0.782864 Rb\n0.988336 0.211352 0.717136 Rb\n0.011664 0.711352 0.282864 Rb\n0.274097 0.954516 0.909163 B\n0.725903 0.454516 0.090837 B\n0.225903 0.454516 0.409163 B\n0.774097 0.954516 0.590837 B\n0.268615 0.956343 0.091744 B\n0.731385 0.456343 0.908256 B\n0.231385 0.456343 0.591744 B\n0.768615 0.956343 0.408256 B\n0.535909 0.974561 0.002779 B\n0.464091 0.474561 0.997221 B\n0.964091 0.474561 0.502779 B\n0.035909 0.974561 0.497221 B\n0.452230 0.972708 0.915740 O\n0.547770 0.472708 0.084260 O\n0.047770 0.472708 0.415740 O\n0.952230 0.972708 0.584260 O\n0.225607 0.825608 0.864195 O\n0.774393 0.325608 0.135805 O\n0.274393 0.325608 0.364195 O\n0.725607 0.825608 0.635805 O\n0.200224 0.038340 0.834520 O\n0.799776 0.538340 0.165480 O\n0.299776 0.538340 0.334520 O\n0.700224 0.038340 0.665480 O\n0.190352 0.973203 0.999294 O\n0.809648 0.473203 0.000706 O\n0.309648 0.473203 0.499294 O\n0.690352 0.973203 0.500706 O\n0.192872 0.045868 0.162382 O\n0.807128 0.545868 0.837618 O\n0.307128 0.545868 0.662382 O\n0.692872 0.045868 0.337618 O\n0.214420 0.830842 0.138737 O\n0.785580 0.330842 0.861263 O\n0.285580 0.330842 0.638737 O\n0.714420 0.830842 0.361263 O\n0.447718 0.970762 0.087620 O\n0.552282 0.470762 0.912380 O\n0.052282 0.470762 0.587620 O\n0.947718 0.970762 0.412380 O\n0.701069 0.977627 0.003724 O\n0.298931 0.477627 0.996276 O\n0.798931 0.477627 0.503724 O\n0.201069 0.977627 0.496276 O\n0.194229 0.455660 0.838324 O\n0.805771 0.955660 0.161676 O\n0.305771 0.955660 0.338324 O\n0.694229 0.455660 0.661676 O\n0.168724 0.455626 0.162323 O\n0.831276 0.955626 0.837677 O\n0.331276 0.955626 0.662323 O\n0.668724 0.455626 0.337677 O\n",
"nsites": 64,
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"elements": [
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],
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"density": 2.681545346054268,
"density_atomic": 0.05756702231878176,
"volume": 1111.7476190725158,
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"formula_full": "Rb12 B12 O40",
"formula_reduced": "Rb3B3O10",
"formula_anonymous": "A3B3C10",
"energy": -393.24997256,
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},
{
"id": "mp-1041016",
"created_at": "2022-09-04T14:47:00.567734Z",
"structure_string": "Zn4 Cu8 Te8 O32\n1.0\n6.508722 0.000000 -0.343937\n0.000000 8.603045 0.000000\n-0.506336 0.000000 13.197024\nZn Cu Te O\n4 8 8 32\ndirect\n0.112097 0.145422 0.045318 Zn\n0.887903 0.854578 0.954682 Zn\n0.887903 0.645422 0.454682 Zn\n0.112097 0.354578 0.545318 Zn\n0.733930 0.187810 0.882289 Cu\n0.380435 0.061748 0.626325 Cu\n0.619565 0.938252 0.373675 Cu\n0.266070 0.812190 0.117711 Cu\n0.733930 0.312190 0.382289 Cu\n0.380435 0.438252 0.126325 Cu\n0.266070 0.687810 0.617711 Cu\n0.619565 0.561748 0.873675 Cu\n0.089863 0.452054 0.843560 Te\n0.089863 0.047946 0.343560 Te\n0.645998 0.110776 0.140453 Te\n0.910137 0.952054 0.656440 Te\n0.354002 0.889224 0.859547 Te\n0.354002 0.610776 0.359547 Te\n0.645998 0.389224 0.640453 Te\n0.910137 0.547946 0.156440 Te\n0.029129 0.242795 0.400793 O\n0.659368 0.022567 0.592973 O\n0.192332 0.572252 0.492854 O\n0.807668 0.072251 0.007146 O\n0.029129 0.257205 0.900793 O\n0.970871 0.757205 0.599207 O\n0.084308 0.108224 0.610406 O\n0.534676 0.910320 0.149278 O\n0.534676 0.589680 0.649278 O\n0.328349 0.873651 0.696292 O\n0.671651 0.373651 0.803708 O\n0.465324 0.089680 0.850722 O\n0.915692 0.891776 0.389594 O\n0.907108 0.542305 0.296647 O\n0.398205 0.280435 0.586285 O\n0.398205 0.219565 0.086285 O\n0.092892 0.042305 0.203353 O\n0.465324 0.410320 0.350722 O\n0.092892 0.457695 0.703353 O\n0.807668 0.427748 0.507146 O\n0.659368 0.477433 0.092973 O\n0.671651 0.126349 0.303708 O\n0.970871 0.742795 0.099207 O\n0.084308 0.391776 0.110406 O\n0.192332 0.927748 0.992854 O\n0.601795 0.780435 0.913715 O\n0.340632 0.977433 0.407027 O\n0.340632 0.522567 0.907027 O\n0.915692 0.608224 0.889594 O\n0.601795 0.719565 0.413715 O\n0.328349 0.626349 0.196292 O\n0.907108 0.957695 0.796647 O\n",
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"formula_full": "Zn4 Cu8 Te8 O32",
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{
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"structure_string": "Ti3 Pd5\n1.0\n3.331789 0.000000 0.000000\n0.000000 3.331789 0.000000\n0.000000 0.000000 11.603878\nTi Pd\n3 5\ndirect\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.858471 Ti\n0.500000 0.500000 0.141529 Ti\n0.000000 0.000000 0.500000 Pd\n0.000000 0.000000 0.755976 Pd\n0.000000 0.000000 0.244024 Pd\n0.500000 0.500000 0.625855 Pd\n0.500000 0.500000 0.374145 Pd\n",
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{
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"structure_string": "Ce6 Al2\n1.0\n3.355576 -5.812028 0.000000\n3.355576 5.812028 0.000000\n0.000000 0.000000 5.278436\nCe Al\n6 2\ndirect\n0.816283 0.632567 0.250000 Ce\n0.183717 0.816283 0.750000 Ce\n0.632567 0.816283 0.750000 Ce\n0.367433 0.183717 0.250000 Ce\n0.816283 0.183717 0.250000 Ce\n0.183717 0.367433 0.750000 Ce\n0.333333 0.666667 0.250000 Al\n0.666667 0.333333 0.750000 Al\n",
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{
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"structure_string": "Mn8 O2 F16\n1.0\n2.708700 4.770578 0.000000\n-2.708700 4.770578 0.000000\n0.000000 0.794456 14.994246\nMn O F\n8 2 16\ndirect\n0.297995 0.358066 0.533415 Mn\n0.667961 0.684155 0.178326 Mn\n0.358066 0.297995 0.033415 Mn\n0.666570 0.657508 0.986148 Mn\n0.657508 0.666570 0.486148 Mn\n0.323853 0.345552 0.319591 Mn\n0.345552 0.323853 0.819591 Mn\n0.684155 0.667961 0.678326 Mn\n0.442185 0.908894 0.078880 O\n0.908894 0.442185 0.578880 O\n0.361675 0.685323 0.573315 F\n0.016958 0.385212 0.923424 F\n0.418963 0.961097 0.754168 F\n0.685323 0.361675 0.073315 F\n0.385212 0.016958 0.423424 F\n0.000026 0.601956 0.419901 F\n0.024634 0.606498 0.741493 F\n0.961097 0.418963 0.254168 F\n0.378291 0.633784 0.241761 F\n0.387007 0.562077 0.927427 F\n0.616495 0.988547 0.587505 F\n0.601956 0.000026 0.919901 F\n0.606498 0.024634 0.241493 F\n0.562077 0.387007 0.427427 F\n0.988547 0.616495 0.087505 F\n0.633784 0.378291 0.741761 F\n",
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{
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"structure_string": "Nb4 Co4 B8\n1.0\n3.160192 0.000000 0.000000\n0.000000 5.971998 0.000000\n0.000000 0.000000 8.204053\nNb Co B\n4 4 8\ndirect\n0.250000 0.135891 0.867918 Nb\n0.750000 0.864109 0.132082 Nb\n0.250000 0.635891 0.632082 Nb\n0.750000 0.364109 0.367918 Nb\n0.750000 0.508788 0.887070 Co\n0.750000 0.008788 0.612930 Co\n0.250000 0.491212 0.112930 Co\n0.250000 0.991212 0.387070 Co\n0.250000 0.165392 0.170826 B\n0.750000 0.834608 0.829174 B\n0.250000 0.665392 0.329174 B\n0.750000 0.334608 0.670826 B\n0.250000 0.232422 0.577392 B\n0.750000 0.267578 0.077392 B\n0.250000 0.732422 0.922608 B\n0.750000 0.767578 0.422608 B\n",
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{
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"formula_full": "Fe6 O4 F8",
"formula_reduced": "Fe3(OF2)2",
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},
{
"id": "mp-1048116",
"created_at": "2022-09-04T14:46:58.995242Z",
"structure_string": "Ba2 Co3 O8\n1.0\n3.846696 0.000000 0.000000\n0.000000 3.846696 0.000000\n0.000000 0.000000 12.177581\nBa Co O\n2 3 8\ndirect\n0.500000 0.500000 0.172361 Ba\n0.500000 0.500000 0.827639 Ba\n0.000000 0.000000 0.336241 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.663759 Co\n0.000000 0.500000 0.348004 O\n0.500000 0.000000 0.348004 O\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.169703 O\n0.000000 0.500000 0.651996 O\n0.500000 0.000000 0.651996 O\n0.000000 0.000000 0.830297 O\n0.000000 0.500000 0.000000 O\n",
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"elements": [
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"density_atomic": 0.07214505911138594,
"volume": 180.19251990533527,
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"formula_full": "Ba2 Co3 O8",
"formula_reduced": "Ba2Co3O8",
"formula_anonymous": "A2B3C8",
"energy": -84.36712596,
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"updated_at": "2021-11-28T01:37:50.260000Z",
"spacegroup": 123
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{
"id": "mp-1096692",
"created_at": "2022-09-04T14:46:55.322345Z",
"structure_string": "Sr2 Zn1 Ga1\n1.0\n-6.302548 6.510251 8.885147\n6.302548 -6.510251 8.885147\n6.302548 6.510251 -8.885147\nSr Zn Ga\n2 1 1\ndirect\n0.732858 0.000000 0.732858 Sr\n0.267142 0.000000 0.267142 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Ga\n",
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"elements": [
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"density": 0.3534216325481737,
"density_atomic": 0.0027429727160563624,
"volume": 1458.2718874983545,
"volume_molar": 219.54796432164937,
"formula_full": "Sr2 Zn1 Ga1",
"formula_reduced": "Sr2ZnGa",
"formula_anonymous": "ABC2",
"energy": -2.82765398,
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"energy_above_hull": null,
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"energy_uncorrected": -2.82765398,
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"updated_at": "2021-11-28T01:37:50.268000Z",
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}
]
}