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{
"id": "mp-1080293",
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"structure_string": "Ce4 Se8\n1.0\n0.000000 6.068791 6.068791\n6.068791 0.000000 6.068791\n6.068791 6.068791 0.000000\nCe Se\n4 8\ndirect\n0.125000 0.125000 0.125000 Ce\n0.125000 0.125000 0.625000 Ce\n0.125000 0.625000 0.125000 Ce\n0.625000 0.125000 0.125000 Ce\n0.887872 0.887872 0.887872 Se\n0.887872 0.887872 0.336383 Se\n0.887872 0.336383 0.887872 Se\n0.336383 0.887872 0.887872 Se\n0.362128 0.362128 0.362128 Se\n0.362128 0.362128 0.913617 Se\n0.362128 0.913617 0.362128 Se\n0.913617 0.362128 0.362128 Se\n",
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{
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{
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"structure_string": "Nb5 Cu4 Si4\n1.0\n-5.122631 5.122631 1.806368\n5.122631 -5.122631 1.806368\n5.122631 5.122631 -1.806368\nNb Cu Si\n5 4 4\ndirect\n0.500000 0.500000 0.000000 Nb\n0.129170 0.804151 0.933321 Nb\n0.195849 0.129170 0.325019 Nb\n0.804151 0.870830 0.674981 Nb\n0.870830 0.195849 0.066679 Nb\n0.396317 0.917929 0.314246 Cu\n0.603683 0.082071 0.685754 Cu\n0.917929 0.603683 0.521612 Cu\n0.082071 0.396317 0.478388 Cu\n0.247374 0.559149 0.806523 Si\n0.440851 0.247374 0.688225 Si\n0.559149 0.752626 0.311775 Si\n0.752626 0.440851 0.193477 Si\n",
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{
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"structure_string": "Mg16 Pa1 Al12\n1.0\n5.287006 -7.622771 0.000000\n5.287006 7.622771 0.000000\n-5.703456 0.000000 7.316396\nMg Pa Al\n16 1 12\ndirect\n0.998231 0.998231 0.998231 Mg\n0.316632 0.316632 0.719637 Mg\n0.996803 0.996803 0.654851 Mg\n0.609562 0.609562 0.275206 Mg\n0.690759 0.391620 0.002458 Mg\n0.002458 0.690759 0.391620 Mg\n0.609562 0.275206 0.609562 Mg\n0.996803 0.654851 0.996803 Mg\n0.391620 0.002458 0.690759 Mg\n0.719637 0.316632 0.316632 Mg\n0.316632 0.719637 0.316632 Mg\n0.002458 0.391620 0.690759 Mg\n0.654851 0.996803 0.996803 Mg\n0.275206 0.609562 0.609562 Mg\n0.690759 0.002458 0.391620 Mg\n0.391620 0.690759 0.002458 Mg\n0.372288 0.372288 0.372288 Pa\n0.626861 0.626861 0.807194 Al\n0.809284 0.809284 0.170793 Al\n0.364977 0.186884 0.005067 Al\n0.807194 0.626861 0.626861 Al\n0.186884 0.005067 0.364977 Al\n0.364977 0.005067 0.186884 Al\n0.170793 0.809284 0.809284 Al\n0.809284 0.170793 0.809284 Al\n0.005067 0.364977 0.186884 Al\n0.005067 0.186884 0.364977 Al\n0.626861 0.807194 0.626861 Al\n0.186884 0.364977 0.005067 Al\n",
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{
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"created_at": "2022-09-04T14:42:52.014969Z",
"structure_string": "V2 Bi8 O17\n1.0\n1.858441 3.751163 0.000000\n-1.858441 3.751163 0.000000\n0.000000 2.655044 32.067603\nV Bi O\n2 8 17\ndirect\n0.704933 0.704933 0.609510 V\n0.309525 0.309525 0.786337 V\n0.005076 0.005076 0.974703 Bi\n0.363994 0.363994 0.091059 Bi\n0.592915 0.592915 0.193647 Bi\n0.947420 0.947420 0.308772 Bi\n0.193820 0.193820 0.409682 Bi\n0.537842 0.537842 0.522714 Bi\n0.143632 0.143632 0.698470 Bi\n0.755398 0.755398 0.874711 Bi\n0.606949 0.606949 0.124614 O\n0.959856 0.959856 0.056149 O\n0.268203 0.268203 0.192625 O\n0.195135 0.195135 0.341381 O\n0.545259 0.545259 0.274214 O\n0.870618 0.870618 0.407601 O\n0.799395 0.799395 0.555731 O\n0.155060 0.155060 0.490623 O\n0.182438 0.182438 0.622691 O\n0.492295 0.492295 0.596463 O\n0.404560 0.404560 0.731711 O\n0.769413 0.769413 0.668014 O\n0.786831 0.786831 0.800120 O\n0.097181 0.097181 0.774139 O\n0.014861 0.014861 0.906013 O\n0.374827 0.374827 0.843727 O\n0.681368 0.681368 0.972184 O\n",
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{
"id": "mp-1678",
"created_at": "2022-09-04T14:42:50.668615Z",
"structure_string": "Pu1 Rh3\n1.0\n4.007394 0.000000 0.000000\n0.000000 4.007394 0.000000\n0.000000 0.000000 4.007394\nPu Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
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{
"id": "mp-1094575",
"created_at": "2022-09-04T14:42:51.168305Z",
"structure_string": "Li3 Mg3\n1.0\n1.599724 -7.948327 0.000000\n1.599724 7.948327 0.000000\n0.000000 0.000000 5.036497\nLi Mg\n3 3\ndirect\n0.998595 0.001405 0.000000 Li\n0.665244 0.334756 0.000000 Li\n0.111614 0.888386 0.500000 Li\n0.332475 0.667525 0.000000 Mg\n0.449959 0.550041 0.500000 Mg\n0.775446 0.224554 0.500000 Mg\n",
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{
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"structure_string": "Mg12 Cu2 Ni2\n1.0\n4.724748 0.000000 0.000000\n0.000000 6.136609 0.000000\n0.000000 0.000000 10.238428\nMg Cu Ni\n12 2 2\ndirect\n0.500000 0.250759 0.584617 Mg\n0.500000 0.749241 0.584617 Mg\n0.000000 0.245975 0.409506 Mg\n0.000000 0.754025 0.409506 Mg\n0.000000 0.000000 0.671841 Mg\n0.000000 0.000000 0.174127 Mg\n0.500000 0.750759 0.084617 Mg\n0.500000 0.249241 0.084617 Mg\n0.000000 0.745975 0.909506 Mg\n0.000000 0.254025 0.909506 Mg\n0.000000 0.500000 0.171841 Mg\n0.000000 0.500000 0.674127 Mg\n0.500000 0.000000 0.832840 Cu\n0.500000 0.500000 0.332840 Cu\n0.500000 0.000000 0.332950 Ni\n0.500000 0.500000 0.832950 Ni\n",
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{
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{
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{
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"structure_string": "Ca2 P4 H12 O14\n1.0\n6.837467 0.000000 0.000000\n0.717554 7.093265 0.000000\n0.723077 2.926712 7.584386\nCa P H O\n2 4 12 14\ndirect\n0.640810 0.631911 0.263733 Ca\n0.359190 0.368089 0.736267 Ca\n0.743983 0.097299 0.309400 P\n0.256017 0.902701 0.690600 P\n0.186707 0.543901 0.283002 P\n0.813293 0.456099 0.716998 P\n0.175534 0.140560 0.109332 H\n0.824466 0.859440 0.890668 H\n0.405680 0.109060 0.126732 H\n0.594320 0.890940 0.873268 H\n0.980227 0.881490 0.264376 H\n0.019773 0.118510 0.735624 H\n0.738127 0.071302 0.488971 H\n0.261873 0.928698 0.511029 H\n0.148990 0.346987 0.300583 H\n0.851010 0.653013 0.699417 H\n0.302628 0.635984 0.988580 H\n0.697372 0.364016 0.011420 H\n0.311666 0.539626 0.429766 O\n0.713853 0.324695 0.206273 O\n0.399293 0.036287 0.719378 O\n0.600707 0.963713 0.280622 O\n0.035004 0.972474 0.736880 O\n0.964996 0.027526 0.263120 O\n0.698401 0.815232 0.954159 O\n0.301599 0.184768 0.045841 O\n0.989157 0.667983 0.261651 O\n0.010843 0.332017 0.738349 O\n0.333057 0.624673 0.114163 O\n0.666943 0.375327 0.885837 O\n0.286147 0.675305 0.793727 O\n0.688334 0.460374 0.570234 O\n",
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{
"id": "mp-754891",
"created_at": "2022-09-04T14:42:54.321966Z",
"structure_string": "Zr10 N10 O4\n1.0\n1.559699 5.287508 0.000000\n-1.559699 5.287508 0.000000\n0.000000 5.060907 17.831832\nZr N O\n10 10 4\ndirect\n0.700309 0.700309 0.845840 Zr\n0.889513 0.889513 0.459032 Zr\n0.295930 0.295930 0.654334 Zr\n0.989296 0.989296 0.246407 Zr\n0.109061 0.109061 0.039174 Zr\n0.886074 0.886074 0.959874 Zr\n0.998846 0.998846 0.748718 Zr\n0.698441 0.698441 0.349152 Zr\n0.114185 0.114185 0.537180 Zr\n0.307422 0.307422 0.148007 Zr\n0.503939 0.503939 0.994860 N\n0.654829 0.654829 0.721373 N\n0.738169 0.738169 0.571792 N\n0.953546 0.953546 0.141951 N\n0.266546 0.266546 0.922889 N\n0.341267 0.341267 0.774854 N\n0.506960 0.506960 0.494553 N\n0.737747 0.737747 0.072511 N\n0.265537 0.265537 0.424956 N\n0.338815 0.338815 0.276909 N\n0.046125 0.046125 0.353226 O\n0.954791 0.954791 0.641430 O\n0.654609 0.654609 0.224858 O\n0.045491 0.045491 0.854191 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 6.302516932458324,
"density_atomic": 0.08160061858957941,
"volume": 294.1154174420052,
"volume_molar": 7.380018514674644,
"formula_full": "Zr10 N10 O4",
"formula_reduced": "Zr5N5O2",
"formula_anonymous": "A2B5C5",
"energy": -241.44423169000004,
"energy_per_atom": -10.060176320416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.08623169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.725000Z",
"spacegroup": 8
}
]
}