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{
"id": "mp-754586",
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{
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{
"id": "mp-1227668",
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"structure_string": "Ca10 Zr8 Ti2 Ge10 O50\n1.0\n0.065953 -4.599815 -3.521170\n-13.648163 -13.764739 15.980361\n-6.863162 -0.009799 -3.926883\nCa Zr Ti Ge O\n10 8 2 10 50\ndirect\n0.706619 0.880764 0.463828 Ca\n0.105025 0.079549 0.064947 Ca\n0.498166 0.279216 0.675278 Ca\n0.899090 0.479560 0.274347 Ca\n0.299810 0.680470 0.874304 Ca\n0.293381 0.119236 0.536172 Ca\n0.700190 0.319530 0.125696 Ca\n0.100910 0.520440 0.725653 Ca\n0.501834 0.720784 0.324722 Ca\n0.894975 0.920451 0.935053 Ca\n0.100160 0.299143 0.399726 Zr\n0.500000 0.500000 0.000000 Zr\n0.899840 0.700857 0.600274 Zr\n0.000000 0.000000 0.500000 Zr\n0.403128 0.198289 0.099474 Zr\n0.800152 0.399811 0.699696 Zr\n0.199848 0.600189 0.300304 Zr\n0.596872 0.801711 0.900526 Zr\n0.299808 0.900803 0.200060 Ti\n0.700192 0.099197 0.799940 Ti\n0.004423 0.787638 0.177692 Ge\n0.199386 0.385819 0.977313 Ge\n0.599761 0.586100 0.577117 Ge\n0.405441 0.985335 0.783254 Ge\n0.800419 0.183664 0.383186 Ge\n0.199581 0.816336 0.616814 Ge\n0.400239 0.413900 0.422883 Ge\n0.800614 0.614181 0.022687 Ge\n0.594559 0.014665 0.216746 Ge\n0.995577 0.212362 0.822308 Ge\n0.544118 0.869231 0.029113 O\n0.768931 0.468508 0.813238 O\n0.168076 0.668733 0.414572 O\n0.943846 0.068066 0.625869 O\n0.367396 0.267434 0.211005 O\n0.632604 0.732566 0.788995 O\n0.831924 0.331267 0.585428 O\n0.231069 0.531492 0.186762 O\n0.056154 0.931934 0.374131 O\n0.455882 0.130769 0.970887 O\n0.813560 0.765956 0.062827 O\n0.012518 0.362620 0.862831 O\n0.412810 0.562853 0.462646 O\n0.209525 0.965554 0.668761 O\n0.608739 0.162346 0.268587 O\n0.391261 0.837654 0.731413 O\n0.587190 0.437147 0.537354 O\n0.987482 0.637380 0.137169 O\n0.790475 0.034446 0.331239 O\n0.186440 0.234044 0.937173 O\n0.246768 0.960468 0.010386 O\n0.438887 0.563103 0.803841 O\n0.839246 0.763863 0.403309 O\n0.646710 0.159266 0.611120 O\n0.039100 0.362583 0.204016 O\n0.960900 0.637417 0.795984 O\n0.160754 0.236137 0.596691 O\n0.561113 0.436897 0.196159 O\n0.353290 0.840734 0.388880 O\n0.753232 0.039532 0.989614 O\n0.192043 0.744663 0.635888 O\n0.390218 0.342522 0.440478 O\n0.790646 0.542905 0.041066 O\n0.580351 0.942958 0.233109 O\n0.979136 0.140961 0.837169 O\n0.020864 0.859039 0.162831 O\n0.209354 0.457095 0.958934 O\n0.609782 0.657478 0.559522 O\n0.419649 0.057042 0.766891 O\n0.807957 0.255337 0.364112 O\n0.903983 0.841288 0.701561 O\n0.106241 0.439920 0.498880 O\n0.506148 0.640040 0.098713 O\n0.303097 0.041561 0.302235 O\n0.705568 0.240269 0.899424 O\n0.294432 0.759731 0.100576 O\n0.493852 0.359960 0.901287 O\n0.893759 0.560080 0.501120 O\n0.696903 0.958439 0.697765 O\n0.096017 0.158712 0.298439 O\n",
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"formula_full": "Ca10 Zr8 Ti2 Ge10 O50",
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{
"id": "mp-1203141",
"created_at": "2022-09-04T14:42:53.099583Z",
"structure_string": "Lu6 Ge26 Os8\n1.0\n9.016463 0.000000 0.000000\n0.000000 9.016463 0.000000\n0.000000 0.000000 9.016463\nLu Ge Os\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Lu\n0.500000 0.250000 0.000000 Lu\n0.750000 0.000000 0.500000 Lu\n0.000000 0.500000 0.250000 Lu\n0.500000 0.750000 0.000000 Lu\n0.250000 0.000000 0.500000 Lu\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.802668 0.354816 0.500000 Ge\n0.645184 0.500000 0.802668 Ge\n0.500000 0.197332 0.645184 Ge\n0.197332 0.645184 0.500000 Ge\n0.354816 0.500000 0.197332 Ge\n0.500000 0.802668 0.354816 Ge\n0.802668 0.645184 0.500000 Ge\n0.645184 0.500000 0.197332 Ge\n0.197332 0.354816 0.500000 Ge\n0.354816 0.500000 0.802668 Ge\n0.500000 0.802668 0.645184 Ge\n0.500000 0.197332 0.354816 Ge\n0.302668 0.000000 0.854816 Ge\n0.145184 0.302668 0.000000 Ge\n0.000000 0.145184 0.697332 Ge\n0.697332 0.000000 0.145184 Ge\n0.854816 0.697332 0.000000 Ge\n0.000000 0.854816 0.302668 Ge\n0.302668 0.000000 0.145184 Ge\n0.145184 0.697332 0.000000 Ge\n0.697332 0.000000 0.854816 Ge\n0.854816 0.302668 0.000000 Ge\n0.000000 0.145184 0.302668 Ge\n0.000000 0.854816 0.697332 Ge\n0.750000 0.250000 0.750000 Os\n0.250000 0.750000 0.250000 Os\n0.750000 0.750000 0.250000 Os\n0.250000 0.250000 0.750000 Os\n0.250000 0.750000 0.750000 Os\n0.750000 0.250000 0.250000 Os\n0.250000 0.250000 0.250000 Os\n0.750000 0.750000 0.750000 Os\n",
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{
"id": "mp-772675",
"created_at": "2022-09-04T14:42:53.113472Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.813615 0.000000 0.000000\n-4.891101 8.518466 0.000000\n-0.096809 -0.128488 13.980471\nLi V P O\n12 6 16 58\ndirect\n0.675832 0.905012 0.562274 Li\n0.231761 0.323982 0.564613 Li\n0.342152 0.664188 0.885494 Li\n0.092380 0.328267 0.059931 Li\n0.227415 0.907625 0.059349 Li\n0.908361 0.227100 0.440826 Li\n0.092163 0.768960 0.561677 Li\n0.902512 0.671680 0.938315 Li\n0.659342 0.329324 0.111808 Li\n0.770591 0.678315 0.436948 Li\n0.318440 0.090169 0.442154 Li\n0.958325 0.011844 0.990711 Li\n0.001954 0.431461 0.252246 V\n0.999549 0.567994 0.748120 V\n0.571459 0.002474 0.753385 V\n0.435873 0.998985 0.246688 V\n0.566030 0.570223 0.245126 V\n0.438209 0.431588 0.754817 V\n0.692250 0.779299 0.839665 P\n0.682276 0.914039 0.342220 P\n0.237566 0.320376 0.344802 P\n0.330388 0.664516 0.125968 P\n0.334882 0.665393 0.629207 P\n0.093160 0.318117 0.844616 P\n0.912846 0.230945 0.660824 P\n0.227039 0.909120 0.843809 P\n0.778411 0.086716 0.157815 P\n0.088639 0.769497 0.341207 P\n0.907235 0.679147 0.157942 P\n0.667140 0.334203 0.370212 P\n0.672848 0.338116 0.872906 P\n0.764608 0.678878 0.654443 P\n0.316414 0.084246 0.660277 P\n0.308034 0.222621 0.158257 P\n0.754873 0.755346 0.563264 O\n0.668399 0.750370 0.338472 O\n0.793801 0.003791 0.074170 O\n0.662021 0.919959 0.837589 O\n0.528822 0.628485 0.834634 O\n0.479125 0.671049 0.168760 O\n0.385019 0.478509 0.322728 O\n0.203689 0.217647 0.078587 O\n0.258761 0.341923 0.838987 O\n0.487776 0.814438 0.667869 O\n0.521685 0.900268 0.322551 O\n0.333623 0.516616 0.673688 O\n0.325530 0.665812 0.018439 O\n0.328865 0.657843 0.522432 O\n0.183512 0.513719 0.163810 O\n0.373486 0.890690 0.830938 O\n0.327506 0.816201 0.165289 O\n0.087649 0.335766 0.342792 O\n0.000185 0.209951 0.751656 O\n0.002317 0.245654 0.570757 O\n0.009732 0.232382 0.933162 O\n0.105018 0.480573 0.830424 O\n0.186690 0.672236 0.668359 O\n0.920319 0.259847 0.163049 O\n0.098937 0.619583 0.320132 O\n0.252006 0.916280 0.341453 O\n0.797902 0.011279 0.256144 O\n0.755756 0.999990 0.434612 O\n0.239956 0.994413 0.569363 O\n0.747929 0.084160 0.659156 O\n0.901316 0.380701 0.679370 O\n0.079273 0.740938 0.837361 O\n0.815693 0.326811 0.333387 O\n0.890926 0.515741 0.171190 O\n0.995891 0.763399 0.069535 O\n0.998651 0.752556 0.431131 O\n0.996872 0.787851 0.250158 O\n0.916490 0.666413 0.657432 O\n0.672728 0.193020 0.830551 O\n0.626880 0.100434 0.166092 O\n0.817615 0.491865 0.835892 O\n0.669449 0.344037 0.979957 O\n0.661408 0.330326 0.476870 O\n0.671385 0.484015 0.328334 O\n0.474449 0.090787 0.680305 O\n0.516449 0.183365 0.325289 O\n0.740685 0.658227 0.160425 O\n0.784993 0.796063 0.741594 O\n0.798422 0.793133 0.921232 O\n0.619756 0.520346 0.672743 O\n0.523677 0.338998 0.828422 O\n0.472853 0.371238 0.168016 O\n0.332645 0.078982 0.155873 O\n0.219409 0.986803 0.933714 O\n0.207618 0.995790 0.751072 O\n0.334478 0.248314 0.659943 O\n0.250191 0.248290 0.437088 O\n0.217212 0.203223 0.259009 O\n",
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{
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"structure_string": "Fe2 P2 H12 N2 O10\n1.0\n-0.047929 -0.007667 4.858847\n5.704868 0.002781 -0.053378\n0.003874 9.036016 -0.013070\nFe P H N O\n2 2 12 2 10\ndirect\n0.007484 0.999268 0.977482 Fe\n0.503721 0.499360 0.022985 Fe\n0.073654 0.499093 0.804083 P\n0.576306 0.001474 0.195419 P\n0.809482 0.499988 0.544141 H\n0.308059 0.999616 0.455308 H\n0.452940 0.498128 0.548423 H\n0.951089 0.998402 0.451081 H\n0.624831 0.651239 0.415868 H\n0.622212 0.352390 0.413672 H\n0.122695 0.851479 0.585285 H\n0.126127 0.150252 0.583935 H\n0.083493 0.638776 0.193015 H\n0.062450 0.364125 0.189609 H\n0.568723 0.863473 0.810964 H\n0.580375 0.138312 0.808981 H\n0.627696 0.500142 0.479886 N\n0.127446 0.000188 0.519604 N\n0.764522 0.497206 0.833840 O\n0.266174 0.997145 0.165362 O\n0.126683 0.499306 0.634166 O\n0.628116 0.992600 0.365536 O\n0.194089 0.496922 0.203367 O\n0.695032 0.999250 0.796039 O\n0.225138 0.714991 0.879208 O\n0.216538 0.281436 0.877905 O\n0.722468 0.789886 0.117413 O\n0.721858 0.225555 0.127424 O\n",
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{
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"formation_energy_per_atom": null,
"energy_uncorrected": -73.00818936,
"band_gap": 0.0095,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001905,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:54.435000Z",
"spacegroup": 62
}
]
}