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{
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{
"id": "mp-617",
"created_at": "2022-09-04T14:41:22.080633Z",
"structure_string": "Pt1 O2\n1.0\n1.582060 -2.740209 0.000000\n1.582060 2.740209 0.000000\n0.000000 0.000000 4.727859\nPt O\n1 2\ndirect\n0.000000 0.000000 0.000000 Pt\n0.666667 0.333333 0.799544 O\n0.333333 0.666667 0.200456 O\n",
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"formula_full": "Pt1 O2",
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{
"id": "mp-686434",
"created_at": "2022-09-04T14:41:22.122498Z",
"structure_string": "Ca20 Mg20 P20 O84 F16\n1.0\n4.424246 3.284938 0.000000\n-4.424246 3.284938 0.000000\n0.000000 0.735898 65.318276\nCa Mg P O F\n20 20 20 84 16\ndirect\n0.137764 0.059775 0.899727 Ca\n0.740787 0.659203 0.799998 Ca\n0.338600 0.261258 0.699949 Ca\n0.938613 0.861418 0.599998 Ca\n0.538580 0.461420 0.500000 Ca\n0.262225 0.540224 0.850280 Ca\n0.138582 0.061387 0.400002 Ca\n0.859740 0.137580 0.749672 Ca\n0.738742 0.661400 0.300051 Ca\n0.461385 0.738581 0.649992 Ca\n0.340797 0.259213 0.200002 Ca\n0.061443 0.338600 0.549996 Ca\n0.940225 0.862236 0.100273 Ca\n0.661400 0.938557 0.450004 Ca\n0.539260 0.460740 0.000000 Ca\n0.261419 0.538615 0.350008 Ca\n0.862420 0.140260 0.250328 Ca\n0.459776 0.737775 0.149720 Ca\n0.059282 0.341065 0.050044 Ca\n0.658935 0.940718 0.949956 Ca\n0.699963 0.300025 0.874999 Mg\n0.497596 0.097886 0.825489 Mg\n0.301971 0.902363 0.774472 Mg\n0.099582 0.699183 0.724849 Mg\n0.899872 0.499943 0.674959 Mg\n0.700007 0.299954 0.624993 Mg\n0.499965 0.099979 0.574997 Mg\n0.299988 0.899975 0.524998 Mg\n0.100025 0.700012 0.475002 Mg\n0.900021 0.500035 0.425003 Mg\n0.700046 0.299993 0.375007 Mg\n0.500057 0.100128 0.325041 Mg\n0.300817 0.900418 0.275151 Mg\n0.097637 0.698029 0.225528 Mg\n0.902114 0.502404 0.174511 Mg\n0.699975 0.300037 0.125001 Mg\n0.498040 0.097650 0.075509 Mg\n0.302733 0.902745 0.024618 Mg\n0.097255 0.697267 0.975382 Mg\n0.902350 0.501960 0.924491 Mg\n0.920431 0.878146 0.850307 P\n0.521459 0.479395 0.749628 P\n0.121119 0.078874 0.649988 P\n0.721109 0.678869 0.549969 P\n0.479541 0.721798 0.899687 P\n0.321131 0.278891 0.450031 P\n0.079307 0.320688 0.799994 P\n0.921126 0.878881 0.350012 P\n0.678457 0.920829 0.699908 P\n0.520605 0.478541 0.250372 P\n0.278886 0.521127 0.599980 P\n0.121854 0.079569 0.149693 P\n0.878898 0.121102 0.500000 P\n0.721056 0.679510 0.050055 P\n0.478873 0.721114 0.400020 P\n0.320490 0.278944 0.949945 P\n0.079171 0.321543 0.300092 P\n0.679312 0.920693 0.200006 P\n0.278202 0.520459 0.100313 P\n0.879003 0.120997 0.000000 P\n0.268795 0.723213 0.915766 O\n0.976760 0.136063 0.861753 O\n0.864827 0.319874 0.815802 O\n0.925337 0.666471 0.866115 O\n0.661930 0.822938 0.839135 O\n0.576815 0.737950 0.760813 O\n0.465802 0.922120 0.715777 O\n0.486814 0.913132 0.799987 O\n0.523049 0.268687 0.765711 O\n0.263502 0.422935 0.738208 O\n0.738117 0.777139 0.910857 O\n0.175521 0.335698 0.661571 O\n0.474597 0.933591 0.883891 O\n0.066296 0.522454 0.615846 O\n0.122446 0.866340 0.665840 O\n0.423201 0.464053 0.888254 O\n0.864305 0.024449 0.638407 O\n0.334695 0.378372 0.811702 O\n0.775517 0.935781 0.561592 O\n0.080065 0.535251 0.784196 O\n0.131228 0.876782 0.834244 O\n0.666301 0.122470 0.515843 O\n0.722465 0.466220 0.565851 O\n0.021606 0.065330 0.788279 O\n0.464394 0.624488 0.538420 O\n0.935333 0.975191 0.711540 O\n0.375512 0.535606 0.461580 O\n0.677306 0.133471 0.684110 O\n0.732987 0.474294 0.733821 O\n0.266456 0.722499 0.415837 O\n0.322517 0.066460 0.465834 O\n0.624239 0.664238 0.688364 O\n0.064219 0.224483 0.438408 O\n0.535755 0.575488 0.611590 O\n0.975551 0.135695 0.361593 O\n0.277501 0.733544 0.584163 O\n0.333665 0.077453 0.634151 O\n0.866529 0.322694 0.315890 O\n0.922547 0.666335 0.365849 O\n0.224498 0.264336 0.588416 O\n0.664302 0.824479 0.338429 O\n0.135689 0.175512 0.511587 O\n0.577065 0.736498 0.261792 O\n0.877530 0.333699 0.484157 O\n0.933540 0.677483 0.534166 O\n0.464749 0.919935 0.215804 O\n0.525706 0.267013 0.266179 O\n0.824488 0.864311 0.488413 O\n0.262050 0.423185 0.239187 O\n0.735664 0.775502 0.411584 O\n0.177062 0.338070 0.160865 O\n0.477546 0.933704 0.384154 O\n0.533780 0.277535 0.434149 O\n0.066409 0.525403 0.116109 O\n0.086868 0.513186 0.200013 O\n0.123218 0.868772 0.165756 O\n0.424512 0.464245 0.388410 O\n0.863937 0.023240 0.138247 O\n0.335762 0.375761 0.311636 O\n0.778721 0.934849 0.061748 O\n0.077880 0.534198 0.284223 O\n0.133660 0.877554 0.334160 O\n0.669235 0.126379 0.016051 O\n0.720087 0.464956 0.065854 O\n0.024809 0.064667 0.288460 O\n0.465778 0.621918 0.038325 O\n0.934670 0.978394 0.211721 O\n0.378082 0.534222 0.961675 O\n0.680126 0.135173 0.184198 O\n0.731313 0.476951 0.234289 O\n0.319703 0.064305 0.965744 O\n0.621628 0.665305 0.188298 O\n0.065151 0.221279 0.938252 O\n0.535947 0.576799 0.111746 O\n0.276787 0.731205 0.084234 O\n0.313093 0.086942 0.050058 O\n0.333529 0.074663 0.133885 O\n0.222861 0.261883 0.089143 O\n0.138699 0.178486 0.011013 O\n0.873621 0.330765 0.983949 O\n0.913058 0.686907 0.949942 O\n0.935695 0.680297 0.034256 O\n0.821514 0.861301 0.988987 O\n0.535044 0.279913 0.934146 O\n0.884926 0.312748 0.899866 F\n0.515057 0.287154 0.850098 F\n0.085348 0.514630 0.699922 F\n0.113113 0.884822 0.749827 F\n0.685166 0.114814 0.599994 F\n0.714768 0.485203 0.649979 F\n0.285208 0.714792 0.500000 F\n0.314794 0.085151 0.549992 F\n0.885186 0.314834 0.400006 F\n0.914849 0.685206 0.450008 F\n0.485370 0.914652 0.300078 F\n0.514797 0.285232 0.350021 F\n0.115178 0.886887 0.250173 F\n0.687252 0.115074 0.100134 F\n0.712846 0.484943 0.149902 F\n0.286560 0.713440 0.000000 F\n",
"nsites": 160,
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"elements": [
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"density_atomic": 0.08427307276844648,
"volume": 1898.5898430406728,
"volume_molar": 7.145984550185774,
"formula_full": "Ca20 Mg20 P20 O84 F16",
"formula_reduced": "Ca5Mg5P5O21F4",
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"energy": -1150.76700894,
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"updated_at": "2021-11-28T01:35:15.984000Z",
"spacegroup": 5
},
{
"id": "mp-1212654",
"created_at": "2022-09-04T14:41:22.126969Z",
"structure_string": "La30 Ge18 O2\n1.0\n7.775464 -13.467498 0.000000\n7.775464 13.467498 0.000000\n0.000000 0.000000 6.895424\nLa Ge O\n30 18 2\ndirect\n0.343146 0.018351 0.517861 La\n0.981649 0.324795 0.517861 La\n0.656854 0.981649 0.017861 La\n0.981649 0.656854 0.517861 La\n0.675205 0.656854 0.517861 La\n0.018351 0.675205 0.017861 La\n0.675205 0.018351 0.517861 La\n0.018351 0.343146 0.017861 La\n0.324795 0.343146 0.017861 La\n0.324795 0.981649 0.017861 La\n0.343146 0.324795 0.517861 La\n0.656854 0.675205 0.017861 La\n0.586136 0.413864 0.780815 La\n0.586136 0.172272 0.780815 La\n0.413864 0.586136 0.280815 La\n0.827728 0.413864 0.780815 La\n0.413864 0.827728 0.280815 La\n0.172272 0.586136 0.280815 La\n0.917506 0.082494 0.795714 La\n0.917506 0.835013 0.795714 La\n0.082494 0.917506 0.295714 La\n0.164987 0.082494 0.795714 La\n0.082494 0.164987 0.295714 La\n0.835013 0.917506 0.295714 La\n0.253892 0.746108 0.730511 La\n0.253892 0.507784 0.730511 La\n0.746108 0.253892 0.230511 La\n0.492216 0.746108 0.730511 La\n0.746108 0.492216 0.230511 La\n0.507784 0.253892 0.230511 La\n0.132059 0.867941 0.738920 Ge\n0.132059 0.264117 0.738920 Ge\n0.867941 0.132059 0.238920 Ge\n0.735883 0.867941 0.738920 Ge\n0.867941 0.735883 0.238920 Ge\n0.264117 0.132059 0.238920 Ge\n0.799950 0.200050 0.805575 Ge\n0.799950 0.599899 0.805575 Ge\n0.200050 0.799950 0.305575 Ge\n0.400101 0.200050 0.805575 Ge\n0.200050 0.400101 0.305575 Ge\n0.599899 0.799950 0.305575 Ge\n0.466805 0.533195 0.752201 Ge\n0.466805 0.933610 0.752201 Ge\n0.533195 0.466805 0.252201 Ge\n0.066390 0.533195 0.752201 Ge\n0.533195 0.066390 0.252201 Ge\n0.933610 0.466805 0.252201 Ge\n0.333333 0.666667 0.505865 O\n0.666667 0.333333 0.005865 O\n",
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{
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"structure_string": "Nd6 Si4 Ni12\n1.0\n-4.462249 4.462249 4.462249\n4.462249 -4.462249 4.462249\n4.462249 4.462249 -4.462249\nNd Si Ni\n6 4 12\ndirect\n0.715515 0.715515 0.000000 Nd\n0.284485 0.000000 0.284485 Nd\n0.000000 0.284485 0.284485 Nd\n0.284485 0.284485 0.000000 Nd\n0.715515 0.000000 0.715515 Nd\n0.000000 0.715515 0.715515 Nd\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Si\n0.330696 0.330696 0.661393 Ni\n0.669304 0.000000 0.330696 Ni\n0.000000 0.669304 0.330696 Ni\n0.669304 0.330696 0.000000 Ni\n0.330696 0.661393 0.330696 Ni\n0.000000 0.330696 0.669304 Ni\n0.330696 0.669304 0.000000 Ni\n0.330696 0.000000 0.669304 Ni\n0.661393 0.330696 0.330696 Ni\n0.669304 0.669304 0.338607 Ni\n0.669304 0.338607 0.669304 Ni\n0.338607 0.669304 0.669304 Ni\n",
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{
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"structure_string": "Y8 Se12\n1.0\n0.000000 5.793051 12.320343\n4.133322 0.000000 12.320343\n4.133322 5.793051 0.000000\nY Se\n8 12\ndirect\n0.333635 0.333635 0.166365 Y\n0.166365 0.166365 0.333635 Y\n0.916365 0.916365 0.083635 Y\n0.083635 0.083635 0.916365 Y\n0.997624 0.997624 0.502376 Y\n0.502376 0.502376 0.997624 Y\n0.252376 0.252376 0.747624 Y\n0.747624 0.747624 0.252376 Y\n0.008400 0.491600 0.491600 Se\n0.491600 0.008400 0.008400 Se\n0.241600 0.758400 0.758400 Se\n0.758400 0.241600 0.241600 Se\n0.663767 0.174021 0.842237 Se\n0.842237 0.319974 0.663767 Se\n0.319974 0.842237 0.174021 Se\n0.174021 0.663767 0.319974 Se\n0.586233 0.075979 0.407763 Se\n0.407763 0.930026 0.586233 Se\n0.930026 0.407763 0.075979 Se\n0.075979 0.586233 0.930026 Se\n",
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{
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"structure_string": "Zn10 Si4 N12\n1.0\n5.230219 -0.066680 0.290233\n-2.932070 4.765420 0.000000\n-1.265141 -0.778417 13.277106\nZn Si N\n10 4 12\ndirect\n0.000000 0.543401 0.750000 Zn\n0.000000 0.456599 0.250000 Zn\n0.228995 0.849713 0.037540 Zn\n0.771005 0.620719 0.462460 Zn\n0.771005 0.150287 0.962460 Zn\n0.228995 0.379281 0.537540 Zn\n0.283744 0.209962 0.727346 Zn\n0.716256 0.926218 0.772654 Zn\n0.716256 0.790038 0.272654 Zn\n0.283744 0.073782 0.227346 Zn\n0.575830 0.031741 0.592907 Si\n0.424170 0.455911 0.907093 Si\n0.424170 0.968259 0.407093 Si\n0.575830 0.544089 0.092907 Si\n0.355962 0.906559 0.697474 N\n0.644038 0.550597 0.802526 N\n0.644038 0.093441 0.302526 N\n0.355962 0.449403 0.197474 N\n0.490665 0.222352 0.503263 N\n0.509335 0.731687 0.996737 N\n0.509335 0.777648 0.496737 N\n0.490665 0.268313 0.003263 N\n0.945867 0.230026 0.641299 N\n0.054133 0.284159 0.858701 N\n0.054133 0.769974 0.358701 N\n0.945867 0.715841 0.141299 N\n",
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{
"id": "mp-865977",
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"structure_string": "Lu1 Cd1 Ag2\n1.0\n0.000000 3.462352 3.462352\n3.462352 0.000000 3.462352\n3.462352 3.462352 0.000000\nLu Cd Ag\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
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