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{
"id": "mp-1211762",
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"structure_string": "K4 Pd2 O8\n1.0\n6.927911 0.000000 0.000000\n0.000000 5.376794 0.000000\n0.000000 2.161185 6.968506\nK Pd O\n4 2 8\ndirect\n0.968554 0.678665 0.421192 K\n0.468554 0.321335 0.578808 K\n0.847753 0.328645 0.088043 K\n0.347753 0.671355 0.911957 K\n0.419452 0.988522 0.240859 Pd\n0.919452 0.011478 0.759141 Pd\n0.587878 0.708140 0.258393 O\n0.087878 0.291860 0.741607 O\n0.339434 0.851573 0.503415 O\n0.839434 0.148427 0.496585 O\n0.979330 0.827967 0.015835 O\n0.479330 0.172033 0.984165 O\n0.737599 0.746023 0.747460 O\n0.237599 0.253977 0.252540 O\n",
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{
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{
"id": "mp-754604",
"created_at": "2022-09-04T14:48:03.620437Z",
"structure_string": "Ba2 Be2 P2 O8 F2\n1.0\n3.491932 3.484874 0.000000\n-3.491932 3.484874 0.000000\n0.000000 3.427912 8.482948\nBa Be P O F\n2 2 2 8 2\ndirect\n0.000495 0.750461 0.999396 Ba\n0.750461 0.000495 0.499396 Ba\n0.167390 0.400975 0.663538 Be\n0.400975 0.167390 0.163538 Be\n0.582809 0.312239 0.834493 P\n0.312239 0.582809 0.334493 P\n0.840141 0.485995 0.703018 O\n0.602324 0.354068 0.994984 O\n0.999169 0.583018 0.341022 O\n0.306910 0.436118 0.801321 O\n0.354068 0.602324 0.494984 O\n0.583018 0.999169 0.841022 O\n0.436118 0.306910 0.301321 O\n0.485995 0.840141 0.203018 O\n0.173642 0.086953 0.651798 F\n0.086953 0.173642 0.151798 F\n",
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"formula_full": "Ba2 Be2 P2 O8 F2",
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},
{
"id": "mp-780785",
"created_at": "2022-09-04T14:48:03.636785Z",
"structure_string": "Li8 Fe7 Co1 P12 O48\n1.0\n8.663375 0.000000 0.000000\n0.008968 8.792683 0.000000\n0.001458 0.006786 12.224600\nLi Fe Co P O\n8 7 1 12 48\ndirect\n0.782770 0.277855 0.181266 Li\n0.782629 0.222363 0.818669 Li\n0.717787 0.777849 0.319072 Li\n0.716955 0.722225 0.681213 Li\n0.283095 0.277703 0.318799 Li\n0.282715 0.222838 0.681314 Li\n0.216918 0.777957 0.181152 Li\n0.217334 0.721837 0.818422 Li\n0.750628 0.040618 0.612889 Fe\n0.751312 0.458538 0.387248 Fe\n0.749138 0.958943 0.112826 Fe\n0.749265 0.541081 0.887233 Fe\n0.250543 0.459151 0.112338 Fe\n0.250895 0.040571 0.887336 Fe\n0.249548 0.959054 0.387219 Fe\n0.247923 0.541482 0.611575 Co\n0.962302 0.749385 0.499824 P\n0.539574 0.249992 0.999977 P\n0.460179 0.750010 0.000143 P\n0.039614 0.250711 0.499679 P\n0.894060 0.606871 0.147106 P\n0.893902 0.893158 0.852868 P\n0.604142 0.395170 0.646521 P\n0.605876 0.106955 0.353062 P\n0.394131 0.892623 0.646287 P\n0.393862 0.607477 0.353590 P\n0.105526 0.393074 0.851892 P\n0.105967 0.107004 0.147115 P\n0.943811 0.357869 0.428867 O\n0.944230 0.143266 0.571390 O\n0.927073 0.104575 0.155925 O\n0.926741 0.395767 0.843392 O\n0.854667 0.835875 0.580527 O\n0.853587 0.661203 0.421462 O\n0.843600 0.566180 0.030695 O\n0.843481 0.933758 0.969339 O\n0.837611 0.767673 0.180136 O\n0.837442 0.732474 0.819956 O\n0.825457 0.486075 0.225904 O\n0.825393 0.014364 0.774055 O\n0.674356 0.985917 0.274191 O\n0.673363 0.514547 0.725883 O\n0.659580 0.233237 0.680022 O\n0.662351 0.267620 0.320020 O\n0.655406 0.434172 0.530255 O\n0.656829 0.065956 0.469592 O\n0.647959 0.162389 0.079367 O\n0.647928 0.337650 0.920770 O\n0.572810 0.894637 0.655982 O\n0.572554 0.604603 0.344729 O\n0.556595 0.857314 0.071169 O\n0.556553 0.642574 0.928869 O\n0.443129 0.357434 0.071206 O\n0.443307 0.142817 0.928836 O\n0.424395 0.397841 0.655388 O\n0.427036 0.104431 0.344093 O\n0.352050 0.662182 0.079379 O\n0.351984 0.837633 0.920597 O\n0.343490 0.933475 0.530376 O\n0.343753 0.565385 0.470291 O\n0.337248 0.767628 0.319942 O\n0.336837 0.730520 0.679760 O\n0.326454 0.485856 0.274803 O\n0.325358 0.012786 0.725709 O\n0.174309 0.986218 0.226005 O\n0.174952 0.514459 0.773652 O\n0.162619 0.267906 0.179937 O\n0.162632 0.232152 0.819606 O\n0.156263 0.434079 0.968295 O\n0.156680 0.066353 0.030704 O\n0.148857 0.338250 0.580207 O\n0.148235 0.162653 0.420922 O\n0.072944 0.895630 0.844067 O\n0.073094 0.604067 0.156088 O\n0.057484 0.857167 0.428984 O\n0.058920 0.640884 0.572023 O\n",
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"volume": 931.2004710666191,
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"formula_full": "Li8 Fe7 Co1 P12 O48",
"formula_reduced": "Li8Fe7Co(PO4)12",
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"energy": -565.01664452,
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"spacegroup": 1
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{
"id": "mp-555026",
"created_at": "2022-09-04T14:48:03.638113Z",
"structure_string": "Al10 F30\n1.0\n11.630124 0.000000 0.000000\n0.000000 11.630124 0.000000\n0.000000 0.000000 3.640730\nAl F\n10 30\ndirect\n0.424353 0.707993 0.000000 Al\n0.707993 0.575647 0.000000 Al\n0.207993 0.924353 0.000000 Al\n0.292007 0.424353 0.000000 Al\n0.792007 0.075647 0.000000 Al\n0.924353 0.792007 0.000000 Al\n0.075647 0.207993 0.000000 Al\n0.575647 0.292007 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000047 0.344558 0.000000 F\n0.358772 0.567419 0.000000 F\n0.923290 0.792106 0.500000 F\n0.715169 0.215169 0.000000 F\n0.292106 0.423290 0.500000 F\n0.067419 0.858772 0.000000 F\n0.432581 0.358772 0.000000 F\n0.284831 0.784831 0.000000 F\n0.784831 0.715169 0.000000 F\n0.844558 0.500047 0.000000 F\n0.707894 0.576710 0.500000 F\n0.076710 0.207894 0.500000 F\n0.567419 0.641228 0.000000 F\n0.155442 0.499953 0.000000 F\n0.641228 0.432581 0.000000 F\n0.499953 0.844558 0.000000 F\n0.576710 0.292106 0.500000 F\n0.141228 0.067419 0.000000 F\n0.932581 0.141228 0.000000 F\n0.423290 0.707894 0.500000 F\n0.500000 0.000000 0.500000 F\n0.655442 0.000047 0.000000 F\n0.500047 0.155442 0.000000 F\n0.792106 0.076710 0.500000 F\n0.858772 0.932581 0.000000 F\n0.344558 0.999953 0.000000 F\n0.207894 0.923290 0.500000 F\n0.999953 0.655442 0.000000 F\n0.215169 0.284831 0.000000 F\n0.000000 0.500000 0.500000 F\n",
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{
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"structure_string": "Hg16 As4 I20\n1.0\n6.194732 -6.255108 0.000000\n6.194732 6.255108 0.000000\n0.000000 0.000000 20.550561\nHg As I\n16 4 20\ndirect\n0.942854 0.734322 0.827843 Hg\n0.446938 0.553062 0.829343 Hg\n0.265456 0.734544 0.670938 Hg\n0.057146 0.265678 0.172157 Hg\n0.765456 0.234544 0.829062 Hg\n0.557146 0.765678 0.327843 Hg\n0.265678 0.057146 0.827843 Hg\n0.442854 0.234322 0.672157 Hg\n0.553062 0.446938 0.170657 Hg\n0.234544 0.765456 0.170938 Hg\n0.053062 0.946938 0.329343 Hg\n0.946938 0.053062 0.670657 Hg\n0.734322 0.942854 0.172157 Hg\n0.734544 0.265456 0.329062 Hg\n0.234322 0.442854 0.327843 Hg\n0.765678 0.557146 0.672157 Hg\n0.893954 0.106046 0.250463 As\n0.106046 0.893954 0.749537 As\n0.393954 0.606046 0.249537 As\n0.606046 0.393954 0.750463 As\n0.072650 0.927350 0.083742 I\n0.787320 0.212680 0.582492 I\n0.931260 0.709221 0.582579 I\n0.572650 0.427350 0.416258 I\n0.890210 0.609790 0.250000 I\n0.709221 0.931260 0.417421 I\n0.427350 0.572650 0.583742 I\n0.209221 0.431260 0.082579 I\n0.609790 0.890210 0.750000 I\n0.068740 0.290779 0.417421 I\n0.290779 0.068740 0.582579 I\n0.109790 0.390210 0.750000 I\n0.927350 0.072650 0.916258 I\n0.712680 0.287320 0.082492 I\n0.212680 0.787320 0.417508 I\n0.431260 0.209221 0.917421 I\n0.287320 0.712680 0.917508 I\n0.568740 0.790779 0.082579 I\n0.390210 0.109790 0.250000 I\n0.790779 0.568740 0.917421 I\n",
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{
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{
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"structure_string": "La2 Co2 O6\n1.0\n4.796289 0.001237 2.640827\n1.568322 4.526314 2.637378\n0.006039 -0.003970 5.441022\nLa Co O\n2 2 6\ndirect\n0.748120 0.750384 0.251772 La\n0.251880 0.249617 0.748228 La\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.246339 0.692236 0.316668 O\n0.753661 0.307765 0.683331 O\n0.821021 0.241772 0.192254 O\n0.178979 0.758229 0.807746 O\n0.693990 0.819124 0.737019 O\n0.306010 0.180876 0.262981 O\n",
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{
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},
{
"id": "mp-640052",
"created_at": "2022-09-04T14:48:03.650589Z",
"structure_string": "Cs8 Ag4 Br12\n1.0\n4.820438 0.000000 0.000000\n0.000000 14.089742 0.000000\n0.000000 0.000000 14.656885\nCs Ag Br\n8 4 12\ndirect\n0.750000 0.988574 0.825945 Cs\n0.250000 0.172446 0.519065 Cs\n0.750000 0.827554 0.480935 Cs\n0.750000 0.488574 0.674055 Cs\n0.250000 0.511426 0.325945 Cs\n0.250000 0.011426 0.174055 Cs\n0.750000 0.327554 0.019065 Cs\n0.250000 0.672446 0.980935 Cs\n0.250000 0.255158 0.804238 Ag\n0.750000 0.244842 0.304238 Ag\n0.250000 0.755158 0.695762 Ag\n0.750000 0.744842 0.195762 Ag\n0.250000 0.137855 0.950874 Br\n0.750000 0.224832 0.712068 Br\n0.750000 0.862145 0.049126 Br\n0.250000 0.440306 0.859668 Br\n0.250000 0.775168 0.287932 Br\n0.750000 0.724832 0.787932 Br\n0.250000 0.275168 0.212068 Br\n0.250000 0.637855 0.549126 Br\n0.750000 0.059694 0.359668 Br\n0.750000 0.559694 0.140332 Br\n0.750000 0.362145 0.450874 Br\n0.250000 0.940306 0.640332 Br\n",
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"volume": 995.4769819340295,
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"formula_full": "Cs8 Ag4 Br12",
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{
"id": "mp-775266",
"created_at": "2022-09-04T14:48:03.657918Z",
"structure_string": "Li4 Cr4 P16 O48\n1.0\n9.038596 0.000000 0.000000\n0.000000 7.592792 0.000000\n0.000000 5.500335 13.757163\nLi Cr P O\n4 4 16 48\ndirect\n0.578949 0.903865 0.075441 Li\n0.078949 0.096135 0.424559 Li\n0.921051 0.903865 0.575441 Li\n0.421051 0.096135 0.924559 Li\n0.635208 0.344961 0.648720 Cr\n0.864792 0.344961 0.148720 Cr\n0.135208 0.655039 0.851280 Cr\n0.364792 0.655039 0.351280 Cr\n0.293161 0.355438 0.571242 P\n0.052014 0.652325 0.225831 P\n0.239819 0.750993 0.043928 P\n0.065778 0.070738 0.694079 P\n0.739819 0.249007 0.456072 P\n0.552014 0.347675 0.274169 P\n0.565778 0.929262 0.805921 P\n0.206839 0.355438 0.071242 P\n0.793161 0.644562 0.928758 P\n0.434222 0.070738 0.194079 P\n0.447986 0.652325 0.725831 P\n0.260181 0.750993 0.543928 P\n0.934222 0.929262 0.305921 P\n0.760181 0.249007 0.956072 P\n0.947986 0.347675 0.774169 P\n0.706839 0.644562 0.428758 P\n0.371865 0.869845 0.043520 O\n0.119397 0.773326 0.119677 O\n0.058565 0.190216 0.764061 O\n0.325112 0.408741 0.464486 O\n0.165195 0.595234 0.305748 O\n0.784879 0.470598 0.408065 O\n0.421011 0.278950 0.638919 O\n0.457198 0.507833 0.276643 O\n0.159475 0.210119 0.599647 O\n0.662656 0.098228 0.755481 O\n0.957198 0.492167 0.223357 O\n0.919981 0.041117 0.657311 O\n0.663238 0.214480 0.551293 O\n0.284879 0.529402 0.091935 O\n0.665195 0.404766 0.194252 O\n0.825112 0.591259 0.035514 O\n0.163238 0.785520 0.948707 O\n0.419981 0.958883 0.842689 O\n0.619397 0.226674 0.380323 O\n0.162656 0.901772 0.744519 O\n0.871865 0.130155 0.456480 O\n0.659475 0.789881 0.900353 O\n0.441435 0.190216 0.264061 O\n0.921011 0.721050 0.861081 O\n0.078989 0.278950 0.138919 O\n0.558565 0.809784 0.735939 O\n0.340525 0.210119 0.099647 O\n0.128135 0.869845 0.543520 O\n0.837344 0.098228 0.255481 O\n0.380603 0.773326 0.619677 O\n0.580019 0.041117 0.157311 O\n0.836762 0.214480 0.051293 O\n0.174888 0.408741 0.964486 O\n0.334805 0.595234 0.805748 O\n0.715121 0.470598 0.908065 O\n0.336762 0.785520 0.448707 O\n0.080019 0.958883 0.342689 O\n0.042802 0.507833 0.776643 O\n0.337344 0.901772 0.244519 O\n0.840525 0.789881 0.400353 O\n0.542802 0.492167 0.723357 O\n0.578989 0.721050 0.361081 O\n0.215121 0.529402 0.591935 O\n0.834805 0.404766 0.694252 O\n0.674888 0.591259 0.535514 O\n0.941435 0.809784 0.235939 O\n0.880603 0.226674 0.880323 O\n0.628135 0.130155 0.956480 O\n",
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"formula_full": "Li4 Cr4 P16 O48",
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{
"id": "mp-1079329",
"created_at": "2022-09-04T14:48:03.660070Z",
"structure_string": "Ho3 Zn3 Pd3\n1.0\n3.644502 -6.312462 0.000000\n3.644502 6.312462 0.000000\n0.000000 0.000000 3.835747\nHo Zn Pd\n3 3 3\ndirect\n0.404906 0.404906 0.000000 Ho\n0.595094 0.000000 0.000000 Ho\n0.000000 0.595094 0.000000 Ho\n0.748879 0.748879 0.500000 Zn\n0.251121 0.000000 0.500000 Zn\n0.000000 0.251121 0.500000 Zn\n0.000000 0.000000 0.000000 Pd\n0.666667 0.333333 0.500000 Pd\n0.333333 0.666667 0.500000 Pd\n",
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]
}