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{
"id": "mp-10061",
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"structure_string": "Er1 B1 Pd3\n1.0\n4.304722 0.000000 0.000000\n0.000000 4.304722 0.000000\n0.000000 0.000000 4.304722\nEr B Pd\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
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{
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"structure_string": "Mn6 Fe2 P8 O32\n1.0\n6.012167 9.842411 0.000000\n-6.012167 9.842411 0.000000\n0.000000 0.000256 4.928901\nMn Fe P O\n6 2 8 32\ndirect\n0.517066 0.016470 0.930766 Mn\n0.016470 0.517066 0.930766 Mn\n0.265453 0.767941 0.568800 Mn\n0.767941 0.265453 0.568800 Mn\n0.732306 0.732306 0.428894 Mn\n0.981686 0.981686 0.073794 Mn\n0.236946 0.236946 0.457827 Fe\n0.487534 0.487534 0.040280 Fe\n0.825089 0.825089 0.915585 P\n0.326479 0.326479 0.911865 P\n0.576979 0.576979 0.585960 P\n0.074633 0.074633 0.586991 P\n0.926472 0.422949 0.416845 P\n0.422949 0.926472 0.416845 P\n0.672339 0.177051 0.082949 P\n0.177051 0.672339 0.082949 P\n0.901757 0.901757 0.855700 O\n0.402079 0.402079 0.843315 O\n0.387771 0.189907 0.764070 O\n0.889749 0.689261 0.772599 O\n0.689261 0.889749 0.772599 O\n0.189907 0.387771 0.764070 O\n0.683382 0.185086 0.772102 O\n0.185086 0.683382 0.772102 O\n0.434039 0.934543 0.727740 O\n0.934543 0.434039 0.727740 O\n0.639120 0.441248 0.735166 O\n0.441248 0.639120 0.735166 O\n0.138441 0.937974 0.728472 O\n0.937974 0.138441 0.728472 O\n0.150629 0.150629 0.648146 O\n0.653225 0.653225 0.653037 O\n0.847307 0.348390 0.357526 O\n0.348390 0.847307 0.357526 O\n0.559287 0.862435 0.274564 O\n0.062760 0.356622 0.277668 O\n0.356622 0.062760 0.277668 O\n0.862435 0.559287 0.274564 O\n0.064215 0.064215 0.276840 O\n0.566173 0.566173 0.280524 O\n0.815024 0.815024 0.225493 O\n0.315082 0.315082 0.217211 O\n0.313795 0.606831 0.221537 O\n0.808357 0.112306 0.225946 O\n0.606831 0.313795 0.221537 O\n0.112306 0.808357 0.225946 O\n0.595263 0.100443 0.142504 O\n0.100443 0.595263 0.142504 O\n",
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"elements": [
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],
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"density": 3.419099380951534,
"density_atomic": 0.08228650462062859,
"volume": 583.3277306078058,
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"formula_full": "Mn6 Fe2 P8 O32",
"formula_reduced": "Mn3Fe(PO4)4",
"formula_anonymous": "AB3C4D16",
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"updated_at": "2021-11-28T01:39:52.364000Z",
"spacegroup": 8
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{
"id": "mp-1080654",
"created_at": "2022-09-04T14:48:31.057219Z",
"structure_string": "La3 Pd3 Pb3\n1.0\n3.954957 -6.850187 0.000000\n3.954957 6.850187 0.000000\n0.000000 0.000000 4.228178\nLa Pd Pb\n3 3 3\ndirect\n0.410699 0.410699 0.500000 La\n0.589301 0.000000 0.500000 La\n0.000000 0.589301 0.500000 La\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.747597 0.747597 0.000000 Pb\n0.252403 0.000000 0.000000 Pb\n0.000000 0.252403 0.000000 Pb\n",
"nsites": 9,
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"elements": [
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"density": 9.839792250631088,
"density_atomic": 0.039283941743391,
"volume": 229.10124596939488,
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"formula_full": "La3 Pd3 Pb3",
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"formula_anonymous": "ABC",
"energy": -48.41895461,
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"spacegroup": 189
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{
"id": "mp-540951",
"created_at": "2022-09-04T14:48:31.054040Z",
"structure_string": "Na4 Sr2 P8 O24\n1.0\n9.973588 0.000000 0.000000\n0.000000 9.973588 0.000000\n0.000000 0.000000 5.056212\nNa Sr P O\n4 2 8 24\ndirect\n0.750000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.287888 0.000000 P\n0.287888 0.000000 0.000000 P\n0.712112 0.000000 0.000000 P\n0.000000 0.712112 0.000000 P\n0.500000 0.212112 0.000000 P\n0.212112 0.500000 0.000000 P\n0.787888 0.500000 0.000000 P\n0.500000 0.787888 0.000000 P\n0.109884 0.390116 0.130423 O\n0.390116 0.890116 0.130423 O\n0.609884 0.109884 0.130423 O\n0.890116 0.609884 0.130423 O\n0.890116 0.390116 0.869577 O\n0.109884 0.609884 0.869577 O\n0.390116 0.109884 0.869577 O\n0.609884 0.890116 0.869577 O\n0.786276 0.939418 0.228179 O\n0.939418 0.213724 0.228179 O\n0.060582 0.786276 0.228179 O\n0.213724 0.060582 0.228179 O\n0.213724 0.939418 0.771821 O\n0.786276 0.060582 0.771821 O\n0.939418 0.786276 0.771821 O\n0.060582 0.213724 0.771821 O\n0.713724 0.560582 0.771821 O\n0.560582 0.286276 0.771821 O\n0.439418 0.713724 0.771821 O\n0.286276 0.439418 0.771821 O\n0.286276 0.560582 0.228179 O\n0.713724 0.439418 0.228179 O\n0.560582 0.713724 0.228179 O\n0.439418 0.286276 0.228179 O\n",
"nsites": 38,
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"elements": [
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"volume": 502.9538337549795,
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"formula_full": "Na4 Sr2 P8 O24",
"formula_reduced": "Na2Sr(PO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -277.58268738,
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"spacegroup": 125
},
{
"id": "mp-1517747",
"created_at": "2022-09-04T14:48:31.038185Z",
"structure_string": "Nd1 Eu2 Sb1 O6\n1.0\n-0.000000 -4.283143 -4.283143\n4.283143 0.000000 -4.283143\n4.283143 -4.283143 -0.000000\nNd Eu Sb O\n1 2 1 6\ndirect\n0.000000 -0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sb\n0.732668 0.267332 0.267332 O\n0.267332 0.732668 0.732668 O\n0.732668 0.267332 0.732668 O\n0.267332 0.732668 0.267332 O\n0.732668 0.732668 0.267332 O\n0.267332 0.267332 0.732668 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 7.036514894964059,
"density_atomic": 0.06363298282205666,
"volume": 157.15120612786626,
"volume_molar": 9.463866839057852,
"formula_full": "Nd1 Eu2 Sb1 O6",
"formula_reduced": "NdEu2SbO6",
"formula_anonymous": "ABC2D6",
"energy": -87.92910223999999,
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"spacegroup": 225
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{
"id": "mp-1204939",
"created_at": "2022-09-04T14:48:31.031696Z",
"structure_string": "Ni1 H14 C2 N12 O12\n1.0\n7.431375 0.000000 0.000000\n-3.265853 6.761907 0.000000\n-0.931060 -1.559179 8.499957\nNi H C N O\n1 14 2 12 12\ndirect\n0.500000 0.000000 0.500000 Ni\n0.481809 0.678862 0.999233 H\n0.518191 0.321138 0.000767 H\n0.154513 0.883513 0.091145 H\n0.845487 0.116487 0.908855 H\n0.274082 0.121856 0.336966 H\n0.725918 0.878144 0.663034 H\n0.768414 0.325205 0.382982 H\n0.231586 0.674795 0.617018 H\n0.255490 0.693432 0.928490 H\n0.744510 0.306568 0.071510 H\n0.713231 0.409373 0.538492 H\n0.286769 0.590627 0.461508 H\n0.118476 0.895117 0.366856 H\n0.881524 0.104883 0.633144 H\n0.395224 0.826128 0.158323 C\n0.604776 0.173872 0.841677 C\n0.540060 0.864493 0.286476 N\n0.459940 0.135507 0.713524 N\n0.259201 0.893987 0.184208 N\n0.740799 0.106013 0.815792 N\n0.257280 0.978184 0.336737 N\n0.742720 0.021816 0.663263 N\n0.380885 0.734194 0.014231 N\n0.619115 0.265806 0.985769 N\n0.680218 0.794725 0.274939 N\n0.319782 0.205275 0.725061 N\n0.066554 0.316582 0.221264 N\n0.933446 0.683418 0.778736 N\n0.683873 0.694357 0.150822 O\n0.316127 0.305643 0.849178 O\n0.807303 0.839131 0.397262 O\n0.192697 0.160869 0.602738 O\n0.666526 0.291563 0.452159 O\n0.333474 0.708437 0.547841 O\n0.236754 0.386225 0.312125 O\n0.763246 0.613775 0.687875 O\n0.954328 0.405421 0.236171 O\n0.045672 0.594579 0.763829 O\n0.008858 0.161851 0.118123 O\n0.991142 0.838149 0.881877 O\n",
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{
"id": "mp-999539",
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"structure_string": "Mn4 O4\n1.0\n-1.733344 -3.003434 -0.000003\n-5.111075 2.952070 -0.000013\n-0.000013 0.000002 -5.454520\nMn O\n4 4\ndirect\n0.499904 0.829600 0.498417 Mn\n0.500095 0.170395 0.998430 Mn\n0.999782 0.329531 0.498371 Mn\n0.000219 0.670479 0.998363 Mn\n0.000054 0.334426 0.115148 O\n0.500086 0.834389 0.115200 O\n0.499915 0.165608 0.615203 O\n0.999947 0.665573 0.615147 O\n",
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"formula_full": "Mn4 O4",
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{
"id": "mp-772642",
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"structure_string": "Li12 V6 P16 O58\n1.0\n9.799364 0.000000 0.000000\n-4.896326 8.501024 0.000000\n-0.035852 -0.098331 13.973059\nLi V P O\n12 6 16 58\ndirect\n0.763882 0.668270 0.557804 Li\n0.678453 0.345137 0.889134 Li\n0.776179 0.084291 0.062352 Li\n0.309853 0.220276 0.062588 Li\n0.665280 0.904624 0.437910 Li\n0.330527 0.096091 0.559164 Li\n0.693328 0.776955 0.942868 Li\n0.226262 0.905974 0.945508 Li\n0.098185 0.764858 0.436862 Li\n0.235956 0.337595 0.439407 Li\n0.094213 0.320935 0.939439 Li\n0.987760 0.034477 0.501128 Li\n0.566830 0.000309 0.250852 V\n0.434798 0.998993 0.747698 V\n0.564265 0.564609 0.750915 V\n0.435368 0.436885 0.250333 V\n0.000955 0.565368 0.248758 V\n0.996338 0.433291 0.745943 V\n0.913088 0.686165 0.842054 P\n0.774497 0.687909 0.340781 P\n0.917541 0.225891 0.339801 P\n0.664819 0.332062 0.130277 P\n0.664803 0.335069 0.628413 P\n0.771265 0.090537 0.840792 P\n0.688004 0.913309 0.655208 P\n0.322238 0.228082 0.842279 P\n0.680435 0.769178 0.157737 P\n0.313999 0.088460 0.343923 P\n0.228899 0.908470 0.161116 P\n0.336011 0.667568 0.372215 P\n0.330365 0.665416 0.870584 P\n0.082959 0.769474 0.655240 P\n0.225917 0.311933 0.658241 P\n0.086992 0.317985 0.155154 P\n0.997825 0.769105 0.564546 O\n0.919737 0.666189 0.341166 O\n0.753374 0.758599 0.066917 O\n0.746376 0.667397 0.844134 O\n0.890681 0.518184 0.828353 O\n0.810482 0.477836 0.174963 O\n0.923623 0.384863 0.333804 O\n0.998432 0.244807 0.063342 O\n0.920754 0.253167 0.843937 O\n0.673594 0.489262 0.671818 O\n0.620593 0.529590 0.330339 O\n0.808654 0.329461 0.675246 O\n0.659021 0.329239 0.022590 O\n0.666163 0.341844 0.522304 O\n0.668233 0.182776 0.166718 O\n0.489918 0.371183 0.826093 O\n0.511819 0.328774 0.169956 O\n0.744830 0.087162 0.341152 O\n0.792484 0.002350 0.749403 O\n0.775267 0.991363 0.565569 O\n0.749983 0.996077 0.929614 O\n0.628730 0.116219 0.822449 O\n0.509545 0.187108 0.666879 O\n0.666731 0.920535 0.161710 O\n0.470815 0.092841 0.330993 O\n0.333539 0.253860 0.343585 O\n0.794533 0.792913 0.248261 O\n0.775618 0.778411 0.429677 O\n0.220340 0.219886 0.568930 O\n0.661304 0.744925 0.660207 O\n0.531790 0.914886 0.667776 O\n0.335963 0.078016 0.843982 O\n0.491287 0.811698 0.334186 O\n0.381624 0.901293 0.179945 O\n0.245457 0.999196 0.071107 O\n0.224059 0.999219 0.432199 O\n0.206890 0.000572 0.250315 O\n0.248778 0.916965 0.658865 O\n0.479089 0.662516 0.827999 O\n0.518193 0.623442 0.177421 O\n0.334936 0.817042 0.828775 O\n0.331539 0.663731 0.976828 O\n0.336849 0.660055 0.479117 O\n0.190869 0.678057 0.333019 O\n0.383203 0.466982 0.668425 O\n0.324980 0.511267 0.329197 O\n0.086808 0.742744 0.162174 O\n0.988140 0.784821 0.744239 O\n0.013018 0.774906 0.924920 O\n0.091125 0.618142 0.668113 O\n0.180288 0.517373 0.827793 O\n0.105897 0.480013 0.176782 O\n0.248827 0.328381 0.157311 O\n0.247045 0.246894 0.931095 O\n0.213368 0.206196 0.750875 O\n0.084912 0.335987 0.663094 O\n0.009293 0.208779 0.420694 O\n0.987187 0.200692 0.240670 O\n",
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"volume": 1164.0204896845723,
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"formula_full": "Li12 V6 P16 O58",
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{
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