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{
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{
"id": "mp-1217020",
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{
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"structure_string": "Nd4 P12 H40 O56\n1.0\n7.449920 0.000000 -2.206112\n0.000000 11.373925 0.000000\n0.006182 0.000000 14.355281\nNd P H O\n4 12 40 56\ndirect\n0.319920 0.754790 0.652514 Nd\n0.680080 0.254790 0.847486 Nd\n0.680080 0.245210 0.347486 Nd\n0.319920 0.745210 0.152514 Nd\n0.260091 0.045370 0.512849 P\n0.739909 0.545370 0.987151 P\n0.739909 0.954630 0.487151 P\n0.260091 0.454630 0.012849 P\n0.092739 0.253935 0.566993 P\n0.907261 0.753935 0.933007 P\n0.907261 0.746065 0.433007 P\n0.092739 0.246065 0.066993 P\n0.478170 0.256409 0.565316 P\n0.521830 0.756409 0.934684 P\n0.521830 0.743591 0.434684 P\n0.478170 0.243591 0.065316 P\n0.056191 0.673972 0.760958 H\n0.943809 0.173972 0.739042 H\n0.943809 0.326028 0.239042 H\n0.056191 0.826028 0.260958 H\n0.015747 0.582162 0.674998 H\n0.984253 0.082162 0.825002 H\n0.984253 0.417838 0.325002 H\n0.015747 0.917838 0.174998 H\n0.002269 0.916536 0.663579 H\n0.997731 0.416536 0.836421 H\n0.997731 0.083464 0.336421 H\n0.002269 0.583464 0.163579 H\n0.137451 0.911809 0.771020 H\n0.862549 0.411809 0.728980 H\n0.862549 0.088191 0.228980 H\n0.137451 0.588191 0.271020 H\n0.667061 0.897343 0.657633 H\n0.332939 0.397343 0.842367 H\n0.332939 0.102657 0.342367 H\n0.667061 0.602657 0.157633 H\n0.717709 0.829388 0.756988 H\n0.282291 0.329388 0.743012 H\n0.282291 0.170612 0.243012 H\n0.717709 0.670612 0.256988 H\n0.559984 0.526675 0.668418 H\n0.440016 0.026675 0.831582 H\n0.440016 0.473325 0.331582 H\n0.559984 0.973325 0.168418 H\n0.432199 0.493166 0.732222 H\n0.567801 0.993166 0.767778 H\n0.567801 0.506834 0.267778 H\n0.432199 0.006834 0.232222 H\n0.238819 0.059446 0.942701 H\n0.761181 0.559446 0.557299 H\n0.761181 0.940554 0.057299 H\n0.238819 0.440554 0.442701 H\n0.162515 0.931979 0.933011 H\n0.837485 0.431979 0.566989 H\n0.837485 0.068021 0.066989 H\n0.162515 0.568021 0.433011 H\n0.119480 0.113833 0.558470 O\n0.880520 0.613833 0.941530 O\n0.880520 0.886167 0.441530 O\n0.119480 0.386167 0.058470 O\n0.444704 0.115904 0.561625 O\n0.555296 0.615904 0.938375 O\n0.555296 0.884096 0.438375 O\n0.444704 0.384096 0.061625 O\n0.272462 0.307811 0.544420 O\n0.727538 0.807811 0.955580 O\n0.727538 0.692189 0.455580 O\n0.272462 0.192189 0.044420 O\n0.204485 0.063752 0.404892 O\n0.795515 0.563752 0.095108 O\n0.795515 0.936248 0.595108 O\n0.204485 0.436248 0.904892 O\n0.284559 0.924068 0.552508 O\n0.715441 0.424068 0.947492 O\n0.715441 0.075932 0.447492 O\n0.284559 0.575932 0.052508 O\n0.936433 0.298440 0.486537 O\n0.063567 0.798440 0.013463 O\n0.063567 0.701560 0.513463 O\n0.936433 0.201560 0.986537 O\n0.092811 0.279561 0.669390 O\n0.907189 0.779561 0.830610 O\n0.907189 0.720439 0.330610 O\n0.092811 0.220439 0.169390 O\n0.585526 0.284970 0.666926 O\n0.414474 0.784970 0.833074 O\n0.414474 0.715030 0.333074 O\n0.585526 0.215030 0.166926 O\n0.539756 0.298768 0.481028 O\n0.460244 0.798768 0.018972 O\n0.460244 0.701232 0.518972 O\n0.539756 0.201232 0.981028 O\n0.112196 0.630665 0.717923 O\n0.887804 0.130665 0.782077 O\n0.887804 0.369335 0.282077 O\n0.112196 0.869335 0.217923 O\n0.126628 0.895203 0.702927 O\n0.873372 0.395203 0.797073 O\n0.873372 0.104797 0.297073 O\n0.126628 0.604797 0.202927 O\n0.611397 0.865694 0.708208 O\n0.388603 0.365694 0.791792 O\n0.388603 0.134306 0.291792 O\n0.611397 0.634306 0.208208 O\n0.463507 0.557744 0.692448 O\n0.536493 0.057744 0.807552 O\n0.536493 0.442256 0.307552 O\n0.463507 0.942256 0.192448 O\n0.179427 0.000400 0.894673 O\n0.820573 0.500400 0.605327 O\n0.820573 0.999600 0.105327 O\n0.179427 0.499600 0.394673 O\n",
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"elements": [
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],
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"formula_full": "Nd4 P12 H40 O56",
"formula_reduced": "NdP3(H5O7)2",
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"energy": -726.54373726,
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},
{
"id": "mp-1026505",
"created_at": "2022-09-04T14:47:22.510021Z",
"structure_string": "Mg14 Cr1 B1\n1.0\n6.194629 0.000000 0.000000\n-3.097314 5.364705 0.000000\n0.000000 -0.000000 10.037488\nMg Cr B\n14 1 1\ndirect\n0.169244 0.834622 0.125000 Mg\n0.163900 0.831949 0.625000 Mg\n0.665378 0.330756 0.125000 Mg\n0.668051 0.336100 0.625000 Mg\n0.665378 0.834622 0.125000 Mg\n0.668051 0.831949 0.625000 Mg\n0.327129 0.172871 0.380782 Mg\n0.327129 0.172871 0.869218 Mg\n0.327129 0.654259 0.380782 Mg\n0.327129 0.654259 0.869218 Mg\n0.845741 0.172871 0.380782 Mg\n0.845741 0.172871 0.869218 Mg\n0.833333 0.666667 0.372480 Mg\n0.833333 0.666667 0.877520 Mg\n0.166667 0.333333 0.125000 Cr\n0.166667 0.333333 0.625000 B\n",
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],
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"density": 2.006554854526824,
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"formula_full": "Mg14 Cr1 B1",
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},
{
"id": "mp-1207822",
"created_at": "2022-09-04T14:47:22.511728Z",
"structure_string": "Y16 Mg4 Ir4\n1.0\n0.000000 6.891985 6.891985\n6.891985 0.000000 6.891985\n6.891985 6.891985 0.000000\nY Mg Ir\n16 4 4\ndirect\n0.597369 0.597369 0.597369 Y\n0.597369 0.597369 0.207893 Y\n0.597369 0.207893 0.597369 Y\n0.207893 0.597369 0.597369 Y\n0.062779 0.437221 0.437221 Y\n0.437221 0.062779 0.062779 Y\n0.437221 0.062779 0.437221 Y\n0.062779 0.437221 0.062779 Y\n0.437221 0.437221 0.062779 Y\n0.062779 0.062779 0.437221 Y\n0.186593 0.813407 0.813407 Y\n0.813407 0.186593 0.186593 Y\n0.813407 0.186593 0.813407 Y\n0.186593 0.813407 0.186593 Y\n0.813407 0.813407 0.186593 Y\n0.186593 0.186593 0.813407 Y\n0.829304 0.829304 0.829304 Mg\n0.829304 0.829304 0.512089 Mg\n0.829304 0.512089 0.829304 Mg\n0.512089 0.829304 0.829304 Mg\n0.391516 0.391516 0.391516 Ir\n0.391516 0.391516 0.825452 Ir\n0.391516 0.825452 0.391516 Ir\n0.825452 0.391516 0.391516 Ir\n",
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{
"id": "mp-753822",
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"structure_string": "La8 Se8 O4\n1.0\n7.509105 0.000000 0.000000\n0.000000 7.494881 0.000000\n0.000000 1.545432 8.904338\nLa Se O\n8 8 4\ndirect\n0.447472 0.245060 0.142612 La\n0.052528 0.745060 0.142612 La\n0.851660 0.324907 0.426097 La\n0.648340 0.824907 0.426097 La\n0.351660 0.175093 0.573903 La\n0.148340 0.675093 0.573903 La\n0.947472 0.254940 0.857388 La\n0.552528 0.754940 0.857388 La\n0.776993 0.471418 0.078646 Se\n0.723007 0.971418 0.078646 Se\n0.129476 0.065917 0.320121 Se\n0.370524 0.565917 0.320121 Se\n0.629476 0.434083 0.679879 Se\n0.870524 0.934083 0.679879 Se\n0.276993 0.028582 0.921354 Se\n0.223007 0.528582 0.921354 Se\n0.583689 0.148791 0.385442 O\n0.916311 0.648791 0.385442 O\n0.083689 0.351209 0.614558 O\n0.416311 0.851209 0.614558 O\n",
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"formula_full": "La8 Se8 O4",
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{
"id": "mp-1213126",
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"structure_string": "Dy4 Ga4 Ge8 O28\n1.0\n6.614654 0.000000 0.000000\n0.000000 7.269357 0.000000\n0.000000 6.064280 11.336486\nDy Ga Ge O\n4 4 8 28\ndirect\n0.357280 0.744791 0.528594 Dy\n0.642720 0.255209 0.471406 Dy\n0.857280 0.255209 0.971406 Dy\n0.142720 0.744791 0.028594 Dy\n0.400969 0.711810 0.270438 Ga\n0.599031 0.288190 0.729562 Ga\n0.900969 0.288190 0.229562 Ga\n0.099031 0.711810 0.770438 Ga\n0.657047 0.717590 0.042308 Ge\n0.342953 0.282410 0.957692 Ge\n0.157047 0.282410 0.457692 Ge\n0.842953 0.717590 0.542308 Ge\n0.910968 0.800233 0.277184 Ge\n0.089032 0.199767 0.722816 Ge\n0.410968 0.199767 0.222816 Ge\n0.589032 0.800233 0.777184 Ge\n0.376082 0.926825 0.313048 O\n0.623918 0.073175 0.686952 O\n0.876082 0.073175 0.186952 O\n0.123918 0.926825 0.813048 O\n0.827974 0.912779 0.019909 O\n0.172026 0.087221 0.980091 O\n0.327974 0.087221 0.480091 O\n0.672026 0.912779 0.519909 O\n0.610742 0.281467 0.281627 O\n0.389258 0.718533 0.718373 O\n0.110742 0.718533 0.218373 O\n0.889258 0.281467 0.781627 O\n0.002482 0.756628 0.420917 O\n0.997518 0.243372 0.579083 O\n0.502482 0.243372 0.079083 O\n0.497518 0.756628 0.920917 O\n0.443853 0.710283 0.126448 O\n0.556147 0.289717 0.873552 O\n0.943853 0.289717 0.373552 O\n0.056147 0.710283 0.626448 O\n0.844452 0.517606 0.075865 O\n0.155548 0.482394 0.924135 O\n0.344452 0.482394 0.424135 O\n0.655548 0.517606 0.575865 O\n0.689370 0.648190 0.315220 O\n0.310630 0.351810 0.684780 O\n0.189370 0.351810 0.184780 O\n0.810630 0.648190 0.815220 O\n",
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"elements": [
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"formula_full": "Dy4 Ga4 Ge8 O28",
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{
"id": "mp-1209716",
"created_at": "2022-09-04T14:47:22.904473Z",
"structure_string": "Pr2 Fe1 P2 O1\n1.0\n3.373846 0.000000 0.000000\n0.000000 3.373846 0.000000\n0.000000 0.000000 14.817860\nPr Fe P O\n2 1 2 1\ndirect\n0.500000 0.500000 0.144736 Pr\n0.500000 0.500000 0.855264 Pr\n0.500000 0.500000 0.500000 Fe\n0.500000 0.500000 0.653850 P\n0.500000 0.500000 0.346150 P\n0.500000 0.500000 0.000000 O\n",
"nsites": 6,
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],
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"formula_full": "Pr2 Fe1 P2 O1",
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},
{
"id": "mp-1306027",
"created_at": "2022-09-04T14:47:22.965343Z",
"structure_string": "Li4 Ti2 Fe6 O16\n1.0\n0.051961 -3.451166 4.898859\n5.971380 -0.032726 0.040233\n-0.003995 6.940115 4.925669\nLi Ti Fe O\n4 2 6 16\ndirect\n0.005534 0.249097 0.126030 Li\n0.503151 0.755022 0.626589 Li\n0.997178 0.745331 0.872998 Li\n0.494589 0.250654 0.374392 Li\n0.003285 0.992397 0.510632 Ti\n0.497821 0.507859 0.989000 Ti\n0.750272 0.249960 0.749613 Fe\n0.749548 0.750182 0.250742 Fe\n0.250009 0.249832 0.749598 Fe\n0.001196 0.494807 0.499706 Fe\n0.498603 0.005468 0.000553 Fe\n0.249508 0.749526 0.249832 Fe\n0.006980 0.525294 0.264593 O\n0.503646 0.024560 0.768681 O\n0.996649 0.475011 0.732304 O\n0.492097 0.974890 0.234846 O\n0.228266 0.753087 0.489834 O\n0.722806 0.262074 0.994568 O\n0.778713 0.754104 0.488508 O\n0.277113 0.257573 0.990086 O\n0.014436 0.967573 0.262196 O\n0.497749 0.485118 0.765507 O\n0.002424 0.014589 0.734468 O\n0.485360 0.532289 0.237526 O\n0.223772 0.240748 0.510026 O\n0.720442 0.748092 0.011466 O\n0.777127 0.238801 0.505864 O\n0.271726 0.746064 0.009841 O\n",
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{
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"structure_string": "Li10 Mn23 O48\n1.0\n2.967189 5.116259 0.000000\n-2.967189 5.116259 0.000000\n0.000000 0.586533 28.870328\nLi Mn O\n10 23 48\ndirect\n0.839939 0.839939 0.978369 Li\n0.510606 0.510606 0.815793 Li\n0.167205 0.167205 0.647856 Li\n0.839211 0.839211 0.476930 Li\n0.500831 0.500831 0.316246 Li\n0.168465 0.168465 0.516703 Li\n0.161666 0.161666 0.143649 Li\n0.827121 0.827121 0.355980 Li\n0.504688 0.504688 0.189985 Li\n0.165219 0.165219 0.017548 Li\n0.497945 0.497945 0.997394 Mn\n0.333857 0.832545 0.917485 Mn\n0.832545 0.333857 0.917485 Mn\n0.164335 0.164335 0.832282 Mn\n0.667879 0.667879 0.582009 Mn\n0.001152 0.490917 0.750804 Mn\n0.820640 0.820640 0.852263 Mn\n0.490917 0.001152 0.750804 Mn\n0.833698 0.833698 0.667050 Mn\n0.668034 0.165687 0.581691 Mn\n0.493230 0.493230 0.690024 Mn\n0.500601 0.500601 0.496947 Mn\n0.165687 0.668034 0.581691 Mn\n0.333238 0.832859 0.416539 Mn\n0.002385 0.002385 0.251064 Mn\n0.167201 0.167201 0.336484 Mn\n0.832859 0.333238 0.416539 Mn\n0.005198 0.500207 0.251461 Mn\n0.663716 0.663716 0.082583 Mn\n0.833189 0.833189 0.166856 Mn\n0.500207 0.005198 0.251461 Mn\n0.661060 0.165767 0.082268 Mn\n0.165767 0.661060 0.082268 Mn\n0.674336 0.208280 0.961672 O\n0.521280 0.521280 0.882946 O\n0.208280 0.674336 0.961672 O\n0.651759 0.651759 0.956146 O\n0.012097 0.012097 0.877322 O\n0.338556 0.872911 0.793296 O\n0.147514 0.147514 0.951139 O\n0.457878 0.005603 0.874875 O\n0.872911 0.338556 0.793296 O\n0.184926 0.184926 0.715043 O\n0.005603 0.457878 0.874875 O\n0.317386 0.317386 0.789003 O\n0.681147 0.681147 0.711050 O\n0.977721 0.536792 0.621133 O\n0.121261 0.664913 0.705719 O\n0.819769 0.819769 0.784332 O\n0.826286 0.826286 0.545745 O\n0.536792 0.977721 0.621133 O\n0.664913 0.121261 0.705719 O\n0.980303 0.980303 0.621957 O\n0.354376 0.354376 0.543467 O\n0.676441 0.209773 0.461723 O\n0.507517 0.507517 0.619812 O\n0.798523 0.357317 0.544595 O\n0.516132 0.516132 0.382930 O\n0.209773 0.676441 0.461723 O\n0.357317 0.798523 0.544595 O\n0.652255 0.652255 0.454948 O\n0.312595 0.870893 0.288646 O\n0.014282 0.014282 0.377926 O\n0.457709 0.989671 0.371589 O\n0.150082 0.150082 0.450070 O\n0.164957 0.164957 0.214183 O\n0.870893 0.312595 0.288646 O\n0.314706 0.314706 0.290831 O\n0.989671 0.457709 0.371589 O\n0.980586 0.524839 0.119374 O\n0.689588 0.689588 0.211700 O\n0.141464 0.685400 0.214273 O\n0.838768 0.838768 0.286461 O\n0.827163 0.827163 0.047181 O\n0.524839 0.980586 0.119374 O\n0.976801 0.976801 0.122131 O\n0.685400 0.141464 0.214273 O\n0.350992 0.350992 0.042683 O\n0.794799 0.353317 0.044922 O\n0.501463 0.501463 0.119514 O\n0.353317 0.794799 0.044922 O\n",
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}