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{
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{
"id": "mp-752696",
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"structure_string": "Li6 Fe2 P2 C2 O14\n1.0\n0.875630 4.946664 -0.001958\n0.002009 -0.002691 6.447550\n8.641350 -0.386178 0.002903\nLi Fe P C O\n6 2 2 2 14\ndirect\n0.062591 0.112927 0.117619 Li\n0.404116 0.613401 0.970089 Li\n0.498110 0.494017 0.341325 Li\n0.502809 0.018463 0.326363 Li\n0.968146 0.993121 0.747257 Li\n0.962951 0.516753 0.762150 Li\n0.016857 0.752746 0.378084 Fe\n0.449910 0.253070 0.709569 Fe\n0.975166 0.259514 0.447550 P\n0.491498 0.759735 0.640280 P\n0.586793 0.214156 0.001162 C\n0.880030 0.713879 0.086474 C\n0.124045 0.779430 0.095068 O\n0.715990 0.706442 0.217224 O\n0.666110 0.160562 0.130435 O\n0.079332 0.064995 0.349630 O\n0.098333 0.446748 0.351679 O\n0.400078 0.757287 0.477005 O\n0.660560 0.263582 0.466630 O\n0.806076 0.763277 0.621173 O\n0.066639 0.256305 0.610766 O\n0.386508 0.564970 0.738043 O\n0.369106 0.946730 0.736379 O\n0.800699 0.661328 0.957028 O\n0.751097 0.207840 0.870429 O\n0.342787 0.279361 0.992687 O\n",
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{
"id": "mp-1027875",
"created_at": "2022-09-04T14:40:07.538499Z",
"structure_string": "Mg14 Zr1 C1\n1.0\n6.285108 0.000000 0.000000\n-3.142554 5.443062 0.000000\n0.000000 0.000000 9.893385\nMg Zr C\n14 1 1\ndirect\n0.179113 0.839556 0.125000 Mg\n0.159666 0.829833 0.625000 Mg\n0.660444 0.320887 0.125000 Mg\n0.670167 0.340334 0.625000 Mg\n0.660444 0.839556 0.125000 Mg\n0.670167 0.829833 0.625000 Mg\n0.321853 0.178147 0.390438 Mg\n0.321853 0.178147 0.859562 Mg\n0.321853 0.643707 0.390438 Mg\n0.321853 0.643707 0.859562 Mg\n0.856293 0.178147 0.390438 Mg\n0.856293 0.178147 0.859562 Mg\n0.833333 0.666667 0.364067 Mg\n0.833333 0.666667 0.885933 Mg\n0.166667 0.333333 0.125000 Zr\n0.166667 0.333333 0.625000 C\n",
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{
"id": "mp-1214498",
"created_at": "2022-09-04T14:40:35.421763Z",
"structure_string": "Ca6 Nd16 Ru8 O48\n1.0\n-5.706502 5.706502 8.122376\n5.706502 -5.706502 8.122376\n5.706502 5.706502 -8.122376\nCa Nd Ru O\n6 16 8 48\ndirect\n0.717371 0.717371 0.000000 Ca\n0.467371 0.967371 0.500000 Ca\n0.001128 0.001128 0.000000 Ca\n0.751128 0.251128 0.500000 Ca\n0.210954 0.210954 0.000000 Ca\n0.960954 0.460954 0.500000 Ca\n0.147563 0.413605 0.311264 Nd\n0.102342 0.836299 0.688736 Nd\n0.163605 0.352342 0.766042 Nd\n0.586299 0.397563 0.233958 Nd\n0.499493 0.429930 0.530096 Nd\n0.899834 0.969397 0.469904 Nd\n0.179930 0.149834 0.430437 Nd\n0.719397 0.749493 0.569563 Nd\n0.568953 0.335854 0.811094 Nd\n0.524760 0.757859 0.188906 Nd\n0.085854 0.774760 0.266901 Nd\n0.507859 0.818953 0.733099 Nd\n0.947356 0.418437 0.929697 Nd\n0.488740 0.017659 0.070303 Nd\n0.168437 0.738740 0.971081 Nd\n0.767659 0.197356 0.028919 Nd\n0.338474 0.086395 0.255381 Ru\n0.831014 0.083093 0.744619 Ru\n0.836395 0.081014 0.247921 Ru\n0.833093 0.588474 0.752079 Ru\n0.333923 0.585230 0.249509 Ru\n0.335721 0.084413 0.750491 Ru\n0.335230 0.585721 0.751307 Ru\n0.834413 0.583923 0.248693 Ru\n0.171629 0.664842 0.724849 O\n0.939993 0.446780 0.275151 O\n0.414842 0.189993 0.993213 O\n0.196780 0.421629 0.006787 O\n0.739272 0.226936 0.811699 O\n0.415237 0.927573 0.188301 O\n0.976936 0.665237 0.987664 O\n0.677573 0.989272 0.012336 O\n0.469681 0.748181 0.489935 O\n0.258246 0.979746 0.510065 O\n0.498181 0.508246 0.778500 O\n0.729746 0.719681 0.221500 O\n0.488986 0.772111 0.935712 O\n0.836398 0.553274 0.064288 O\n0.522111 0.086398 0.783124 O\n0.303274 0.738986 0.216876 O\n0.726420 0.420029 0.713827 O\n0.706202 0.012592 0.286173 O\n0.170029 0.956202 0.193609 O\n0.762592 0.976420 0.806391 O\n0.434761 0.176415 0.502912 O\n0.673504 0.931850 0.497088 O\n0.926415 0.923504 0.241654 O\n0.681850 0.684761 0.758346 O\n0.972683 0.474596 0.725596 O\n0.749000 0.247088 0.274404 O\n0.224596 0.999000 0.001913 O\n0.997088 0.222683 0.998087 O\n0.319978 0.584214 0.920056 O\n0.664158 0.399922 0.079944 O\n0.334214 0.914158 0.764236 O\n0.149922 0.569978 0.235764 O\n0.503838 0.214039 0.311431 O\n0.902608 0.192407 0.688569 O\n0.964039 0.152608 0.210201 O\n0.942407 0.753838 0.789799 O\n0.248231 0.236937 0.305225 O\n0.931712 0.943006 0.694775 O\n0.986937 0.181712 0.488706 O\n0.693006 0.498231 0.511294 O\n0.363345 0.431607 0.283366 O\n0.148240 0.079979 0.716634 O\n0.181607 0.398240 0.568261 O\n0.829979 0.613345 0.431739 O\n0.515387 0.597154 0.259197 O\n0.337956 0.256190 0.740803 O\n0.347154 0.587956 0.581766 O\n0.006190 0.765387 0.418234 O\n",
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"elements": [
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"volume": 1057.9935714934923,
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"formula_full": "Ca6 Nd16 Ru8 O48",
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"energy": -630.68845258,
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{
"id": "mp-1198176",
"created_at": "2022-09-04T14:40:26.158757Z",
"structure_string": "Nb4 Al8 Se8 Cl32\n1.0\n10.243751 0.000000 0.000000\n0.000000 9.281306 0.000000\n0.000000 8.380851 16.768732\nNb Al Se Cl\n4 8 8 32\ndirect\n0.106536 0.415479 0.558140 Nb\n0.393464 0.415479 0.058140 Nb\n0.893464 0.584521 0.441860 Nb\n0.606536 0.584521 0.941860 Nb\n0.350359 0.107993 0.582368 Al\n0.149641 0.107993 0.082368 Al\n0.649641 0.892007 0.417632 Al\n0.850359 0.892007 0.917632 Al\n0.230242 0.430240 0.738240 Al\n0.269758 0.430240 0.238240 Al\n0.769758 0.569760 0.261760 Al\n0.730242 0.569760 0.761760 Al\n0.010524 0.700416 0.531011 Se\n0.489476 0.700416 0.031011 Se\n0.989476 0.299584 0.468989 Se\n0.510524 0.299584 0.968989 Se\n0.864385 0.307201 0.570823 Se\n0.635615 0.307201 0.070823 Se\n0.135615 0.692799 0.429177 Se\n0.364385 0.692799 0.929177 Se\n0.523738 0.101003 0.644417 Cl\n0.976262 0.101003 0.144417 Cl\n0.476262 0.898997 0.355583 Cl\n0.023738 0.898997 0.855583 Cl\n0.328036 0.936117 0.538866 Cl\n0.171964 0.936117 0.038866 Cl\n0.671964 0.063883 0.461134 Cl\n0.828036 0.063883 0.961134 Cl\n0.172607 0.109225 0.650390 Cl\n0.327393 0.109225 0.150390 Cl\n0.827393 0.890775 0.349610 Cl\n0.672607 0.890775 0.849610 Cl\n0.311972 0.359830 0.487678 Cl\n0.188028 0.359830 0.987678 Cl\n0.688028 0.640170 0.512322 Cl\n0.811972 0.640170 0.012322 Cl\n0.330127 0.232693 0.827281 Cl\n0.169873 0.232693 0.327281 Cl\n0.669873 0.767307 0.172719 Cl\n0.830127 0.767307 0.672719 Cl\n0.039873 0.358072 0.704950 Cl\n0.460127 0.358072 0.204950 Cl\n0.960127 0.641928 0.295050 Cl\n0.539873 0.641928 0.795050 Cl\n0.196461 0.628098 0.762591 Cl\n0.303539 0.628098 0.262591 Cl\n0.803539 0.371902 0.237409 Cl\n0.696461 0.371902 0.737409 Cl\n0.314622 0.498653 0.618207 Cl\n0.185378 0.498653 0.118207 Cl\n0.685378 0.501347 0.381793 Cl\n0.814622 0.501347 0.881793 Cl\n",
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{
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"structure_string": "Zr4 P4\n1.0\n1.853702 -3.210706 0.000000\n1.853702 3.210706 0.000000\n0.000000 0.000000 12.634535\nZr P\n4 4\ndirect\n0.333333 0.666667 0.384344 Zr\n0.666667 0.333333 0.884344 Zr\n0.666667 0.333333 0.615656 Zr\n0.333333 0.666667 0.115656 Zr\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.000000 0.000000 0.500000 P\n0.000000 0.000000 0.000000 P\n",
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{
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"structure_string": "Li1 U1 O3\n1.0\n4.276264 0.000000 0.000000\n0.000000 4.276264 0.000000\n0.000000 0.000000 4.276264\nLi U O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 U\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n",
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{
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"structure_string": "Ba1 Mg14 Zr1\n1.0\n6.604453 0.010021 0.000000\n-3.293548 5.704592 0.000000\n0.000000 0.000000 10.523737\nBa Mg Zr\n1 14 1\ndirect\n0.156690 0.828344 0.125000 Ba\n0.162704 0.331352 0.625000 Mg\n0.167373 0.833686 0.625000 Mg\n0.663892 0.330516 0.125000 Mg\n0.666904 0.328377 0.625000 Mg\n0.663892 0.833375 0.125000 Mg\n0.666904 0.838526 0.625000 Mg\n0.335844 0.178904 0.386961 Mg\n0.335844 0.178904 0.863039 Mg\n0.335844 0.656941 0.386961 Mg\n0.335844 0.656941 0.863039 Mg\n0.839388 0.169694 0.369180 Mg\n0.839388 0.169694 0.880820 Mg\n0.817738 0.658870 0.391010 Mg\n0.817738 0.658870 0.858990 Mg\n0.194012 0.347006 0.125000 Zr\n",
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{
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"structure_string": "Ce12 Si8 S34\n1.0\n9.011008 0.000000 0.000000\n0.133102 10.064775 0.000000\n0.784418 1.918410 14.185650\nCe Si S\n12 8 34\ndirect\n0.170509 0.088545 0.658035 Ce\n0.520364 0.268346 0.458477 Ce\n0.606044 0.884703 0.817219 Ce\n0.130250 0.430555 0.325506 Ce\n0.417883 0.421042 0.833388 Ce\n0.948596 0.238772 0.000574 Ce\n0.393956 0.115297 0.182781 Ce\n0.479636 0.731654 0.541523 Ce\n0.869750 0.569445 0.674494 Ce\n0.829491 0.911455 0.341965 Ce\n0.051404 0.761228 0.999426 Ce\n0.582117 0.578958 0.166612 Ce\n0.773746 0.558469 0.394264 Si\n0.752361 0.559415 0.922849 Si\n0.250981 0.999117 0.415269 Si\n0.730834 0.937877 0.099143 Si\n0.269166 0.062123 0.900857 Si\n0.226254 0.441531 0.605736 Si\n0.247639 0.440585 0.077151 Si\n0.749019 0.000883 0.584731 Si\n0.746487 0.113394 0.167389 S\n0.132654 0.216662 0.832680 S\n0.203179 0.589625 0.695490 S\n0.571282 0.645970 0.721157 S\n0.018182 0.347176 0.602877 S\n0.317105 0.518687 0.466591 S\n0.394190 0.299412 0.653704 S\n0.854648 0.028551 0.707333 S\n0.457842 0.352762 0.049007 S\n0.605810 0.700588 0.346296 S\n0.884012 0.711218 0.838455 S\n0.491036 0.127545 0.885909 S\n0.242321 0.613381 0.150050 S\n0.757679 0.386619 0.849950 S\n0.839083 0.501630 0.056797 S\n0.508964 0.872455 0.114091 S\n0.191571 0.866207 0.536825 S\n0.115988 0.288782 0.161545 S\n0.821638 0.981286 0.956883 S\n0.515256 0.994282 0.623103 S\n0.867346 0.783338 0.167320 S\n0.160917 0.498370 0.943203 S\n0.542158 0.647238 0.950993 S\n0.682895 0.481313 0.533409 S\n0.178362 0.018714 0.043117 S\n0.808429 0.133793 0.463175 S\n0.484744 0.005718 0.376897 S\n0.793324 0.808944 0.540216 S\n0.253513 0.886606 0.832611 S\n0.428718 0.354030 0.278843 S\n0.145352 0.971449 0.292667 S\n0.206676 0.191056 0.459784 S\n0.981818 0.652824 0.397123 S\n0.796821 0.410375 0.304510 S\n",
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