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{
"id": "mp-1224020",
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{
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{
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"created_at": "2022-09-04T14:44:13.960707Z",
"structure_string": "Nd4 Sn6 Pb6 S24\n1.0\n-3.989808 0.000000 0.000000\n0.000000 0.000000 -11.737320\n0.000000 -20.607300 0.000000\nNd Sn Pb S\n4 6 6 24\ndirect\n0.500000 0.650776 0.412486 Nd\n0.500000 0.150776 0.587514 Nd\n0.500000 0.824653 0.894503 Nd\n0.500000 0.324653 0.105497 Nd\n0.000000 0.001479 0.749885 Sn\n0.000000 0.501479 0.250115 Sn\n0.000000 0.518098 0.911491 Sn\n0.000000 0.018098 0.088509 Sn\n0.000000 0.994665 0.424052 Sn\n0.000000 0.494665 0.575948 Sn\n0.500000 0.403358 0.742995 Pb\n0.500000 0.903358 0.257005 Pb\n0.500000 0.198209 0.913050 Pb\n0.500000 0.698209 0.086950 Pb\n0.500000 0.770813 0.623225 Pb\n0.500000 0.270813 0.376775 Pb\n0.000000 0.996596 0.874331 S\n0.000000 0.496596 0.125669 S\n0.000000 0.980709 0.627231 S\n0.000000 0.480709 0.372769 S\n0.000000 0.683164 0.513212 S\n0.000000 0.183164 0.486788 S\n0.500000 0.644846 0.257354 S\n0.500000 0.144846 0.742646 S\n0.500000 0.851714 0.755757 S\n0.500000 0.351714 0.244243 S\n0.500000 0.597948 0.841070 S\n0.500000 0.097948 0.158930 S\n0.500000 0.439594 0.981284 S\n0.500000 0.939594 0.018716 S\n0.500000 0.934348 0.488413 S\n0.500000 0.434348 0.511587 S\n0.000000 0.338088 0.842843 S\n0.000000 0.838088 0.157157 S\n0.000000 0.709226 0.971296 S\n0.000000 0.209226 0.028704 S\n0.000000 0.808627 0.357920 S\n0.000000 0.308627 0.642080 S\n0.000000 0.602390 0.677466 S\n0.000000 0.102390 0.322534 S\n",
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"elements": [
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],
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"volume": 965.0327131005482,
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"formula_full": "Nd4 Sn6 Pb6 S24",
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},
{
"id": "mp-1224589",
"created_at": "2022-09-04T14:44:13.969743Z",
"structure_string": "K4 Mg6 Zn4 Si24 O60\n1.0\n5.182765 8.977185 0.000000\n-5.182765 8.977185 0.000000\n0.000000 0.001187 14.363115\nK Mg Zn Si O\n4 6 4 24 60\ndirect\n0.000084 0.999916 0.500000 K\n0.000026 0.999974 0.000000 K\n0.333363 0.333283 0.250050 K\n0.666717 0.666637 0.749950 K\n0.333355 0.333731 0.504387 Mg\n0.333337 0.333317 0.995857 Mg\n0.666683 0.666663 0.004143 Mg\n0.666269 0.666645 0.495613 Mg\n0.500232 0.000020 0.500008 Mg\n0.999980 0.499768 0.499992 Mg\n0.500568 0.499432 0.500000 Zn\n0.499351 0.999997 0.000003 Zn\n0.000003 0.500649 0.999997 Zn\n0.500629 0.499371 0.000000 Zn\n0.349749 0.887756 0.361409 Si\n0.887689 0.762518 0.361421 Si\n0.762683 0.348890 0.361344 Si\n0.348965 0.888566 0.138655 Si\n0.888590 0.762450 0.138649 Si\n0.762442 0.348970 0.138661 Si\n0.237550 0.111410 0.861351 Si\n0.651030 0.237558 0.861339 Si\n0.111434 0.651035 0.861345 Si\n0.237482 0.112311 0.638579 Si\n0.651110 0.237317 0.638656 Si\n0.112244 0.650251 0.638591 Si\n0.654687 0.109670 0.137789 Si\n0.109683 0.235619 0.137795 Si\n0.235662 0.654661 0.137835 Si\n0.654059 0.110359 0.362147 Si\n0.110515 0.235421 0.362157 Si\n0.235346 0.654757 0.362178 Si\n0.764579 0.889485 0.637843 Si\n0.345243 0.764654 0.637822 Si\n0.889641 0.345941 0.637853 Si\n0.764381 0.890317 0.862205 Si\n0.345339 0.764338 0.862165 Si\n0.890330 0.345313 0.862211 Si\n0.274254 0.785384 0.387528 O\n0.784487 0.940293 0.387771 O\n0.940262 0.275365 0.387806 O\n0.274624 0.785296 0.112368 O\n0.785330 0.940064 0.112330 O\n0.940059 0.274623 0.112388 O\n0.059936 0.214670 0.887670 O\n0.725377 0.059941 0.887612 O\n0.214704 0.725376 0.887632 O\n0.059707 0.215513 0.612229 O\n0.724635 0.059738 0.612194 O\n0.214616 0.725746 0.612472 O\n0.725896 0.215458 0.112916 O\n0.215443 0.058637 0.112854 O\n0.058678 0.725872 0.112894 O\n0.726151 0.215396 0.387023 O\n0.216256 0.058466 0.387193 O\n0.058422 0.725209 0.387208 O\n0.941534 0.783744 0.612807 O\n0.274791 0.941578 0.612792 O\n0.784604 0.273849 0.612977 O\n0.941363 0.784557 0.887146 O\n0.274128 0.941322 0.887106 O\n0.784542 0.274104 0.887084 O\n0.381708 0.876721 0.249847 O\n0.876719 0.741663 0.249862 O\n0.741544 0.381694 0.249939 O\n0.258337 0.123281 0.750138 O\n0.618306 0.258456 0.750061 O\n0.123279 0.618292 0.750153 O\n0.618279 0.124541 0.249863 O\n0.124508 0.257125 0.249861 O\n0.257222 0.618293 0.249944 O\n0.742875 0.875492 0.750139 O\n0.381707 0.742778 0.750056 O\n0.875459 0.381721 0.750137 O\n0.494437 0.846708 0.422783 O\n0.846621 0.658868 0.422798 O\n0.659509 0.495127 0.422336 O\n0.495307 0.845341 0.077635 O\n0.845364 0.659340 0.077651 O\n0.659328 0.495309 0.077676 O\n0.340660 0.154636 0.922349 O\n0.504691 0.340672 0.922324 O\n0.154659 0.504693 0.922365 O\n0.341132 0.153379 0.577202 O\n0.504873 0.340491 0.577664 O\n0.153292 0.505563 0.577217 O\n0.503458 0.156206 0.080603 O\n0.156215 0.340328 0.080611 O\n0.340360 0.503433 0.080644 O\n0.504232 0.154732 0.419718 O\n0.154683 0.341079 0.419676 O\n0.340240 0.503529 0.419345 O\n0.658921 0.845317 0.580324 O\n0.496471 0.659760 0.580655 O\n0.845268 0.495768 0.580282 O\n0.659672 0.843785 0.919389 O\n0.496567 0.659640 0.919356 O\n0.843794 0.496542 0.919397 O\n",
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"formula_full": "K4 Mg6 Zn4 Si24 O60",
"formula_reduced": "K2Mg3Zn2(Si2O5)6",
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"spacegroup": 5
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{
"id": "mp-569095",
"created_at": "2022-09-04T14:44:13.970746Z",
"structure_string": "Rb6 Bi2\n1.0\n3.269421 -5.662804 0.000000\n3.269421 5.662804 0.000000\n0.000000 0.000000 11.592417\nRb Bi\n6 2\ndirect\n0.333333 0.666667 0.918322 Rb\n0.666667 0.333333 0.418322 Rb\n0.000000 0.000000 0.250000 Rb\n0.666667 0.333333 0.081678 Rb\n0.000000 0.000000 0.750000 Rb\n0.333333 0.666667 0.581678 Rb\n0.666667 0.333333 0.750000 Bi\n0.333333 0.666667 0.250000 Bi\n",
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{
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"structure_string": "Li8 Mn10 Nb2 O24\n1.0\n-2.500200 4.616826 0.238032\n0.890018 1.548058 21.205657\n5.247753 0.156129 0.237616\nLi Mn Nb O\n8 10 2 24\ndirect\n0.432759 0.354504 0.076937 Li\n0.432422 0.854437 0.076756 Li\n0.922747 0.145502 0.567249 Li\n0.923316 0.645569 0.567677 Li\n0.076694 0.354498 0.433012 Li\n0.075971 0.854619 0.431323 Li\n0.566985 0.145512 0.922975 Li\n0.568664 0.645395 0.924078 Li\n0.164792 0.750015 0.835117 Mn\n0.665488 0.500180 0.334434 Mn\n0.665677 0.999797 0.334539 Mn\n0.334346 0.999734 0.666107 Mn\n0.333982 0.500221 0.665672 Mn\n0.499843 0.250073 0.500113 Mn\n0.499391 0.750011 0.500670 Mn\n0.835948 0.249984 0.164191 Mn\n0.837020 0.750000 0.163038 Mn\n0.163889 0.249983 0.836207 Mn\n0.999812 0.999982 0.000080 Nb\n0.999938 0.499989 0.000199 Nb\n0.156416 0.295157 0.156704 O\n0.157430 0.795289 0.156886 O\n0.843161 0.204881 0.843443 O\n0.843170 0.704736 0.842636 O\n0.304891 0.043634 0.305305 O\n0.304297 0.544019 0.304576 O\n0.694791 0.456319 0.695168 O\n0.695519 0.955940 0.695785 O\n0.662800 0.051881 0.002225 O\n0.662850 0.552070 0.002290 O\n0.997802 0.448100 0.337218 O\n0.997781 0.947912 0.337223 O\n0.002042 0.051863 0.663191 O\n0.001636 0.552111 0.663010 O\n0.336857 0.448113 0.997947 O\n0.337063 0.947867 0.998438 O\n0.592197 0.195047 0.226110 O\n0.592912 0.695373 0.226354 O\n0.773712 0.304988 0.407587 O\n0.773801 0.804667 0.407146 O\n0.225776 0.195040 0.592477 O\n0.228154 0.694776 0.592132 O\n0.407310 0.304973 0.773965 O\n0.407947 0.805238 0.771810 O\n",
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"formula_full": "Li8 Mn10 Nb2 O24",
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{
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"structure_string": "Y4 Zn4 Rh4\n1.0\n4.110360 0.000000 0.000000\n0.000000 6.969556 0.000000\n0.000000 0.000000 8.057797\nY Zn Rh\n4 4 4\ndirect\n0.250000 0.531933 0.185258 Y\n0.750000 0.468067 0.814742 Y\n0.750000 0.968067 0.685258 Y\n0.250000 0.031933 0.314742 Y\n0.250000 0.642817 0.565262 Zn\n0.750000 0.357183 0.434738 Zn\n0.750000 0.857183 0.065262 Zn\n0.250000 0.142817 0.934738 Zn\n0.250000 0.761956 0.878201 Rh\n0.750000 0.238044 0.121799 Rh\n0.750000 0.738044 0.378201 Rh\n0.250000 0.261956 0.621799 Rh\n",
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{
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{
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{
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"structure_string": "Cd12 P14 N2 O48\n1.0\n27.785519 0.000000 0.000000\n0.000000 5.556887 0.000000\n0.000000 2.047354 6.587450\nCd P N O\n12 14 2 48\ndirect\n0.150562 0.002886 0.003009 Cd\n0.849438 0.002886 0.003009 Cd\n0.293842 0.033370 0.609398 Cd\n0.706158 0.033370 0.609398 Cd\n0.064948 0.321600 0.623967 Cd\n0.935052 0.321600 0.623967 Cd\n0.207280 0.393964 0.237822 Cd\n0.792720 0.393964 0.237822 Cd\n0.349663 0.425214 0.844724 Cd\n0.650337 0.425214 0.844724 Cd\n0.435164 0.106134 0.223093 Cd\n0.564836 0.106134 0.223093 Cd\n0.142543 0.882970 0.533884 P\n0.857457 0.882970 0.533884 P\n0.420555 0.967572 0.752920 P\n0.579445 0.967572 0.752920 P\n0.225741 0.507858 0.715500 P\n0.774259 0.507858 0.715500 P\n0.500000 0.685509 0.029969 P\n0.357288 0.545534 0.313375 P\n0.642712 0.545534 0.313375 P\n0.000000 0.740499 0.814989 P\n0.079548 0.460633 0.093395 P\n0.920452 0.460633 0.093395 P\n0.274446 0.919377 0.132073 P\n0.725554 0.919377 0.132073 P\n0.000000 0.938910 0.272553 N\n0.500000 0.468997 0.571038 N\n0.202036 0.353010 0.914277 O\n0.797964 0.353010 0.914277 O\n0.298841 0.072098 0.934681 O\n0.701159 0.072098 0.934681 O\n0.500000 0.406602 0.142239 O\n0.345636 0.366731 0.525708 O\n0.654364 0.366731 0.525708 O\n0.155023 0.061739 0.322102 O\n0.844977 0.061739 0.322102 O\n0.373075 0.835181 0.731647 O\n0.626925 0.835181 0.731647 O\n0.000000 0.019399 0.700755 O\n0.046033 0.694770 0.959694 O\n0.953967 0.694770 0.959694 O\n0.000000 0.551872 0.693749 O\n0.454181 0.731544 0.884265 O\n0.545819 0.731544 0.884265 O\n0.371695 0.391262 0.169197 O\n0.628305 0.391262 0.169197 O\n0.054258 0.346331 0.294564 O\n0.945742 0.346331 0.294564 O\n0.415780 0.150908 0.880981 O\n0.584220 0.150908 0.880981 O\n0.500000 0.871400 0.152414 O\n0.126929 0.592483 0.115326 O\n0.873071 0.592483 0.115326 O\n0.445630 0.085325 0.551611 O\n0.554370 0.085325 0.551611 O\n0.271002 0.071698 0.284913 O\n0.728998 0.071698 0.284913 O\n0.274387 0.622601 0.750055 O\n0.725613 0.622601 0.750055 O\n0.225635 0.806458 0.096534 O\n0.774365 0.806458 0.096534 O\n0.128522 0.038857 0.677749 O\n0.871478 0.038857 0.677749 O\n0.084521 0.276353 0.967524 O\n0.915479 0.276353 0.967524 O\n0.194054 0.757947 0.620892 O\n0.805946 0.757947 0.620892 O\n0.305197 0.665694 0.228786 O\n0.694803 0.665694 0.228786 O\n0.229354 0.355030 0.563092 O\n0.770646 0.355030 0.563092 O\n0.392045 0.750739 0.319065 O\n0.607955 0.750739 0.319065 O\n0.106954 0.683531 0.525825 O\n0.893046 0.683531 0.525825 O\n",
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{
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"structure_string": "K8 Ba4 Sn2 As8\n1.0\n9.197826 5.367805 0.000000\n-9.197826 5.367805 0.000000\n0.000000 0.180151 8.049195\nK Ba Sn As\n8 4 2 8\ndirect\n0.475440 0.949758 0.381007 K\n0.949758 0.475440 0.881007 K\n0.862041 0.720424 0.194204 K\n0.282367 0.134968 0.208476 K\n0.853118 0.138151 0.201725 K\n0.134968 0.282367 0.708476 K\n0.720424 0.862041 0.694204 K\n0.138151 0.853118 0.701725 K\n0.052979 0.529097 0.380021 Ba\n0.476790 0.531253 0.379893 Ba\n0.529097 0.052979 0.880021 Ba\n0.531253 0.476790 0.879893 Ba\n0.664161 0.329168 0.498193 Sn\n0.329168 0.664161 0.998193 Sn\n0.661023 0.337084 0.162266 As\n0.337084 0.661023 0.662266 As\n0.201034 0.390248 0.115105 As\n0.607474 0.799360 0.093575 As\n0.197022 0.806849 0.103203 As\n0.799360 0.607474 0.593575 As\n0.390248 0.201034 0.615105 As\n0.806849 0.197022 0.603203 As\n",
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]
}