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{
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"results": [
{
"id": "mp-1102926",
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"structure_string": "Y4 Ga4 Co4\n1.0\n4.227895 0.000000 0.000000\n0.000000 6.861568 0.000000\n0.000000 0.000000 7.374855\nY Ga Co\n4 4 4\ndirect\n0.250000 0.016551 0.809136 Y\n0.250000 0.516551 0.690864 Y\n0.750000 0.983449 0.190864 Y\n0.750000 0.483449 0.309136 Y\n0.250000 0.173197 0.421858 Ga\n0.250000 0.673197 0.078142 Ga\n0.750000 0.826803 0.578142 Ga\n0.750000 0.326803 0.921858 Ga\n0.250000 0.797722 0.399625 Co\n0.250000 0.297722 0.100375 Co\n0.750000 0.202278 0.600375 Co\n0.750000 0.702278 0.899625 Co\n",
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{
"id": "mp-28672",
"created_at": "2022-09-04T14:46:28.624922Z",
"structure_string": "Zr8 Te4 Br48\n1.0\n16.613933 0.000000 0.000000\n0.000000 7.489576 0.000000\n0.000000 2.502865 19.531196\nZr Te Br\n8 4 48\ndirect\n0.807226 0.185936 0.671893 Zr\n0.307226 0.814064 0.828107 Zr\n0.192774 0.814064 0.328107 Zr\n0.692774 0.185936 0.171893 Zr\n0.685422 0.261225 0.981371 Zr\n0.185422 0.738775 0.518629 Zr\n0.314578 0.738775 0.018629 Zr\n0.814578 0.261225 0.481371 Zr\n0.950298 0.335884 0.837366 Te\n0.450298 0.664116 0.662634 Te\n0.049702 0.664116 0.162634 Te\n0.549702 0.335884 0.337366 Te\n0.561145 0.596122 0.407270 Br\n0.061145 0.403878 0.092730 Br\n0.438855 0.403878 0.592730 Br\n0.938855 0.596122 0.907270 Br\n0.448395 0.152378 0.413929 Br\n0.948395 0.847622 0.086071 Br\n0.551605 0.847622 0.586071 Br\n0.051605 0.152378 0.913929 Br\n0.447267 0.487024 0.254582 Br\n0.947267 0.512976 0.245418 Br\n0.552733 0.512976 0.745418 Br\n0.052733 0.487024 0.754582 Br\n0.815838 0.472243 0.737484 Br\n0.315838 0.527757 0.762516 Br\n0.184162 0.527757 0.262516 Br\n0.684162 0.472243 0.237484 Br\n0.699931 0.019637 0.742992 Br\n0.199931 0.980363 0.757008 Br\n0.300069 0.980363 0.257008 Br\n0.800069 0.019637 0.242992 Br\n0.931706 0.042262 0.741480 Br\n0.431706 0.957738 0.758520 Br\n0.068294 0.957738 0.258520 Br\n0.568294 0.042262 0.241480 Br\n0.704381 0.364218 0.581714 Br\n0.204381 0.635782 0.918286 Br\n0.295619 0.635782 0.418286 Br\n0.795619 0.364218 0.081714 Br\n0.813763 0.946225 0.581432 Br\n0.313763 0.053775 0.918568 Br\n0.186237 0.053775 0.418568 Br\n0.686237 0.946225 0.081432 Br\n0.918234 0.361590 0.576093 Br\n0.418234 0.638410 0.923907 Br\n0.081766 0.638410 0.423907 Br\n0.581766 0.361590 0.076093 Br\n0.688176 0.117217 0.429242 Br\n0.188176 0.882783 0.070758 Br\n0.311824 0.882783 0.570758 Br\n0.811824 0.117217 0.929242 Br\n0.920835 0.119154 0.415877 Br\n0.420835 0.880846 0.084123 Br\n0.079165 0.880846 0.584123 Br\n0.579165 0.119154 0.915877 Br\n0.807249 0.568868 0.414909 Br\n0.307249 0.431132 0.085091 Br\n0.192751 0.431132 0.585091 Br\n0.692751 0.568868 0.914909 Br\n",
"nsites": 60,
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"elements": [
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"Te",
"Br"
],
"chemical_system": "Br-Te-Zr",
"density": 3.4679800622392,
"density_atomic": 0.024688387497748418,
"volume": 2430.2923795842075,
"volume_molar": 24.39260466301908,
"formula_full": "Zr8 Te4 Br48",
"formula_reduced": "Zr2TeBr12",
"formula_anonymous": "AB2C12",
"energy": -249.07044564,
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"spacegroup": 14
},
{
"id": "mp-13061",
"created_at": "2022-09-04T14:46:22.703585Z",
"structure_string": "Y2 O3\n1.0\n1.843816 -3.193584 0.000000\n1.843816 3.193584 0.000000\n0.000000 0.000000 5.919125\nY O\n2 3\ndirect\n0.666667 0.333333 0.750358 Y\n0.333333 0.666667 0.249642 Y\n0.666667 0.333333 0.353675 O\n0.333333 0.666667 0.646325 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 5,
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"volume": 69.70812964704702,
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"formula_full": "Y2 O3",
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"updated_at": "2021-11-28T01:37:34.124000Z",
"spacegroup": 164
},
{
"id": "mp-1094564",
"created_at": "2022-09-04T14:46:28.056593Z",
"structure_string": "Mg5 Sb1\n1.0\n5.460019 -2.775821 0.000000\n5.460019 2.775821 0.000000\n4.048819 0.000000 4.596091\nMg Sb\n5 1\ndirect\n0.000000 0.666708 0.333292 Mg\n0.833128 0.833128 0.833128 Mg\n0.666708 0.333292 0.000000 Mg\n0.333292 0.000000 0.666708 Mg\n0.166872 0.166872 0.166872 Mg\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 6,
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"density": 2.8997476474848263,
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"volume": 139.31703580074893,
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"formula_full": "Mg5 Sb1",
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"formula_anonymous": "AB5",
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"updated_at": "2021-11-28T01:37:35.384000Z",
"spacegroup": 155
},
{
"id": "mp-865965",
"created_at": "2022-09-04T14:46:28.556968Z",
"structure_string": "Li2 Ca1 Si1\n1.0\n0.000000 3.283549 3.283549\n3.283549 0.000000 3.283549\n3.283549 3.283549 0.000000\nLi Ca Si\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Si\n",
"nsites": 4,
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"elements": [
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"chemical_system": "Ca-Li-Si",
"density": 1.9241696624828815,
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"volume": 70.80444133649382,
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"formula_full": "Li2 Ca1 Si1",
"formula_reduced": "Li2CaSi",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-556077",
"created_at": "2022-09-04T14:46:28.747860Z",
"structure_string": "Zn1 Cr6 Si2 Pb10 O32 F2\n1.0\n9.653606 0.000000 0.000000\n3.564051 9.464893 0.000000\n3.076230 3.300856 9.092305\nZn Cr Si Pb O F\n1 6 2 10 32 2\ndirect\n0.500000 0.000000 0.500000 Zn\n0.034480 0.643401 0.282533 Cr\n0.965520 0.356599 0.717467 Cr\n0.740950 0.845632 0.980423 Cr\n0.259050 0.154368 0.019577 Cr\n0.769897 0.162312 0.511513 Cr\n0.230103 0.837688 0.488487 Cr\n0.475494 0.338162 0.209322 Si\n0.524506 0.661838 0.790678 Si\n0.371193 0.739708 0.148952 Pb\n0.628807 0.260292 0.851048 Pb\n0.347560 0.341422 0.567883 Pb\n0.652440 0.658578 0.432117 Pb\n0.177590 0.969030 0.790028 Pb\n0.822410 0.030970 0.209972 Pb\n0.146434 0.251855 0.327193 Pb\n0.853566 0.748145 0.672807 Pb\n0.765108 0.470004 0.080315 Pb\n0.234892 0.529996 0.919685 Pb\n0.977827 0.514843 0.263501 O\n0.022173 0.485157 0.736499 O\n0.184127 0.561071 0.362955 O\n0.815873 0.438929 0.637045 O\n0.112185 0.263652 0.617158 O\n0.887815 0.736348 0.382842 O\n0.083212 0.766196 0.120412 O\n0.916788 0.233804 0.879588 O\n0.649816 0.728590 0.130102 O\n0.350184 0.271410 0.869898 O\n0.633608 0.942394 0.857696 O\n0.366392 0.057606 0.142304 O\n0.785172 0.967808 0.021964 O\n0.214828 0.032192 0.978036 O\n0.894677 0.734875 0.908622 O\n0.105323 0.265125 0.091378 O\n0.892567 0.084512 0.620304 O\n0.107433 0.915488 0.379696 O\n0.850536 0.256751 0.345251 O\n0.149464 0.743249 0.654749 O\n0.717654 0.026462 0.493144 O\n0.282346 0.973538 0.506856 O\n0.619176 0.279497 0.581062 O\n0.380824 0.720503 0.418938 O\n0.512604 0.488379 0.205445 O\n0.487396 0.511621 0.794555 O\n0.430236 0.229620 0.382617 O\n0.569764 0.770380 0.617383 O\n0.366341 0.742111 0.883368 O\n0.633659 0.257889 0.116632 O\n0.326247 0.384125 0.137894 O\n0.673753 0.615875 0.862106 O\n0.390939 0.069294 0.678480 F\n0.609061 0.930706 0.321520 F\n",
"nsites": 53,
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"formula_full": "Zn1 Cr6 Si2 Pb10 O32 F2",
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{
"id": "mp-976976",
"created_at": "2022-09-04T14:46:27.283254Z",
"structure_string": "Mg1 Pd5\n1.0\n4.809469 -2.425153 0.000000\n4.809469 2.425153 0.000000\n3.586596 0.000000 4.018543\nMg Pd\n1 5\ndirect\n0.000000 0.000000 0.000000 Mg\n0.832835 0.500000 0.167165 Pd\n0.167165 0.832835 0.500000 Pd\n0.332557 0.332557 0.332557 Pd\n0.667443 0.667443 0.667443 Pd\n0.500000 0.167165 0.832835 Pd\n",
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{
"id": "mp-1228902",
"created_at": "2022-09-04T14:46:22.697289Z",
"structure_string": "Ba6 Pr2 Y1 Cu12 O24\n1.0\n13.867144 4.392068 0.000000\n-13.867144 4.392068 0.000000\n0.000000 1.805445 5.244816\nBa Pr Y Cu O\n6 2 1 12 24\ndirect\n0.135208 0.864792 0.500000 Ba\n0.470388 0.197319 0.833430 Ba\n0.802681 0.529612 0.166570 Ba\n0.197319 0.470388 0.833430 Ba\n0.529612 0.802681 0.166570 Ba\n0.864792 0.135208 0.500000 Ba\n0.667534 0.667534 0.166290 Pr\n0.332466 0.332466 0.833710 Pr\n0.000000 0.000000 0.500000 Y\n0.269168 0.395186 0.334101 Cu\n0.604814 0.730832 0.665899 Cu\n0.937484 0.062516 0.000000 Cu\n0.730832 0.604814 0.665899 Cu\n0.062516 0.937484 0.000000 Cu\n0.395186 0.269168 0.334101 Cu\n0.120103 0.545722 0.333346 Cu\n0.454278 0.879897 0.666654 Cu\n0.787361 0.212639 0.000000 Cu\n0.879897 0.454278 0.666654 Cu\n0.212639 0.787361 0.000000 Cu\n0.545722 0.120103 0.333346 Cu\n0.443328 0.556672 0.500000 O\n0.782234 0.890996 0.825839 O\n0.109004 0.217766 0.174161 O\n0.890996 0.782234 0.825839 O\n0.217766 0.109004 0.174161 O\n0.556672 0.443328 0.500000 O\n0.890358 0.785026 0.336698 O\n0.214974 0.109642 0.663302 O\n0.555209 0.444791 0.000000 O\n0.109642 0.214974 0.663302 O\n0.444791 0.555209 0.000000 O\n0.785026 0.890358 0.336698 O\n0.186798 0.479431 0.333738 O\n0.520569 0.813202 0.666262 O\n0.853903 0.146097 0.000000 O\n0.813202 0.520569 0.666262 O\n0.146097 0.853903 0.000000 O\n0.479431 0.186798 0.333738 O\n0.052045 0.613685 0.332959 O\n0.386315 0.947955 0.667041 O\n0.719201 0.280799 0.000000 O\n0.947955 0.386315 0.667041 O\n0.280799 0.719201 0.000000 O\n0.613685 0.052045 0.332959 O\n",
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{
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"structure_string": "Na8 As8\n1.0\n5.960362 0.000000 0.000000\n0.000000 6.302723 0.000000\n0.000000 5.266237 10.414524\nNa As\n8 8\ndirect\n0.390433 0.781096 0.329991 Na\n0.890433 0.218904 0.170009 Na\n0.609567 0.218904 0.670009 Na\n0.109567 0.781096 0.829991 Na\n0.663374 0.765249 0.032405 Na\n0.163374 0.234751 0.467595 Na\n0.336626 0.234751 0.967595 Na\n0.836626 0.765249 0.532405 Na\n0.893998 0.679634 0.289288 As\n0.393998 0.320366 0.210712 As\n0.106002 0.320366 0.710712 As\n0.606002 0.679634 0.789288 As\n0.160852 0.687032 0.119349 As\n0.660852 0.312968 0.380651 As\n0.839148 0.312968 0.880651 As\n0.339148 0.687032 0.619349 As\n",
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{
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"structure_string": "Zn1 Hg3\n1.0\n-2.193442 2.193442 5.052836\n2.193442 -2.193442 5.052836\n2.193442 2.193442 -5.052836\nZn Hg\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Hg\n0.250000 0.750000 0.500000 Hg\n0.500000 0.500000 0.000000 Hg\n",
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{
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},
{
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"formula_full": "Ba1 C1 O3",
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]
}