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{
"id": "mp-1201853",
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"structure_string": "Sr4 C12 O28\n1.0\n17.106819 0.000000 0.000000\n0.000000 6.382336 0.000000\n0.000000 5.823621 7.237096\nSr C O\n4 12 28\ndirect\n0.951048 0.853133 0.754387 Sr\n0.548952 0.853133 0.254387 Sr\n0.048952 0.146867 0.245613 Sr\n0.451048 0.146867 0.745613 Sr\n0.722127 0.051337 0.826214 C\n0.777873 0.051337 0.326214 C\n0.277873 0.948663 0.173786 C\n0.222127 0.948663 0.673786 C\n0.021846 0.495729 0.426783 C\n0.478154 0.495729 0.926783 C\n0.978154 0.504271 0.573217 C\n0.521846 0.504271 0.073217 C\n0.794620 0.606619 0.253251 C\n0.705380 0.606619 0.753251 C\n0.205380 0.393381 0.746749 C\n0.294620 0.393381 0.246749 C\n0.736568 0.530681 0.340701 O\n0.763432 0.530681 0.840701 O\n0.263432 0.469319 0.659299 O\n0.236568 0.469319 0.159299 O\n0.772685 0.082785 0.728745 O\n0.727315 0.082785 0.228745 O\n0.227315 0.917215 0.271255 O\n0.272685 0.917215 0.771255 O\n0.055109 0.598060 0.959388 O\n0.444891 0.598060 0.459388 O\n0.944891 0.401940 0.040612 O\n0.555109 0.401940 0.540612 O\n0.017181 0.273571 0.453393 O\n0.482819 0.273571 0.953393 O\n0.982819 0.726429 0.546607 O\n0.517181 0.726429 0.046607 O\n0.672248 0.016568 0.926344 O\n0.827752 0.016568 0.426344 O\n0.327752 0.983432 0.073656 O\n0.172248 0.983432 0.573656 O\n0.057941 0.702872 0.297538 O\n0.442059 0.702872 0.797538 O\n0.942059 0.297128 0.702462 O\n0.557941 0.297128 0.202462 O\n0.852158 0.683318 0.164430 O\n0.647842 0.683318 0.664430 O\n0.147842 0.316682 0.835570 O\n0.352158 0.316682 0.335570 O\n",
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{
"id": "mp-753746",
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"structure_string": "Rb2 O1\n1.0\n6.068802 -2.162488 0.000000\n6.068802 2.162488 0.000000\n5.298246 0.000000 3.665420\nRb O\n2 1\ndirect\n0.261801 0.261801 0.261801 Rb\n0.738199 0.738199 0.738199 Rb\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Rb2 O1",
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{
"id": "mp-1223589",
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"structure_string": "La2 Cu1 Sn4\n1.0\n0.000000 0.000000 4.571463\n4.652955 0.000000 0.000000\n2.326478 8.892651 0.000000\nLa Cu Sn\n2 1 4\ndirect\n0.250000 0.905217 0.189565 La\n0.750000 0.110839 0.778322 La\n0.250000 0.693825 0.612349 Cu\n0.250000 0.268193 0.463614 Sn\n0.750000 0.768306 0.463388 Sn\n0.250000 0.550097 0.899806 Sn\n0.750000 0.443522 0.112956 Sn\n",
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"formula_full": "La2 Cu1 Sn4",
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{
"id": "mp-1228214",
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"structure_string": "Ba4 Ti1 Nb9 O18\n1.0\n4.209970 0.000000 0.000000\n0.000000 4.209970 0.000000\n0.000000 0.000000 24.803205\nBa Ti Nb O\n4 1 9 18\ndirect\n0.000000 0.000000 0.416159 Ba\n0.000000 0.000000 0.922662 Ba\n0.000000 0.000000 0.077338 Ba\n0.000000 0.000000 0.583841 Ba\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.249290 Nb\n0.000000 0.500000 0.750710 Nb\n0.500000 0.000000 0.249290 Nb\n0.500000 0.000000 0.750710 Nb\n0.500000 0.500000 0.500000 Nb\n0.500000 0.500000 0.331647 Nb\n0.500000 0.500000 0.834179 Nb\n0.500000 0.500000 0.165821 Nb\n0.500000 0.500000 0.668353 Nb\n0.500000 0.000000 0.336342 O\n0.500000 0.000000 0.836225 O\n0.000000 0.500000 0.336342 O\n0.000000 0.500000 0.836225 O\n0.500000 0.000000 0.163775 O\n0.500000 0.000000 0.663658 O\n0.000000 0.500000 0.163775 O\n0.000000 0.500000 0.663658 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.419136 O\n0.500000 0.500000 0.920453 O\n0.500000 0.500000 0.079547 O\n0.500000 0.500000 0.580864 O\n0.000000 0.000000 0.250256 O\n0.000000 0.000000 0.749744 O\n",
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"formula_full": "Ba4 Ti1 Nb9 O18",
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"spacegroup": 123
},
{
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"created_at": "2022-09-04T14:46:04.692658Z",
"structure_string": "Na2 Ag2 C4 O8\n1.0\n5.316125 0.000000 0.000000\n0.000000 3.555514 0.000000\n0.000000 1.192261 11.031423\nNa Ag C O\n2 2 4 8\ndirect\n0.810203 0.686940 0.854395 Na\n0.189797 0.686940 0.354395 Na\n0.676714 0.297744 0.157142 Ag\n0.323286 0.297744 0.657142 Ag\n0.710725 0.114022 0.438717 C\n0.289275 0.114022 0.938717 C\n0.816944 0.895157 0.558813 C\n0.183056 0.895157 0.058813 C\n0.976053 0.725192 0.048337 O\n0.023947 0.725192 0.548337 O\n0.513916 0.230414 0.937956 O\n0.486084 0.230414 0.437956 O\n0.310115 0.898767 0.155639 O\n0.689885 0.898767 0.655639 O\n0.137694 0.151714 0.848991 O\n0.862306 0.151714 0.348991 O\n",
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"formula_full": "Na2 Ag2 C4 O8",
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},
{
"id": "mp-1219184",
"created_at": "2022-09-04T14:46:04.696176Z",
"structure_string": "Sm2 Cd1 Sb4\n1.0\n4.351780 0.000000 0.000000\n0.000000 4.351780 0.000000\n0.000000 0.000000 10.757927\nSm Cd Sb\n2 1 4\ndirect\n0.500000 0.000000 0.767016 Sm\n0.000000 0.500000 0.232984 Sm\n0.500000 0.500000 0.500000 Cd\n0.500000 0.000000 0.323797 Sb\n0.000000 0.500000 0.676203 Sb\n0.500000 0.500000 0.000000 Sb\n0.000000 0.000000 0.000000 Sb\n",
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"density": 7.336884093351143,
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{
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"structure_string": "Cs8 Ti6 S28\n1.0\n4.319196 10.876259 0.000000\n-4.319196 10.876259 0.000000\n0.000000 5.969918 12.890211\nCs Ti S\n8 6 28\ndirect\n0.025891 0.382219 0.885813 Cs\n0.617781 0.974109 0.614187 Cs\n0.974109 0.617781 0.114187 Cs\n0.382219 0.025891 0.385813 Cs\n0.200847 0.674412 0.647041 Cs\n0.325588 0.799153 0.852959 Cs\n0.799153 0.325588 0.352959 Cs\n0.674412 0.200847 0.147041 Cs\n0.923467 0.410958 0.582237 Ti\n0.589042 0.076533 0.917763 Ti\n0.076533 0.589042 0.417763 Ti\n0.410958 0.923467 0.082237 Ti\n0.763882 0.236118 0.750000 Ti\n0.236118 0.763882 0.250000 Ti\n0.880346 0.198676 0.882255 S\n0.801324 0.119654 0.617745 S\n0.119654 0.801324 0.117745 S\n0.198676 0.880346 0.382255 S\n0.669752 0.468364 0.586914 S\n0.531636 0.330248 0.913086 S\n0.330248 0.531636 0.413086 S\n0.468364 0.669752 0.086914 S\n0.056003 0.113794 0.631443 S\n0.886206 0.943997 0.868557 S\n0.943997 0.886206 0.368557 S\n0.113794 0.056003 0.131443 S\n0.764368 0.427033 0.780249 S\n0.572967 0.235632 0.719751 S\n0.235632 0.572967 0.219751 S\n0.427033 0.764368 0.280249 S\n0.993991 0.562275 0.594149 S\n0.437725 0.006009 0.905851 S\n0.006009 0.437725 0.405851 S\n0.562275 0.993991 0.094149 S\n0.834240 0.823101 0.843956 S\n0.176899 0.165760 0.656044 S\n0.165760 0.176899 0.156044 S\n0.823101 0.834240 0.343956 S\n0.327545 0.380885 0.898946 S\n0.619115 0.672455 0.601054 S\n0.672455 0.619115 0.101054 S\n0.380885 0.327545 0.398946 S\n",
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{
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"structure_string": "Tl1 As1 Pd6\n1.0\n7.443603 -2.278504 0.000000\n7.443603 2.278504 0.000000\n6.746148 0.000000 3.884366\nTl As Pd\n1 1 6\ndirect\n0.500000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 As\n0.633408 0.633408 0.633408 Pd\n0.112986 0.112986 0.112986 Pd\n0.887014 0.887014 0.887014 Pd\n0.366592 0.366592 0.366592 Pd\n0.241418 0.241418 0.241418 Pd\n0.758582 0.758582 0.758582 Pd\n",
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],
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{
"id": "mp-672176",
"created_at": "2022-09-04T14:46:09.959367Z",
"structure_string": "K12 Sc4 Mo12 O48\n1.0\n9.527711 0.000000 0.000000\n0.000000 11.101745 0.000000\n0.000000 0.000000 13.929995\nK Sc Mo O\n12 4 12 48\ndirect\n0.815492 0.230529 0.253991 K\n0.543182 0.760695 0.475250 K\n0.184508 0.769471 0.753991 K\n0.532547 0.982706 0.748204 K\n0.532547 0.517294 0.248204 K\n0.467453 0.017294 0.248204 K\n0.456818 0.239305 0.975250 K\n0.815492 0.269471 0.753991 K\n0.543182 0.739305 0.975250 K\n0.467453 0.482706 0.748204 K\n0.184508 0.730529 0.253991 K\n0.456818 0.260695 0.475250 K\n0.067296 0.248119 0.506618 Sc\n0.067296 0.251881 0.006618 Sc\n0.932704 0.748119 0.506618 Sc\n0.932704 0.751881 0.006618 Sc\n0.748911 0.049585 0.001445 Mo\n0.250123 0.952323 0.007540 Mo\n0.819242 0.836038 0.254357 Mo\n0.749877 0.452323 0.007540 Mo\n0.250123 0.547677 0.507540 Mo\n0.251089 0.950415 0.501445 Mo\n0.180758 0.163962 0.754357 Mo\n0.180758 0.336038 0.254357 Mo\n0.749877 0.047677 0.507540 Mo\n0.251089 0.549585 0.001445 Mo\n0.819242 0.663962 0.754357 Mo\n0.748911 0.450415 0.501445 Mo\n0.613976 0.430342 0.921288 O\n0.915705 0.786292 0.359889 O\n0.312308 0.614002 0.891597 O\n0.070551 0.204601 0.652079 O\n0.092839 0.874493 0.969702 O\n0.907161 0.125507 0.469702 O\n0.386024 0.569658 0.421288 O\n0.201674 0.493466 0.256796 O\n0.773458 0.887109 0.987443 O\n0.908077 0.375076 0.537843 O\n0.907161 0.374493 0.969702 O\n0.084295 0.286292 0.359889 O\n0.690936 0.112072 0.616986 O\n0.649047 0.769612 0.250557 O\n0.385883 0.921437 0.586831 O\n0.309064 0.887928 0.116986 O\n0.221932 0.114138 0.024383 O\n0.309064 0.612072 0.616986 O\n0.649047 0.730388 0.750557 O\n0.915705 0.713708 0.859889 O\n0.778068 0.885862 0.524383 O\n0.798326 0.506534 0.756796 O\n0.929449 0.704601 0.652079 O\n0.614117 0.421437 0.586831 O\n0.385883 0.578563 0.086831 O\n0.070551 0.295399 0.152079 O\n0.226542 0.387109 0.987443 O\n0.687692 0.385998 0.391597 O\n0.084295 0.213708 0.859889 O\n0.091923 0.624924 0.037843 O\n0.614117 0.078563 0.086831 O\n0.386024 0.930342 0.921288 O\n0.773458 0.612891 0.487443 O\n0.350953 0.230388 0.750557 O\n0.929449 0.795399 0.152079 O\n0.687692 0.114002 0.891597 O\n0.690936 0.387928 0.116986 O\n0.798326 0.993466 0.256796 O\n0.221932 0.385862 0.524383 O\n0.092839 0.625507 0.469702 O\n0.201674 0.006534 0.756796 O\n0.350953 0.269612 0.250557 O\n0.613976 0.069658 0.421288 O\n0.908077 0.124924 0.037843 O\n0.778068 0.614138 0.024383 O\n0.091923 0.875076 0.537843 O\n0.312308 0.885998 0.391597 O\n0.226542 0.112891 0.487443 O\n",
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{
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"formula_full": "Cu2 Ge2 I6",
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{
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{
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"structure_string": "Ca1 Y1 Mg14\n1.0\n6.602551 0.002959 0.000000\n-3.298713 5.713537 0.000000\n0.000000 0.000000 10.531109\nCa Y Mg\n1 1 14\ndirect\n0.169899 0.334949 0.125000 Ca\n0.172700 0.836350 0.125000 Y\n0.165350 0.332674 0.625000 Mg\n0.165163 0.832581 0.625000 Mg\n0.662233 0.333364 0.125000 Mg\n0.667732 0.333726 0.625000 Mg\n0.662233 0.828868 0.125000 Mg\n0.667732 0.834005 0.625000 Mg\n0.337524 0.166330 0.383707 Mg\n0.337524 0.166330 0.866293 Mg\n0.337524 0.671195 0.383707 Mg\n0.337524 0.671195 0.866293 Mg\n0.827150 0.163576 0.379250 Mg\n0.827150 0.163576 0.870750 Mg\n0.831280 0.665640 0.377365 Mg\n0.831280 0.665640 0.872635 Mg\n",
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],
"chemical_system": "Ca-Mg-Y",
"density": 1.9608919708732053,
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"volume": 397.3775004700867,
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"formula_full": "Ca1 Y1 Mg14",
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]
}