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{
"id": "mp-1030119",
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{
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"structure_string": "Y8 Mn12 O36\n1.0\n5.246808 0.000000 0.000000\n0.000000 7.535072 0.000000\n0.000000 0.000000 16.086056\nY Mn O\n8 12 36\ndirect\n0.983095 0.750000 0.312747 Y\n0.990649 0.750000 0.985681 Y\n0.483095 0.250000 0.187253 Y\n0.490649 0.250000 0.514319 Y\n0.509351 0.750000 0.485681 Y\n0.516905 0.750000 0.812747 Y\n0.009351 0.250000 0.014319 Y\n0.016905 0.250000 0.687253 Y\n0.500000 0.000000 0.000000 Mn\n0.495668 0.004866 0.332909 Mn\n0.504332 0.995134 0.667091 Mn\n0.995668 0.995134 0.167091 Mn\n0.000000 0.000000 0.500000 Mn\n0.004332 0.004866 0.832909 Mn\n0.995668 0.504866 0.167091 Mn\n0.000000 0.500000 0.500000 Mn\n0.004332 0.495134 0.832909 Mn\n0.500000 0.500000 0.000000 Mn\n0.495668 0.495134 0.332909 Mn\n0.504332 0.504866 0.667091 Mn\n0.286255 0.061779 0.095292 O\n0.311530 0.027800 0.436993 O\n0.295989 0.044758 0.763804 O\n0.811530 0.972200 0.063007 O\n0.786255 0.938221 0.404708 O\n0.795989 0.955242 0.736196 O\n0.204011 0.455242 0.263804 O\n0.213745 0.438221 0.595292 O\n0.188470 0.472200 0.936993 O\n0.704011 0.544758 0.236196 O\n0.688470 0.527800 0.563007 O\n0.713745 0.561779 0.904708 O\n0.704011 0.955242 0.236196 O\n0.688470 0.972200 0.563007 O\n0.713745 0.938221 0.904708 O\n0.204011 0.044758 0.263804 O\n0.213745 0.061779 0.595292 O\n0.188470 0.027800 0.936993 O\n0.811530 0.527800 0.063007 O\n0.786255 0.561779 0.404708 O\n0.795989 0.544758 0.736196 O\n0.286255 0.438221 0.095292 O\n0.311530 0.472200 0.436993 O\n0.295989 0.455242 0.763804 O\n0.906184 0.250000 0.156728 O\n0.915817 0.250000 0.496363 O\n0.914464 0.250000 0.827689 O\n0.415817 0.750000 0.003637 O\n0.406184 0.750000 0.343272 O\n0.414464 0.750000 0.672311 O\n0.085536 0.750000 0.172311 O\n0.084183 0.750000 0.503637 O\n0.093816 0.750000 0.843272 O\n0.585536 0.250000 0.327689 O\n0.593816 0.250000 0.656728 O\n0.584183 0.250000 0.996363 O\n",
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"formula_full": "Y8 Mn12 O36",
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{
"id": "mp-1209871",
"created_at": "2022-09-04T14:44:20.813680Z",
"structure_string": "Nd2 Al20 Os4\n1.0\n4.579438 -5.148287 0.000000\n4.579438 5.148287 0.000000\n0.000000 0.000000 9.221798\nNd Al Os\n2 20 4\ndirect\n0.874285 0.125715 0.750000 Nd\n0.125715 0.874285 0.250000 Nd\n0.622145 0.377855 0.549637 Al\n0.377855 0.622145 0.450363 Al\n0.377855 0.622145 0.049637 Al\n0.622145 0.377855 0.950363 Al\n0.226559 0.226559 0.500000 Al\n0.773441 0.773441 0.500000 Al\n0.773441 0.773441 0.000000 Al\n0.226559 0.226559 0.000000 Al\n0.839809 0.160191 0.102286 Al\n0.160191 0.839809 0.897714 Al\n0.160191 0.839809 0.602286 Al\n0.839809 0.160191 0.397714 Al\n0.857081 0.587128 0.750000 Al\n0.142919 0.412872 0.250000 Al\n0.412872 0.142919 0.750000 Al\n0.587128 0.857081 0.250000 Al\n0.219288 0.483338 0.750000 Al\n0.780712 0.516662 0.250000 Al\n0.516662 0.780712 0.750000 Al\n0.483338 0.219288 0.250000 Al\n0.000000 0.500000 0.500000 Os\n0.000000 0.500000 0.000000 Os\n0.500000 0.000000 0.000000 Os\n0.500000 0.000000 0.500000 Os\n",
"nsites": 26,
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"density": 6.068229042213162,
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"volume": 434.8310353376958,
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"formula_full": "Nd2 Al20 Os4",
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{
"id": "mp-569903",
"created_at": "2022-09-04T14:44:18.467259Z",
"structure_string": "Cs2 Er2 Nb12 Br36\n1.0\n4.974585 -8.616234 0.000000\n4.974585 8.616234 0.000000\n0.000000 0.000000 18.545176\nCs Er Nb Br\n2 2 12 36\ndirect\n0.666667 0.333333 0.750000 Cs\n0.333333 0.666667 0.250000 Cs\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n0.037877 0.187632 0.934995 Nb\n0.187632 0.037877 0.434995 Nb\n0.149754 0.187632 0.565005 Nb\n0.850246 0.812368 0.434995 Nb\n0.812368 0.962123 0.565005 Nb\n0.962123 0.149754 0.434995 Nb\n0.812368 0.850246 0.934995 Nb\n0.149754 0.962123 0.934995 Nb\n0.850246 0.037877 0.065005 Nb\n0.962123 0.812368 0.065005 Nb\n0.037877 0.850246 0.565005 Nb\n0.187632 0.149754 0.065005 Nb\n0.140359 0.725388 0.000925 Br\n0.045391 0.230339 0.159397 Br\n0.636868 0.549969 0.337410 Br\n0.859641 0.274612 0.999075 Br\n0.725388 0.140359 0.500925 Br\n0.725388 0.585029 0.999075 Br\n0.230339 0.045391 0.659397 Br\n0.414971 0.140359 0.999075 Br\n0.815052 0.769661 0.659397 Br\n0.954609 0.769661 0.840603 Br\n0.769661 0.815052 0.159397 Br\n0.859641 0.585029 0.500925 Br\n0.363132 0.450031 0.662590 Br\n0.913101 0.549969 0.162590 Br\n0.815052 0.045391 0.840603 Br\n0.585029 0.725388 0.499075 Br\n0.086899 0.636868 0.662590 Br\n0.086899 0.450031 0.837410 Br\n0.549969 0.636868 0.837410 Br\n0.140359 0.414971 0.499075 Br\n0.230339 0.184948 0.840603 Br\n0.954609 0.184948 0.659397 Br\n0.274612 0.859641 0.499075 Br\n0.363132 0.913101 0.837410 Br\n0.274612 0.414971 0.000925 Br\n0.045391 0.815052 0.340603 Br\n0.450031 0.363132 0.162590 Br\n0.184948 0.954609 0.159397 Br\n0.769661 0.954609 0.340603 Br\n0.414971 0.274612 0.500925 Br\n0.585029 0.859641 0.000925 Br\n0.184948 0.230339 0.340603 Br\n0.913101 0.363132 0.337410 Br\n0.549969 0.913101 0.662590 Br\n0.636868 0.086899 0.162590 Br\n0.450031 0.086899 0.337410 Br\n",
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{
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"structure_string": "Tb2\n1.0\n1.820192 -3.152665 0.000000\n1.820192 3.152665 0.000000\n0.000000 0.000000 5.663585\nTb\n2\ndirect\n0.333333 0.666667 0.250000 Tb\n0.666667 0.333333 0.750000 Tb\n",
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{
"id": "mp-989638",
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"structure_string": "Ca2 Tc2 N6\n1.0\n1.827875 6.183680 0.000000\n-1.827875 6.183680 0.000000\n0.000000 1.754829 6.233665\nCa Tc N\n2 2 6\ndirect\n0.378440 0.378440 0.328670 Ca\n0.621560 0.621560 0.671330 Ca\n0.154770 0.154770 0.150750 Tc\n0.845230 0.845230 0.849250 Tc\n0.156730 0.156730 0.422290 N\n0.680180 0.680180 0.007440 N\n0.997490 0.997490 0.902470 N\n0.843270 0.843270 0.577710 N\n0.002510 0.002510 0.097530 N\n0.319820 0.319820 0.992560 N\n",
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{
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"structure_string": "Mg4 Si8\n1.0\n3.428883 -0.052015 0.068078\n-3.562609 9.567207 -0.116679\n0.116331 -0.029748 6.360400\nMg Si\n4 8\ndirect\n0.251058 0.999845 0.041744 Mg\n0.251448 0.500155 0.791581 Mg\n0.251097 0.999857 0.541640 Mg\n0.251427 0.500153 0.291683 Mg\n0.944539 0.197573 0.291147 Si\n0.557713 0.802030 0.291183 Si\n0.944909 0.697939 0.542265 Si\n0.944114 0.196982 0.792284 Si\n0.558185 0.302440 0.542151 Si\n0.558251 0.802720 0.792380 Si\n0.944474 0.697295 0.040956 Si\n0.558537 0.303011 0.040987 Si\n",
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{
"id": "mp-760235",
"created_at": "2022-09-04T14:44:18.777751Z",
"structure_string": "Na12 Co8 O16\n1.0\n5.639402 0.000000 0.000000\n0.000000 8.604237 0.000000\n0.000000 0.000000 10.092272\nNa Co O\n12 8 16\ndirect\n0.039059 0.146148 0.100940 Na\n0.039059 0.146148 0.399060 Na\n0.137366 0.822070 0.250000 Na\n0.362634 0.322070 0.750000 Na\n0.460941 0.646148 0.899060 Na\n0.460941 0.646148 0.600940 Na\n0.539059 0.353852 0.100940 Na\n0.539059 0.353852 0.399060 Na\n0.637366 0.677930 0.250000 Na\n0.862634 0.177930 0.750000 Na\n0.960941 0.853852 0.600940 Na\n0.960941 0.853852 0.899060 Na\n0.044294 0.486896 0.119472 Co\n0.044294 0.486896 0.380528 Co\n0.455706 0.986896 0.880528 Co\n0.455706 0.986896 0.619472 Co\n0.544294 0.013104 0.119472 Co\n0.544294 0.013104 0.380528 Co\n0.955706 0.513104 0.619472 Co\n0.955706 0.513104 0.880528 Co\n0.125524 0.636318 0.750000 O\n0.203616 0.399172 0.532212 O\n0.203616 0.399172 0.967788 O\n0.228292 0.056938 0.750000 O\n0.271708 0.556938 0.250000 O\n0.296384 0.899172 0.032212 O\n0.296384 0.899172 0.467788 O\n0.374476 0.136318 0.250000 O\n0.625524 0.863682 0.750000 O\n0.703616 0.100828 0.532212 O\n0.703616 0.100828 0.967788 O\n0.728292 0.443062 0.750000 O\n0.771708 0.943062 0.250000 O\n0.796384 0.600828 0.032212 O\n0.796384 0.600828 0.467788 O\n0.874476 0.363682 0.250000 O\n",
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{
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"structure_string": "Mn8 Zn8 Bi8 O40\n1.0\n5.322443 0.000000 0.000000\n0.000000 10.750183 0.000000\n0.000000 0.000000 15.267457\nMn Zn Bi O\n8 8 8 40\ndirect\n0.966062 0.395509 0.406574 Mn\n0.533938 0.895509 0.593426 Mn\n0.033938 0.604491 0.593426 Mn\n0.466062 0.104491 0.406574 Mn\n0.033938 0.104491 0.906574 Mn\n0.966062 0.895509 0.093426 Mn\n0.533938 0.395509 0.906574 Mn\n0.466062 0.604491 0.093426 Mn\n0.479285 0.360011 0.541749 Zn\n0.979285 0.139989 0.541749 Zn\n0.979285 0.639989 0.958251 Zn\n0.020715 0.360011 0.041749 Zn\n0.520715 0.139989 0.041749 Zn\n0.020715 0.860011 0.458251 Zn\n0.520715 0.639989 0.458251 Zn\n0.479285 0.860011 0.958251 Zn\n0.990903 0.855863 0.774513 Bi\n0.009097 0.144137 0.225487 Bi\n0.509097 0.355863 0.225487 Bi\n0.009097 0.644137 0.274513 Bi\n0.490903 0.144137 0.725487 Bi\n0.490903 0.644137 0.774513 Bi\n0.509097 0.855863 0.274513 Bi\n0.990903 0.355863 0.725487 Bi\n0.919036 0.334700 0.302377 O\n0.316246 0.044159 0.943795 O\n0.183754 0.544159 0.056205 O\n0.302988 0.781843 0.853948 O\n0.197012 0.281843 0.146052 O\n0.919036 0.834700 0.197623 O\n0.197012 0.781843 0.353948 O\n0.580964 0.834700 0.697623 O\n0.316246 0.544159 0.556205 O\n0.080964 0.665300 0.697623 O\n0.580964 0.334700 0.802377 O\n0.637854 0.197017 0.475553 O\n0.816246 0.955841 0.556205 O\n0.697012 0.718157 0.353948 O\n0.165558 0.020553 0.119209 O\n0.816246 0.455841 0.943795 O\n0.080964 0.165300 0.802377 O\n0.802988 0.218157 0.646052 O\n0.137854 0.802983 0.024447 O\n0.183754 0.044159 0.443795 O\n0.362146 0.802983 0.524447 O\n0.834442 0.979447 0.880791 O\n0.697012 0.218157 0.146052 O\n0.665558 0.979447 0.380791 O\n0.362146 0.302983 0.975553 O\n0.137854 0.302983 0.475553 O\n0.683754 0.455841 0.443795 O\n0.683754 0.955841 0.056205 O\n0.665558 0.479447 0.119209 O\n0.862146 0.697017 0.524447 O\n0.862146 0.197017 0.975553 O\n0.637854 0.697017 0.024447 O\n0.834442 0.479447 0.619209 O\n0.802988 0.718157 0.853948 O\n0.302988 0.281843 0.646052 O\n0.165558 0.520553 0.380791 O\n0.334442 0.520553 0.880791 O\n0.419036 0.165300 0.302377 O\n0.334442 0.020553 0.619209 O\n0.419036 0.665300 0.197623 O\n",
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],
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"formula_full": "Mn8 Zn8 Bi8 O40",
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"updated_at": "2021-11-28T01:36:27.064000Z",
"spacegroup": 61
},
{
"id": "mp-1216975",
"created_at": "2022-09-04T14:44:18.804568Z",
"structure_string": "Ti1 Cr3 Te4\n1.0\n2.047167 7.149559 0.000000\n-2.047167 7.149559 0.000000\n0.000000 3.482518 6.215766\nTi Cr Te\n1 3 4\ndirect\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 0.000000 Cr\n0.252374 0.252374 0.745340 Cr\n0.747626 0.747626 0.254660 Cr\n0.627059 0.627059 0.707315 Te\n0.126204 0.126204 0.206298 Te\n0.873796 0.873796 0.793702 Te\n0.372941 0.372941 0.292685 Te\n",
"nsites": 8,
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"elements": [
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"Cr",
"Te"
],
"chemical_system": "Cr-Te-Ti",
"density": 6.518465785362266,
"density_atomic": 0.04396760487434814,
"volume": 181.9521446042518,
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"formula_full": "Ti1 Cr3 Te4",
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"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:36:37.431000Z",
"spacegroup": 12
},
{
"id": "mp-1099812",
"created_at": "2022-09-04T14:44:18.823894Z",
"structure_string": "Ba16 Sr16 Co8 Cu24 O80\n1.0\n0.037020 0.011028 11.256016\n11.205442 -0.003024 0.038694\n-5.625116 16.228002 -5.632457\nBa Sr Co Cu O\n16 16 8 24 80\ndirect\n0.305993 0.055190 0.117696 Ba\n0.304204 0.059349 0.618031 Ba\n0.305015 0.557224 0.115820 Ba\n0.805809 0.059449 0.117387 Ba\n0.808193 0.552666 0.115685 Ba\n0.189356 0.946402 0.387171 Ba\n0.186905 0.942124 0.878071 Ba\n0.686503 0.437265 0.876393 Ba\n0.053786 0.313315 0.119066 Ba\n0.058590 0.808378 0.115720 Ba\n0.558642 0.310977 0.119714 Ba\n0.554484 0.810570 0.117095 Ba\n0.441322 0.688682 0.385157 Ba\n0.437677 0.690566 0.878597 Ba\n0.938526 0.690189 0.385828 Ba\n0.934201 0.687955 0.875937 Ba\n0.306832 0.552115 0.607964 Sr\n0.808047 0.060273 0.610331 Sr\n0.801989 0.555156 0.607904 Sr\n0.197685 0.445313 0.394499 Sr\n0.191761 0.438426 0.885234 Sr\n0.697195 0.446145 0.394755 Sr\n0.699963 0.948788 0.394012 Sr\n0.689934 0.944113 0.884544 Sr\n0.053316 0.306668 0.608679 Sr\n0.052219 0.799488 0.607129 Sr\n0.558401 0.307538 0.609066 Sr\n0.553691 0.798473 0.608463 Sr\n0.450749 0.199497 0.393910 Sr\n0.440977 0.193657 0.888767 Sr\n0.946518 0.197268 0.394528 Sr\n0.945289 0.197197 0.887538 Sr\n0.990574 0.998332 0.990197 Co\n0.993187 0.493506 0.987781 Co\n0.493748 0.995454 0.989673 Co\n0.503408 0.002404 0.503317 Co\n0.493251 0.494150 0.990557 Co\n0.240491 0.742680 0.985365 Co\n0.741369 0.240879 0.984503 Co\n0.745398 0.748505 0.996287 Co\n0.000847 0.003783 0.505448 Cu\n0.002812 0.500439 0.502759 Cu\n0.502260 0.500422 0.502470 Cu\n0.246151 0.247641 0.994622 Cu\n0.252664 0.252336 0.502779 Cu\n0.252164 0.751063 0.504489 Cu\n0.752743 0.252177 0.502040 Cu\n0.752244 0.754728 0.506567 Cu\n0.118484 0.108089 0.254413 Cu\n0.108946 0.101250 0.747492 Cu\n0.120942 0.600068 0.254738 Cu\n0.114199 0.591001 0.745162 Cu\n0.620627 0.106194 0.257038 Cu\n0.617072 0.094992 0.747950 Cu\n0.619291 0.604053 0.252351 Cu\n0.614762 0.602283 0.746787 Cu\n0.370121 0.393402 0.252780 Cu\n0.361948 0.399048 0.747354 Cu\n0.374874 0.906001 0.258277 Cu\n0.367043 0.903801 0.748800 Cu\n0.870742 0.395326 0.257976 Cu\n0.866850 0.394005 0.744118 Cu\n0.865280 0.903120 0.252137 Cu\n0.858796 0.909052 0.749020 Cu\n0.120702 0.130365 0.499467 O\n0.109290 0.116196 0.995032 O\n0.127914 0.625123 0.501456 O\n0.117280 0.618723 0.991202 O\n0.626731 0.127084 0.497626 O\n0.618596 0.117887 0.989531 O\n0.625860 0.626381 0.500298 O\n0.611255 0.613973 0.995098 O\n0.112403 0.380790 0.995786 O\n0.128326 0.376582 0.504461 O\n0.129138 0.863975 0.996539 O\n0.123177 0.876410 0.508046 O\n0.629474 0.359607 0.995797 O\n0.627687 0.378012 0.505527 O\n0.616452 0.881208 0.997118 O\n0.624345 0.886637 0.508490 O\n0.384941 0.121152 0.499895 O\n0.381299 0.114359 0.994210 O\n0.372716 0.619701 0.500138 O\n0.357296 0.628913 0.992977 O\n0.873283 0.123986 0.497397 O\n0.861512 0.128826 0.992972 O\n0.870954 0.623685 0.500874 O\n0.876103 0.613791 0.992986 O\n0.378827 0.381329 0.996887 O\n0.378682 0.375976 0.504296 O\n0.372828 0.876643 0.998763 O\n0.378879 0.876835 0.508639 O\n0.873702 0.373086 0.996089 O\n0.876734 0.378827 0.506110 O\n0.879153 0.885055 0.997589 O\n0.873602 0.881421 0.508208 O\n0.068286 0.085107 0.142759 O\n0.059809 0.091464 0.638209 O\n0.076164 0.584221 0.145170 O\n0.080784 0.584161 0.637361 O\n0.573980 0.084923 0.146311 O\n0.580763 0.091499 0.640483 O\n0.574390 0.579044 0.140277 O\n0.574704 0.585572 0.637315 O\n0.442396 0.408651 0.362572 O\n0.428661 0.412091 0.860384 O\n0.444155 0.923281 0.368489 O\n0.433281 0.922409 0.860249 O\n0.942423 0.411180 0.367758 O\n0.937750 0.410356 0.855663 O\n0.926984 0.919154 0.362422 O\n0.927452 0.928308 0.862414 O\n0.315971 0.307187 0.139255 O\n0.320715 0.310044 0.636514 O\n0.328076 0.811166 0.149145 O\n0.331998 0.800919 0.642007 O\n0.819359 0.309051 0.147301 O\n0.822005 0.298711 0.634934 O\n0.820522 0.810805 0.138508 O\n0.826626 0.805280 0.641537 O\n0.192136 0.202792 0.363849 O\n0.183787 0.192718 0.860575 O\n0.181328 0.694844 0.363807 O\n0.179425 0.687264 0.857499 O\n0.692340 0.205468 0.365476 O\n0.694940 0.186694 0.859326 O\n0.678019 0.706060 0.359856 O\n0.679043 0.696461 0.859472 O\n0.470091 0.049958 0.261142 O\n0.466861 0.050131 0.758622 O\n0.474546 0.521266 0.249073 O\n0.461185 0.530867 0.741077 O\n0.972499 0.044255 0.262116 O\n0.952338 0.053871 0.750644 O\n0.974007 0.521345 0.250503 O\n0.956224 0.532247 0.736141 O\n0.225701 0.465698 0.262691 O\n0.203962 0.443696 0.748625 O\n0.223082 0.974119 0.251122 O\n0.206400 0.958379 0.736216 O\n0.725717 0.471224 0.264500 O\n0.713704 0.460278 0.740520 O\n0.715206 0.964627 0.259267 O\n0.695995 0.938024 0.745405 O\n",
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],
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"density": 5.576784511506165,
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"volume": 2047.2952706012184,
"volume_molar": 8.56187520614085,
"formula_full": "Ba16 Sr16 Co8 Cu24 O80",
"formula_reduced": "Ba2Sr2CoCu3O10",
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"energy": -883.1039088,
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"updated_at": "2021-11-28T01:36:25.624000Z",
"spacegroup": 1
},
{
"id": "mp-759724",
"created_at": "2022-09-04T14:44:18.833340Z",
"structure_string": "Li3 Mn1 F7\n1.0\n4.861589 -3.058699 0.000000\n4.861589 3.058699 0.000000\n2.937190 0.000000 4.935950\nLi Mn F\n3 1 7\ndirect\n0.623216 0.103355 0.623216 Li\n0.103355 0.623216 0.623216 Li\n0.623216 0.623216 0.103355 Li\n0.001504 0.001504 0.001504 Mn\n0.784655 0.209838 0.784655 F\n0.209838 0.784655 0.784655 F\n0.784655 0.784655 0.209838 F\n0.747106 0.747106 0.747106 F\n0.229009 0.787565 0.229009 F\n0.229009 0.229009 0.787565 F\n0.787565 0.229009 0.229009 F\n",
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"elements": [
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],
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"volume": 146.79650952454173,
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"formula_full": "Li3 Mn1 F7",
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}
]
}