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{
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"results": [
{
"id": "mp-1097156",
"created_at": "2022-09-04T14:43:01.484187Z",
"structure_string": "Ca1 Tl2 Pb1\n1.0\n-6.233171 6.751380 9.270306\n6.233171 -6.751380 9.270306\n6.233171 6.751380 -9.270306\nCa Tl Pb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.266097 0.266097 Tl\n0.000000 0.733903 0.733903 Tl\n0.000000 0.500000 0.500000 Pb\n",
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"volume": 1560.470832430714,
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"formula_full": "Ca1 Tl2 Pb1",
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{
"id": "mp-849223",
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"structure_string": "Li1 Nb1 Te3 O12\n1.0\n8.676053 0.000000 0.000000\n0.000000 4.968507 0.000000\n0.000000 0.032454 5.235493\nLi Nb Te O\n1 1 3 12\ndirect\n0.723845 0.000000 0.000000 Li\n0.109750 0.000000 0.000000 Nb\n0.416813 0.500000 0.000000 Te\n0.919562 0.000000 0.500000 Te\n0.605873 0.500000 0.500000 Te\n0.262471 0.257794 0.122077 O\n0.581955 0.284762 0.182907 O\n0.918576 0.195125 0.184712 O\n0.442890 0.708419 0.313928 O\n0.072869 0.788211 0.319025 O\n0.751407 0.757488 0.356562 O\n0.751407 0.242512 0.643438 O\n0.072869 0.211789 0.680975 O\n0.442890 0.291581 0.686072 O\n0.918576 0.804875 0.815288 O\n0.581955 0.715238 0.817093 O\n0.262471 0.742206 0.877923 O\n",
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"formula_full": "Li1 Nb1 Te3 O12",
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"updated_at": "2021-11-28T01:36:05.854000Z",
"spacegroup": 3
},
{
"id": "mp-1220577",
"created_at": "2022-09-04T14:43:01.635658Z",
"structure_string": "Nd3 Gd1 Zr4 O14\n1.0\n6.529830 -3.751257 0.000000\n6.529830 3.751257 0.000000\n4.374807 0.000000 6.129573\nNd Gd Zr O\n3 1 4 14\ndirect\n0.000000 0.500000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.500000 0.000000 0.500000 Nd\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 Zr\n0.000000 0.000000 0.500000 Zr\n0.000000 0.500000 0.000000 Zr\n0.126147 0.126147 0.126147 O\n0.873853 0.873853 0.873853 O\n0.875405 0.371904 0.371904 O\n0.369126 0.882008 0.882008 O\n0.371904 0.371904 0.875405 O\n0.882008 0.882008 0.369126 O\n0.882008 0.369126 0.882008 O\n0.371904 0.875405 0.371904 O\n0.124595 0.628096 0.628096 O\n0.630874 0.117992 0.117992 O\n0.628096 0.628096 0.124595 O\n0.117992 0.117992 0.630874 O\n0.117992 0.630874 0.117992 O\n0.628096 0.124595 0.628096 O\n",
"nsites": 22,
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"elements": [
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"chemical_system": "Gd-Nd-O-Zr",
"density": 6.518891377889945,
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"volume": 300.2886454945567,
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"formula_full": "Nd3 Gd1 Zr4 O14",
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},
{
"id": "mp-31122",
"created_at": "2022-09-04T14:43:01.455346Z",
"structure_string": "Er8 Mo4 O24\n1.0\n5.522997 8.199709 0.000000\n-5.522997 8.199709 0.000000\n0.000000 1.679672 5.086854\nEr Mo O\n8 4 24\ndirect\n0.217157 0.448454 0.877315 Er\n0.448454 0.217157 0.377315 Er\n0.782843 0.551546 0.122685 Er\n0.551546 0.782843 0.622685 Er\n0.862920 0.137080 0.250000 Er\n0.137080 0.862920 0.750000 Er\n0.394176 0.605824 0.250000 Er\n0.605824 0.394176 0.750000 Er\n0.987267 0.704319 0.439060 Mo\n0.295681 0.012733 0.060940 Mo\n0.012733 0.295681 0.560940 Mo\n0.704319 0.987267 0.939060 Mo\n0.427582 0.390258 0.578074 O\n0.609742 0.572418 0.921926 O\n0.572418 0.609742 0.421926 O\n0.390258 0.427582 0.078074 O\n0.193976 0.662532 0.581750 O\n0.337468 0.806024 0.918250 O\n0.806024 0.337468 0.418250 O\n0.662532 0.193976 0.081750 O\n0.115795 0.673852 0.125449 O\n0.326148 0.884205 0.374551 O\n0.884205 0.326148 0.874551 O\n0.673852 0.115795 0.625449 O\n0.710661 0.814392 0.863399 O\n0.185608 0.289339 0.636601 O\n0.289339 0.185608 0.136601 O\n0.814392 0.710661 0.363399 O\n0.890980 0.951102 0.986334 O\n0.048898 0.109020 0.513666 O\n0.975566 0.567314 0.747257 O\n0.951102 0.890980 0.486334 O\n0.567314 0.975566 0.247257 O\n0.024434 0.432686 0.252743 O\n0.432686 0.024434 0.752743 O\n0.109020 0.048898 0.013666 O\n",
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"elements": [
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],
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"density": 7.589572827588249,
"density_atomic": 0.07813578593439857,
"volume": 460.7363907521832,
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"formula_full": "Er8 Mo4 O24",
"formula_reduced": "Er2MoO6",
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"energy": -313.8657226,
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"updated_at": "2021-11-28T01:36:02.666000Z",
"spacegroup": 15
},
{
"id": "mp-685174",
"created_at": "2022-09-04T14:43:01.520442Z",
"structure_string": "In64 Br96\n1.0\n13.229480 0.000000 0.000000\n0.000000 13.344534 0.000000\n0.000000 0.067146 33.051302\nIn Br\n64 96\ndirect\n0.939664 0.593417 0.870807 In\n0.939990 0.593773 0.371175 In\n0.938319 0.752103 0.514651 In\n0.932808 0.375255 0.965477 In\n0.933806 0.372247 0.464761 In\n0.900019 0.718109 0.725400 In\n0.901879 0.719793 0.224098 In\n0.863070 0.056097 0.664374 In\n0.863697 0.055288 0.165505 In\n0.861795 0.054766 0.580578 In\n0.860129 0.054614 0.081844 In\n0.788218 0.735878 0.871776 In\n0.788027 0.736223 0.371430 In\n0.770371 0.421034 0.624512 In\n0.772510 0.424872 0.123834 In\n0.729452 0.080415 0.873402 In\n0.729851 0.078875 0.374614 In\n0.711878 0.764030 0.621430 In\n0.715221 0.761039 0.120583 In\n0.638073 0.444837 0.831504 In\n0.638257 0.445425 0.330715 In\n0.632643 0.444366 0.915488 In\n0.636091 0.444185 0.414507 In\n0.603590 0.773707 0.975643 In\n0.598997 0.780800 0.475311 In\n0.566140 0.129445 0.218530 In\n0.565565 0.128754 0.714814 In\n0.561947 0.747145 0.764845 In\n0.562012 0.747226 0.264886 In\n0.559968 0.906542 0.621258 In\n0.561049 0.901013 0.122533 In\n0.549907 0.155286 0.025098 In\n0.439990 0.406227 0.628825 In\n0.439664 0.406583 0.129193 In\n0.438319 0.247897 0.485349 In\n0.433806 0.627753 0.535239 In\n0.432808 0.624745 0.034523 In\n0.401879 0.280207 0.775902 In\n0.400019 0.281891 0.274600 In\n0.363697 0.944712 0.834495 In\n0.363070 0.943903 0.335626 In\n0.360129 0.945386 0.918156 In\n0.361795 0.945234 0.419422 In\n0.288027 0.263777 0.628570 In\n0.288218 0.264122 0.128224 In\n0.272510 0.575128 0.876166 In\n0.270371 0.578966 0.375488 In\n0.229851 0.921125 0.625386 In\n0.229452 0.919585 0.126598 In\n0.215221 0.238961 0.879417 In\n0.211878 0.235970 0.378570 In\n0.138257 0.554575 0.669285 In\n0.138073 0.555163 0.168496 In\n0.136091 0.555815 0.585493 In\n0.132643 0.555634 0.084512 In\n0.098997 0.219200 0.524689 In\n0.103590 0.226293 0.024357 In\n0.066140 0.870555 0.781470 In\n0.065565 0.871246 0.285186 In\n0.062012 0.252774 0.735114 In\n0.061947 0.252855 0.235155 In\n0.061049 0.098987 0.877467 In\n0.059968 0.093458 0.378742 In\n0.049907 0.844714 0.974902 In\n0.962819 0.500119 0.700383 Br\n0.963193 0.500100 0.200466 Br\n0.960874 0.515331 0.552695 Br\n0.959738 0.510656 0.052795 Br\n0.943509 0.113751 0.813987 Br\n0.944809 0.113061 0.314527 Br\n0.936281 0.120567 0.938439 Br\n0.933559 0.125959 0.438255 Br\n0.908172 0.787540 0.624296 Br\n0.908753 0.789178 0.125008 Br\n0.910860 0.400989 0.868386 Br\n0.910090 0.400927 0.368500 Br\n0.839602 0.235028 0.551262 Br\n0.834749 0.233552 0.051063 Br\n0.825393 0.228697 0.698945 Br\n0.825414 0.228789 0.199105 Br\n0.804368 0.859384 0.934035 Br\n0.801378 0.859888 0.433588 Br\n0.802633 0.861032 0.310997 Br\n0.803069 0.860353 0.811055 Br\n0.759526 0.554618 0.956744 Br\n0.759712 0.555073 0.456863 Br\n0.756325 0.558326 0.788351 Br\n0.756516 0.558375 0.288152 Br\n0.743265 0.941698 0.538138 Br\n0.738748 0.948808 0.037762 Br\n0.740230 0.944717 0.706941 Br\n0.739274 0.944520 0.207496 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Br\n0.339602 0.764972 0.448738 Br\n0.334749 0.766448 0.948937 Br\n0.325414 0.771211 0.800895 Br\n0.325393 0.771303 0.301055 Br\n0.301378 0.140112 0.566412 Br\n0.304368 0.140616 0.065965 Br\n0.302633 0.138968 0.689003 Br\n0.303069 0.139647 0.188945 Br\n0.259712 0.444927 0.543137 Br\n0.259526 0.445382 0.043256 Br\n0.256516 0.441625 0.711848 Br\n0.256325 0.441674 0.211649 Br\n0.243265 0.058302 0.461862 Br\n0.238748 0.051192 0.962238 Br\n0.239274 0.055480 0.792504 Br\n0.240230 0.055283 0.293059 Br\n0.192782 0.362961 0.938939 Br\n0.197167 0.360476 0.439033 Br\n0.198332 0.359935 0.816193 Br\n0.198675 0.360135 0.316314 Br\n0.174748 0.728822 0.551037 Br\n0.180272 0.729751 0.052435 Br\n0.160888 0.734956 0.698548 Br\n0.160393 0.734976 0.198723 Br\n0.092397 0.903016 0.878209 Br\n0.089981 0.900757 0.381627 Br\n0.091705 0.287536 0.625735 Br\n0.092292 0.286687 0.125593 Br\n0.065918 0.626519 0.811435 Br\n0.066895 0.625903 0.311824 Br\n0.057278 0.614169 0.934922 Br\n0.054991 0.612941 0.435514 Br\n0.039143 0.015699 0.697014 Br\n0.039873 0.015170 0.197380 Br\n0.037101 0.999975 0.549661 Br\n0.040866 0.007343 0.053526 Br\n",
"nsites": 160,
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],
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"density": 4.2742437792828385,
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"volume": 5834.918025841528,
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"formula_full": "In64 Br96",
"formula_reduced": "In2Br3",
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"energy": -504.59267641,
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"updated_at": "2021-11-28T01:36:07.013000Z",
"spacegroup": 4
},
{
"id": "mp-1225818",
"created_at": "2022-09-04T14:43:01.579467Z",
"structure_string": "Dy1 Ga1 Fe1 Co3\n1.0\n4.009160 0.000000 0.000000\n0.000000 4.917949 0.000000\n0.000000 2.404105 4.413503\nDy Ga Fe Co\n1 1 1 3\ndirect\n0.000000 0.500000 0.500000 Dy\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Fe\n0.000000 0.826271 0.848234 Co\n0.000000 0.173729 0.151766 Co\n0.500000 0.000000 0.000000 Co\n",
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"spacegroup": 10
},
{
"id": "mp-1273535",
"created_at": "2022-09-04T14:43:01.582458Z",
"structure_string": "Li4 V6 Co2 O16\n1.0\n-3.003263 1.694154 4.859540\n-0.011865 3.426738 -4.880085\n-5.797003 -6.674121 -4.768770\nLi V Co O\n4 6 2 16\ndirect\n0.871670 0.441371 0.313664 Li\n0.876943 0.930983 0.813299 Li\n0.123108 0.069042 0.186702 Li\n0.128342 0.558613 0.686341 Li\n0.500054 0.000037 0.499991 V\n0.499977 0.499952 0.499990 V\n0.999955 0.499982 0.000010 V\n0.499991 0.500073 0.999985 V\n0.499953 0.999931 0.999926 V\n0.999989 0.000001 0.500048 V\n0.490666 0.754337 0.249908 Co\n0.509320 0.245669 0.750088 Co\n0.272822 0.147144 0.393040 O\n0.252165 0.628287 0.892746 O\n0.747739 0.371700 0.107161 O\n0.727265 0.852871 0.607049 O\n0.716964 0.092968 0.380438 O\n0.734599 0.580975 0.875768 O\n0.726567 0.649129 0.375188 O\n0.746763 0.146338 0.881658 O\n0.284781 0.641625 0.382316 O\n0.293344 0.126679 0.880450 O\n0.706585 0.873327 0.119504 O\n0.715300 0.358397 0.617772 O\n0.253216 0.853615 0.118258 O\n0.273474 0.350893 0.624886 O\n0.265367 0.419039 0.124188 O\n0.283082 0.907022 0.619626 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.026987318543467,
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"volume": 291.6446027810606,
"volume_molar": 6.272588749435123,
"formula_full": "Li4 V6 Co2 O16",
"formula_reduced": "Li2V3CoO8",
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"spacegroup": 2
},
{
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