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{
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{
"id": "mp-1228257",
"created_at": "2022-09-04T14:48:09.391895Z",
"structure_string": "Ba2 Y1 Cu3 Pb1 O7\n1.0\n1.941964 14.404194 0.000000\n-1.941964 14.404194 0.000000\n0.000000 0.479290 3.875644\nBa Y Cu Pb O\n2 1 3 1 7\ndirect\n0.429575 0.429575 0.569881 Ba\n0.689178 0.689178 0.318818 Ba\n0.558883 0.558883 0.440765 Y\n0.847529 0.847529 0.181762 Cu\n0.001215 0.001215 0.998014 Cu\n0.116425 0.116425 0.884509 Cu\n0.286527 0.286527 0.715130 Pb\n0.007812 0.007812 0.492025 O\n0.507972 0.507972 0.990554 O\n0.109487 0.109487 0.390505 O\n0.609265 0.609265 0.891493 O\n0.209426 0.209426 0.803378 O\n0.910575 0.910575 0.073418 O\n0.783862 0.783862 0.332039 O\n",
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{
"id": "mp-1096438",
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"structure_string": "Mg2 Cu1 Pd1\n1.0\n-4.977301 5.501246 7.778046\n4.977301 -5.501246 7.778046\n4.977301 5.501246 -7.778046\nMg Cu Pd\n2 1 1\ndirect\n0.000000 0.253653 0.253653 Mg\n0.000000 0.746347 0.746347 Mg\n0.000000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Pd\n",
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},
{
"id": "mp-1194041",
"created_at": "2022-09-04T14:48:09.393623Z",
"structure_string": "Dy6 Cu23\n1.0\n0.000000 6.069099 6.069099\n6.069099 0.000000 6.069099\n6.069099 6.069099 0.000000\nDy Cu\n6 23\ndirect\n0.713779 0.713779 0.286221 Dy\n0.286221 0.713779 0.286221 Dy\n0.713779 0.286221 0.286221 Dy\n0.286221 0.286221 0.713779 Dy\n0.713779 0.286221 0.713779 Dy\n0.286221 0.713779 0.713779 Dy\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.878326 0.878326 0.365021 Cu\n0.878326 0.365021 0.878326 Cu\n0.365021 0.878326 0.878326 Cu\n0.878326 0.878326 0.878326 Cu\n0.121674 0.121674 0.634979 Cu\n0.121674 0.634979 0.121674 Cu\n0.634979 0.121674 0.121674 Cu\n0.121674 0.121674 0.121674 Cu\n0.672830 0.672830 0.981510 Cu\n0.672830 0.981510 0.672830 Cu\n0.981510 0.672830 0.672830 Cu\n0.672830 0.672830 0.672830 Cu\n0.327170 0.327170 0.018490 Cu\n0.327170 0.018490 0.327170 Cu\n0.018490 0.327170 0.327170 Cu\n0.327170 0.327170 0.327170 Cu\n",
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"formula_full": "Dy6 Cu23",
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"spacegroup": 225
},
{
"id": "mp-1201071",
"created_at": "2022-09-04T14:48:09.412534Z",
"structure_string": "Mg4 H56 Se4 O44\n1.0\n0.000000 0.000000 -6.882699\n0.000000 -12.267555 0.000000\n-12.352986 0.000000 0.000000\nMg H Se O\n4 56 4 44\ndirect\n0.959316 0.894841 0.584373 Mg\n0.459316 0.105159 0.915627 Mg\n0.040684 0.605159 0.084373 Mg\n0.540684 0.394841 0.415627 Mg\n0.900836 0.778528 0.766172 H\n0.400836 0.221472 0.733828 H\n0.099164 0.721472 0.266172 H\n0.599164 0.278528 0.233828 H\n0.128777 0.806305 0.765530 H\n0.628777 0.193695 0.734470 H\n0.871223 0.693695 0.265530 H\n0.371223 0.306305 0.234470 H\n0.698814 0.727774 0.578927 H\n0.198814 0.272226 0.921073 H\n0.301186 0.772226 0.078927 H\n0.801186 0.227774 0.421073 H\n0.750286 0.749036 0.456754 H\n0.250286 0.250964 0.043246 H\n0.249714 0.750964 0.956754 H\n0.749714 0.249036 0.543246 H\n0.304198 0.776596 0.576992 H\n0.804198 0.223404 0.923008 H\n0.695802 0.723404 0.076992 H\n0.195802 0.276596 0.423008 H\n0.248059 0.817399 0.457889 H\n0.748059 0.182601 0.042111 H\n0.751941 0.682601 0.957889 H\n0.251941 0.317399 0.542111 H\n0.801340 0.950067 0.388424 H\n0.301340 0.049933 0.111576 H\n0.198660 0.549933 0.888424 H\n0.698660 0.450067 0.611576 H\n0.979939 0.028857 0.406514 H\n0.479939 0.971143 0.093486 H\n0.020061 0.471143 0.906514 H\n0.520061 0.528857 0.593486 H\n0.024866 0.106370 0.636865 H\n0.524866 0.893630 0.863135 H\n0.975134 0.393630 0.136865 H\n0.475134 0.606370 0.363135 H\n0.223027 0.058661 0.585975 H\n0.723027 0.941339 0.914025 H\n0.776973 0.441339 0.085975 H\n0.276973 0.558661 0.414025 H\n0.670289 0.969384 0.719915 H\n0.170289 0.030616 0.780085 H\n0.329711 0.530616 0.219915 H\n0.829711 0.469384 0.280085 H\n0.605082 0.000512 0.599197 H\n0.105082 0.999488 0.900803 H\n0.394918 0.499488 0.099197 H\n0.894918 0.500512 0.400803 H\n0.454017 0.019978 0.439832 H\n0.954017 0.980022 0.060168 H\n0.545983 0.480022 0.939832 H\n0.045983 0.519978 0.560168 H\n0.500668 0.136149 0.485679 H\n0.000668 0.863851 0.014321 H\n0.499332 0.363851 0.985679 H\n0.999332 0.636149 0.514321 H\n0.996220 0.323225 0.719063 Se\n0.496220 0.676775 0.780937 Se\n0.003780 0.176775 0.219063 Se\n0.503780 0.823225 0.280937 Se\n0.921751 0.442968 0.670701 O\n0.421751 0.557033 0.829299 O\n0.078249 0.057032 0.170701 O\n0.578249 0.942967 0.329299 O\n0.986244 0.322101 0.855339 O\n0.486245 0.677899 0.644661 O\n0.013756 0.177899 0.355339 O\n0.513756 0.822101 0.144661 O\n0.222349 0.297713 0.677018 O\n0.722348 0.702287 0.822982 O\n0.777652 0.202287 0.177018 O\n0.277651 0.797713 0.322982 O\n0.852069 0.222379 0.669993 O\n0.352069 0.777621 0.830007 O\n0.147931 0.277621 0.169993 O\n0.647931 0.722379 0.330007 O\n0.001266 0.827669 0.734938 O\n0.501266 0.172331 0.765062 O\n0.998734 0.672331 0.234938 O\n0.498734 0.327669 0.265062 O\n0.806563 0.752577 0.531095 O\n0.306563 0.247423 0.968905 O\n0.193437 0.747423 0.031095 O\n0.693437 0.252577 0.468905 O\n0.221477 0.827655 0.536661 O\n0.721477 0.172345 0.963339 O\n0.778523 0.672345 0.036661 O\n0.278523 0.327655 0.463339 O\n0.921048 0.960631 0.432544 O\n0.421048 0.039369 0.067456 O\n0.078952 0.539369 0.932544 O\n0.578952 0.460631 0.567456 O\n0.107243 0.040371 0.630850 O\n0.607243 0.959629 0.869150 O\n0.892757 0.459629 0.130850 O\n0.392757 0.540371 0.369150 O\n0.704029 0.961600 0.643041 O\n0.204029 0.038400 0.856959 O\n0.295971 0.538400 0.143041 O\n0.795971 0.461601 0.356959 O\n0.438917 0.066000 0.505110 O\n0.938917 0.934000 0.994890 O\n0.561083 0.434000 0.005110 O\n0.061083 0.566000 0.494890 O\n",
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],
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"density": 1.868251752270522,
"density_atomic": 0.10354640264715961,
"volume": 1043.0106429483242,
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"formula_full": "Mg4 H56 Se4 O44",
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"energy": -581.05311193,
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"spacegroup": 19
},
{
"id": "mp-1199320",
"created_at": "2022-09-04T14:48:09.420965Z",
"structure_string": "Na8 Cr4 P8 O30\n1.0\n9.877316 0.000000 0.000000\n0.000000 7.865719 0.000000\n0.000000 6.116156 8.568521\nNa Cr P O\n8 4 8 30\ndirect\n0.341405 0.855846 0.680291 Na\n0.158595 0.855846 0.180291 Na\n0.658595 0.144154 0.319709 Na\n0.841405 0.144154 0.819709 Na\n0.535491 0.845943 0.213489 Na\n0.964509 0.845943 0.713489 Na\n0.464509 0.154057 0.786511 Na\n0.035491 0.154057 0.286511 Na\n0.243950 0.369681 0.947471 Cr\n0.256050 0.369681 0.447471 Cr\n0.756050 0.630319 0.052529 Cr\n0.743950 0.630319 0.552529 Cr\n0.353576 0.128765 0.300038 P\n0.146424 0.128765 0.800038 P\n0.646424 0.871235 0.699962 P\n0.853576 0.871235 0.199962 P\n0.376128 0.581023 0.102611 P\n0.123872 0.581023 0.602611 P\n0.623872 0.418977 0.897389 P\n0.876128 0.418977 0.397389 P\n0.254217 0.144346 0.179772 O\n0.245783 0.144346 0.679772 O\n0.745783 0.855654 0.820228 O\n0.754217 0.855654 0.320228 O\n0.441404 0.345547 0.209634 O\n0.058596 0.345547 0.709634 O\n0.558596 0.654453 0.790366 O\n0.941404 0.654453 0.290366 O\n0.229664 0.127161 0.925162 O\n0.270336 0.127161 0.425162 O\n0.770336 0.872839 0.074838 O\n0.729664 0.872839 0.574838 O\n0.457460 0.958894 0.362008 O\n0.042540 0.958894 0.862008 O\n0.542540 0.041106 0.637992 O\n0.957460 0.041106 0.137992 O\n0.228123 0.581582 0.712403 O\n0.271877 0.581582 0.212403 O\n0.771877 0.418418 0.287597 O\n0.728123 0.418418 0.787597 O\n0.306543 0.601169 0.963525 O\n0.193457 0.601169 0.463525 O\n0.693457 0.398831 0.036475 O\n0.806543 0.398831 0.536475 O\n0.492525 0.731338 0.056033 O\n0.007475 0.731338 0.556033 O\n0.507475 0.268662 0.943967 O\n0.992525 0.268662 0.443967 O\n0.500000 0.500000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Li8 Cu4 Si6 O20\n1.0\n2.751436 4.631422 0.000000\n-2.751436 4.631422 0.000000\n0.000000 2.345317 16.077306\nLi Cu Si O\n8 4 6 20\ndirect\n0.835285 0.682447 0.946874 Li\n0.584142 0.787522 0.765600 Li\n0.682447 0.835285 0.446874 Li\n0.787522 0.584142 0.265600 Li\n0.212478 0.415858 0.734400 Li\n0.317553 0.164715 0.553126 Li\n0.415858 0.212478 0.234400 Li\n0.164715 0.317553 0.053126 Li\n0.200585 0.979750 0.917958 Cu\n0.979750 0.200585 0.417958 Cu\n0.020250 0.799415 0.582042 Cu\n0.799415 0.020250 0.082042 Cu\n0.656053 0.470873 0.596888 Si\n0.891031 0.108969 0.750000 Si\n0.529127 0.343947 0.903112 Si\n0.470873 0.656053 0.096888 Si\n0.108969 0.891031 0.250000 Si\n0.343947 0.529127 0.403112 Si\n0.932776 0.837712 0.704973 O\n0.837712 0.932776 0.204973 O\n0.607118 0.784637 0.565749 O\n0.567564 0.631977 0.886560 O\n0.802100 0.402599 0.688284 O\n0.778400 0.090382 0.959229 O\n0.909618 0.221600 0.540771 O\n0.784637 0.607118 0.065749 O\n0.631977 0.567564 0.386560 O\n0.597401 0.197900 0.811716 O\n0.402599 0.802100 0.188284 O\n0.368023 0.432436 0.613440 O\n0.215363 0.392882 0.934251 O\n0.090382 0.778400 0.459229 O\n0.221600 0.909618 0.040771 O\n0.197900 0.597401 0.311716 O\n0.432436 0.368023 0.113440 O\n0.392882 0.215363 0.434251 O\n0.162288 0.067224 0.795027 O\n0.067224 0.162288 0.295027 O\n",
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{
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"structure_string": "K8 Ta4 F28\n1.0\n5.872806 0.000000 0.000000\n0.000000 9.912888 0.000000\n0.000000 0.000000 11.888961\nK Ta F\n8 4 28\ndirect\n0.750000 0.128205 0.049186 K\n0.750000 0.628205 0.450814 K\n0.250000 0.871795 0.950814 K\n0.250000 0.371795 0.549186 K\n0.250000 0.463614 0.171659 K\n0.250000 0.963614 0.328341 K\n0.750000 0.536386 0.828341 K\n0.750000 0.036386 0.671659 K\n0.250000 0.242637 0.868434 Ta\n0.250000 0.742637 0.631566 Ta\n0.750000 0.757363 0.131566 Ta\n0.750000 0.257363 0.368434 Ta\n0.031189 0.360731 0.947008 F\n0.468811 0.860731 0.552992 F\n0.531189 0.639269 0.052992 F\n0.968811 0.139269 0.447008 F\n0.968811 0.639269 0.052992 F\n0.531189 0.139269 0.447008 F\n0.468811 0.360731 0.947008 F\n0.031189 0.860731 0.552992 F\n0.030836 0.090884 0.853156 F\n0.469164 0.590884 0.646844 F\n0.530836 0.909116 0.146844 F\n0.969164 0.409116 0.353156 F\n0.969164 0.909116 0.146844 F\n0.530836 0.409116 0.353156 F\n0.469164 0.090884 0.853156 F\n0.030836 0.590884 0.646844 F\n0.045382 0.300785 0.745829 F\n0.454618 0.800785 0.754171 F\n0.545382 0.699215 0.254171 F\n0.954618 0.199215 0.245829 F\n0.954618 0.699215 0.254171 F\n0.545382 0.199215 0.245829 F\n0.454618 0.300785 0.745829 F\n0.045382 0.800785 0.754171 F\n0.250000 0.162014 0.022506 F\n0.250000 0.662014 0.477494 F\n0.750000 0.837986 0.977494 F\n0.750000 0.337986 0.522506 F\n",
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