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{
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{
"id": "mp-27636",
"created_at": "2022-09-04T14:40:28.835510Z",
"structure_string": "Cs2 Sn1 I6\n1.0\n0.000000 6.032750 6.032750\n6.032750 0.000000 6.032750\n6.032750 6.032750 0.000000\nCs Sn I\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.000000 0.000000 0.000000 Sn\n0.241243 0.758757 0.758757 I\n0.758757 0.241243 0.758757 I\n0.241243 0.758757 0.241243 I\n0.758757 0.241243 0.241243 I\n0.758757 0.758757 0.241243 I\n0.241243 0.241243 0.758757 I\n",
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{
"id": "mp-1196035",
"created_at": "2022-09-04T14:40:28.737181Z",
"structure_string": "Na24 Zn12 As16 O76\n1.0\n12.338954 0.000000 0.000000\n0.000000 12.338954 0.000000\n0.000000 0.000000 12.338954\nNa Zn As O\n24 12 16 76\ndirect\n0.251729 0.923987 0.508788 Na\n0.491212 0.751729 0.576013 Na\n0.423987 0.991212 0.748271 Na\n0.751729 0.576013 0.491212 Na\n0.991212 0.748271 0.423987 Na\n0.923987 0.508788 0.251729 Na\n0.748271 0.423987 0.991212 Na\n0.508788 0.251729 0.923987 Na\n0.576013 0.491212 0.751729 Na\n0.248271 0.076013 0.008788 Na\n0.008788 0.248271 0.076013 Na\n0.076013 0.008788 0.248271 Na\n0.246534 0.675156 0.993043 Na\n0.006957 0.746534 0.824844 Na\n0.175156 0.506957 0.753466 Na\n0.746534 0.824844 0.006957 Na\n0.506957 0.753466 0.175156 Na\n0.675156 0.993043 0.246534 Na\n0.753466 0.175156 0.506957 Na\n0.993043 0.246534 0.675156 Na\n0.824844 0.006957 0.746534 Na\n0.253466 0.324844 0.493043 Na\n0.493043 0.253466 0.324844 Na\n0.324844 0.493043 0.253466 Na\n0.237630 0.626192 0.494801 Zn\n0.505199 0.737630 0.873808 Zn\n0.126192 0.005199 0.762370 Zn\n0.737630 0.873808 0.505199 Zn\n0.005199 0.762370 0.126192 Zn\n0.626192 0.494801 0.237630 Zn\n0.762370 0.126192 0.005199 Zn\n0.494801 0.237630 0.626192 Zn\n0.873808 0.505199 0.737630 Zn\n0.262370 0.373808 0.994801 Zn\n0.994801 0.262370 0.373808 Zn\n0.373808 0.994801 0.262370 Zn\n0.280291 0.780291 0.719709 As\n0.780291 0.719709 0.280291 As\n0.719709 0.280291 0.780291 As\n0.219709 0.219709 0.219709 As\n0.026874 0.526874 0.973126 As\n0.526874 0.973126 0.026874 As\n0.973126 0.026874 0.526874 As\n0.473126 0.473126 0.473126 As\n0.763545 0.263545 0.236455 As\n0.263545 0.236455 0.763545 As\n0.236455 0.763545 0.263545 As\n0.736455 0.736455 0.736455 As\n0.517401 0.017401 0.482599 As\n0.017401 0.482599 0.517401 As\n0.482599 0.517401 0.017401 As\n0.982599 0.982599 0.982599 As\n0.438831 0.938831 0.561169 O\n0.938831 0.561169 0.438831 O\n0.561169 0.438831 0.938831 O\n0.061169 0.061169 0.061169 O\n0.201210 0.701210 0.798790 O\n0.701210 0.798790 0.201210 O\n0.798790 0.201210 0.701210 O\n0.298790 0.298790 0.298790 O\n0.947329 0.447329 0.052671 O\n0.447329 0.052671 0.947329 O\n0.052671 0.947329 0.447329 O\n0.552671 0.552671 0.552671 O\n0.684340 0.184340 0.315660 O\n0.184340 0.315660 0.684340 O\n0.315660 0.684340 0.184340 O\n0.815660 0.815660 0.815660 O\n0.413915 0.794922 0.760390 O\n0.239610 0.913915 0.705078 O\n0.294922 0.739610 0.586085 O\n0.913915 0.705078 0.239610 O\n0.739610 0.586085 0.294922 O\n0.794922 0.760390 0.413915 O\n0.586085 0.294922 0.739610 O\n0.760390 0.413915 0.794922 O\n0.705078 0.239610 0.913915 O\n0.086085 0.205078 0.260390 O\n0.260390 0.086085 0.205078 O\n0.205078 0.260390 0.086085 O\n0.972482 0.560655 0.848061 O\n0.151939 0.472482 0.939345 O\n0.060655 0.651939 0.027518 O\n0.472482 0.939345 0.151939 O\n0.651939 0.027518 0.060655 O\n0.560655 0.848061 0.972482 O\n0.027518 0.060655 0.651939 O\n0.848061 0.972482 0.560655 O\n0.939345 0.151939 0.472482 O\n0.527518 0.439345 0.348061 O\n0.348061 0.527518 0.439345 O\n0.439345 0.348061 0.527518 O\n0.863545 0.331817 0.309240 O\n0.690760 0.363545 0.168183 O\n0.831817 0.190760 0.136455 O\n0.363545 0.168183 0.690760 O\n0.190760 0.136455 0.831817 O\n0.331817 0.309240 0.863545 O\n0.136455 0.831817 0.190760 O\n0.309240 0.863545 0.331817 O\n0.168183 0.690760 0.363545 O\n0.636455 0.668183 0.809240 O\n0.809240 0.636455 0.668183 O\n0.668183 0.809240 0.636455 O\n0.445243 0.078630 0.378280 O\n0.621720 0.945243 0.421370 O\n0.578630 0.121720 0.554757 O\n0.945243 0.421370 0.621720 O\n0.121720 0.554757 0.578630 O\n0.078630 0.378280 0.445243 O\n0.554757 0.578630 0.121720 O\n0.378280 0.445243 0.078630 O\n0.421370 0.621720 0.945243 O\n0.054757 0.921370 0.878280 O\n0.878280 0.054757 0.921370 O\n0.921370 0.878280 0.054757 O\n0.265213 0.123573 0.502466 O\n0.497534 0.765213 0.376427 O\n0.623573 0.997534 0.734787 O\n0.765213 0.376427 0.497534 O\n0.997534 0.734787 0.623573 O\n0.123573 0.502466 0.265213 O\n0.734787 0.623573 0.997534 O\n0.502466 0.265213 0.123573 O\n0.376427 0.497534 0.765213 O\n0.234787 0.876427 0.002466 O\n0.002466 0.234787 0.876427 O\n0.876427 0.002466 0.234787 O\n",
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"elements": [
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],
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"density_atomic": 0.06813573327432826,
"volume": 1878.6031036702298,
"volume_molar": 8.838447126933591,
"formula_full": "Na24 Zn12 As16 O76",
"formula_reduced": "Na6Zn3As4O19",
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"energy": -698.98614887,
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"spacegroup": 198
},
{
"id": "mp-558785",
"created_at": "2022-09-04T14:40:28.763142Z",
"structure_string": "Nd12 Mo20 O78\n1.0\n10.099616 6.324993 0.000000\n-10.099616 6.324993 0.000000\n0.000000 2.716051 13.901320\nNd Mo O\n12 20 78\ndirect\n0.528251 0.217528 0.647142 Nd\n0.146532 0.030217 0.415777 Nd\n0.853468 0.969783 0.584223 Nd\n0.217528 0.528251 0.147142 Nd\n0.561031 0.264256 0.085459 Nd\n0.969783 0.853468 0.084223 Nd\n0.471749 0.782472 0.352858 Nd\n0.735744 0.438969 0.414541 Nd\n0.030217 0.146532 0.915777 Nd\n0.438969 0.735744 0.914541 Nd\n0.264256 0.561031 0.585459 Nd\n0.782472 0.471749 0.852858 Nd\n0.115537 0.498887 0.881618 Mo\n0.816015 0.815274 0.361070 Mo\n0.574141 0.615875 0.138377 Mo\n0.886150 0.320560 0.637586 Mo\n0.320560 0.886150 0.137586 Mo\n0.113850 0.679440 0.362414 Mo\n0.183985 0.184726 0.638930 Mo\n0.760020 0.069433 0.160392 Mo\n0.930567 0.239980 0.339608 Mo\n0.679440 0.113850 0.862414 Mo\n0.615875 0.574141 0.638377 Mo\n0.498887 0.115537 0.381618 Mo\n0.384125 0.425859 0.361623 Mo\n0.239980 0.930567 0.839608 Mo\n0.425859 0.384125 0.861623 Mo\n0.069433 0.760020 0.660392 Mo\n0.501113 0.884463 0.618382 Mo\n0.815274 0.816015 0.861070 Mo\n0.884463 0.501113 0.118382 Mo\n0.184726 0.183985 0.138930 Mo\n0.477933 0.798574 0.734852 O\n0.655735 0.785785 0.887795 O\n0.993987 0.436326 0.124183 O\n0.922411 0.918236 0.434907 O\n0.130056 0.118889 0.264255 O\n0.370836 0.079082 0.798349 O\n0.706085 0.183565 0.133787 O\n0.776769 0.436181 0.032176 O\n0.265630 0.275414 0.913285 O\n0.874164 0.125836 0.250000 O\n0.629049 0.459761 0.565163 O\n0.344265 0.214215 0.112205 O\n0.172841 0.893361 0.144588 O\n0.152887 0.937329 0.945484 O\n0.293915 0.816435 0.866213 O\n0.325919 0.172160 0.611294 O\n0.559791 0.961761 0.918360 O\n0.798574 0.477933 0.234852 O\n0.827840 0.674081 0.888706 O\n0.275414 0.265630 0.413285 O\n0.340114 0.453294 0.245120 O\n0.977740 0.666569 0.077713 O\n0.077589 0.081764 0.565093 O\n0.785785 0.655735 0.387795 O\n0.081764 0.077589 0.065093 O\n0.869944 0.881111 0.735745 O\n0.918236 0.922411 0.934907 O\n0.563674 0.006013 0.375817 O\n0.214215 0.344265 0.612205 O\n0.765485 0.325572 0.569843 O\n0.358957 0.858086 0.255915 O\n0.006013 0.563674 0.875817 O\n0.022260 0.333431 0.922287 O\n0.333431 0.022260 0.422287 O\n0.436326 0.993987 0.624183 O\n0.724586 0.734370 0.586715 O\n0.734370 0.724586 0.086715 O\n0.659886 0.546706 0.754880 O\n0.641043 0.141914 0.744085 O\n0.920918 0.629164 0.701651 O\n0.463535 0.567614 0.640034 O\n0.522067 0.201426 0.265148 O\n0.118889 0.130056 0.764255 O\n0.436181 0.776769 0.532176 O\n0.567614 0.463535 0.140034 O\n0.106639 0.827159 0.355412 O\n0.079082 0.370836 0.298349 O\n0.062671 0.847114 0.554516 O\n0.141914 0.641043 0.244085 O\n0.234515 0.674428 0.430157 O\n0.674428 0.234515 0.930157 O\n0.325572 0.765485 0.069843 O\n0.432386 0.536465 0.859966 O\n0.172160 0.325919 0.111294 O\n0.961761 0.559791 0.418360 O\n0.937329 0.152887 0.445484 O\n0.847113 0.062671 0.054516 O\n0.893361 0.172841 0.644588 O\n0.536465 0.432386 0.359966 O\n0.881111 0.869944 0.235745 O\n0.440209 0.038239 0.081640 O\n0.546706 0.659886 0.254880 O\n0.666569 0.977740 0.577713 O\n0.563819 0.223231 0.467824 O\n0.223231 0.563819 0.967824 O\n0.816435 0.293915 0.366213 O\n0.201426 0.522067 0.765148 O\n0.674081 0.827840 0.388706 O\n0.540239 0.370951 0.934837 O\n0.858086 0.358957 0.755915 O\n0.629164 0.920918 0.201651 O\n0.453294 0.340114 0.745120 O\n0.827159 0.106639 0.855412 O\n0.038239 0.440209 0.581640 O\n0.125836 0.874164 0.750000 O\n0.459761 0.629049 0.065163 O\n0.183565 0.706085 0.633787 O\n0.370951 0.540239 0.434837 O\n",
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"formula_full": "Nd12 Mo20 O78",
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{
"id": "mp-1219905",
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"structure_string": "Pr10 S4 N6 Cl4\n1.0\n2.040809 7.979134 0.000000\n-2.040809 7.979134 0.000000\n0.000000 3.537696 16.728492\nPr S N Cl\n10 4 6 4\ndirect\n0.235626 0.235626 0.205623 Pr\n0.764374 0.764374 0.794377 Pr\n0.482394 0.482394 0.164046 Pr\n0.517606 0.517606 0.835954 Pr\n0.425668 0.425668 0.594866 Pr\n0.574332 0.574332 0.405134 Pr\n0.141300 0.141300 0.574673 Pr\n0.858700 0.858700 0.425327 Pr\n0.113708 0.113708 0.968702 Pr\n0.886292 0.886292 0.031298 Pr\n0.042067 0.042067 0.290680 S\n0.957933 0.957933 0.709320 S\n0.212422 0.212422 0.404965 S\n0.787578 0.787578 0.595035 S\n0.006078 0.006078 0.089834 N\n0.993922 0.993922 0.910166 N\n0.351939 0.351939 0.110062 N\n0.648061 0.648061 0.889938 N\n0.425197 0.425197 0.454464 N\n0.574803 0.574803 0.545536 N\n0.165645 0.165645 0.739594 Cl\n0.834355 0.834355 0.260406 Cl\n0.319520 0.319520 0.895181 Cl\n0.680480 0.680480 0.104819 Cl\n",
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{
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"structure_string": "Tb2 B6 Rh9\n1.0\n2.808312 -4.864139 0.000000\n2.808312 4.864139 0.000000\n0.000000 0.000000 8.585543\nTb B Rh\n2 6 9\ndirect\n0.000000 0.000000 0.706085 Tb\n0.000000 0.000000 0.293915 Tb\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n0.666667 0.333333 0.667274 B\n0.333333 0.666667 0.667274 B\n0.333333 0.666667 0.332726 B\n0.666667 0.333333 0.332726 B\n0.500000 0.500000 0.835755 Rh\n0.500000 0.000000 0.835755 Rh\n0.000000 0.500000 0.835755 Rh\n0.500000 0.500000 0.164245 Rh\n0.500000 0.000000 0.164245 Rh\n0.000000 0.500000 0.164245 Rh\n0.500000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n",
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{
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"structure_string": "Na2 La2 Mg12\n1.0\n5.319162 0.000000 0.000000\n0.000000 6.775489 0.000000\n0.000000 0.000000 11.844058\nNa La Mg\n2 2 12\ndirect\n0.500000 0.500000 0.159572 Na\n0.500000 0.000000 0.659572 Na\n0.000000 0.500000 0.335794 La\n0.000000 0.000000 0.835794 La\n0.000000 0.749458 0.080660 Mg\n0.000000 0.250542 0.080660 Mg\n0.000000 0.000000 0.337600 Mg\n0.500000 0.244917 0.419434 Mg\n0.500000 0.755083 0.419434 Mg\n0.500000 0.000000 0.166845 Mg\n0.000000 0.249458 0.580660 Mg\n0.000000 0.750542 0.580660 Mg\n0.000000 0.500000 0.837600 Mg\n0.500000 0.744917 0.919434 Mg\n0.500000 0.255083 0.919434 Mg\n0.500000 0.500000 0.666845 Mg\n",
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{
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