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{
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{
"id": "mp-1246745",
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"structure_string": "Mg2 Mn1 Al3 S8\n1.0\n6.277016 0.001208 3.622323\n2.094527 5.934111 3.620510\n0.001241 -0.001338 7.242494\nMg Mn Al S\n2 1 3 8\ndirect\n0.875135 0.874693 0.875074 Mg\n0.124888 0.125262 0.124930 Mg\n0.500013 0.000049 0.499950 Mn\n0.499967 0.500031 0.500033 Al\n0.499973 0.500020 -0.000030 Al\n0.999974 0.499988 0.500039 Al\n0.739896 0.733930 0.739990 S\n0.260669 0.265168 0.713438 S\n0.261894 0.714200 0.261960 S\n0.713653 0.265660 0.260278 S\n0.738105 0.285752 0.738059 S\n0.286424 0.734358 0.739676 S\n0.260071 0.266058 0.260023 S\n0.739342 0.734826 0.286581 S\n",
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{
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"structure_string": "Sm2 Mn1 Sb3\n1.0\n9.242805 0.000000 0.000000\n0.000000 9.242805 0.000000\n0.000000 0.000000 40.179076\nSm Mn Sb\n2 1 3\ndirect\n0.500000 0.500000 0.242742 Sm\n0.500000 0.500000 0.757258 Sm\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.690696 Sb\n0.500000 0.500000 0.309304 Sb\n0.500000 0.500000 0.000000 Sb\n",
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{
"id": "mp-685926",
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"structure_string": "Nd10 U1 S16\n1.0\n8.572173 0.000000 0.000000\n0.000000 8.572173 0.000000\n0.000000 0.000000 8.537381\nNd U S\n10 1 16\ndirect\n0.743340 0.623719 0.642208 Nd\n0.623719 0.256660 0.357792 Nd\n0.500000 0.000000 0.746803 Nd\n0.256660 0.376281 0.642208 Nd\n0.376281 0.743340 0.357792 Nd\n0.255938 0.133380 0.120678 Nd\n0.133380 0.744062 0.879322 Nd\n0.000000 0.500000 0.253197 Nd\n0.744062 0.866620 0.120678 Nd\n0.866620 0.255938 0.879322 Nd\n0.000000 0.000000 0.500000 U\n0.683681 0.578404 0.317867 S\n0.578497 0.168389 0.041832 S\n0.681148 0.933623 0.446241 S\n0.318852 0.066377 0.446241 S\n0.316319 0.421596 0.317867 S\n0.578404 0.316319 0.682133 S\n0.421503 0.831611 0.041832 S\n0.173118 0.073356 0.797353 S\n0.421596 0.683681 0.682133 S\n0.066377 0.681148 0.553759 S\n0.168389 0.421503 0.958168 S\n0.831611 0.578497 0.958168 S\n0.826882 0.926644 0.797353 S\n0.073356 0.826882 0.202647 S\n0.933623 0.318852 0.553759 S\n0.926644 0.173118 0.202647 S\n",
"nsites": 27,
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"elements": [
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"formula_full": "Nd10 U1 S16",
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"spacegroup": 81
},
{
"id": "mp-1213528",
"created_at": "2022-09-04T14:43:06.400960Z",
"structure_string": "Eu12 Sc8 Fe12 O48\n1.0\n-6.410225 6.410225 6.410225\n6.410225 -6.410225 6.410225\n6.410225 6.410225 -6.410225\nEu Sc Fe O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Eu\n0.750000 0.625000 0.875000 Eu\n0.750000 0.125000 0.375000 Eu\n0.125000 0.250000 0.375000 Eu\n0.375000 0.750000 0.125000 Eu\n0.250000 0.875000 0.625000 Eu\n0.875000 0.750000 0.625000 Eu\n0.625000 0.250000 0.875000 Eu\n0.375000 0.125000 0.250000 Eu\n0.625000 0.875000 0.750000 Eu\n0.125000 0.375000 0.750000 Eu\n0.875000 0.625000 0.250000 Eu\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\n0.250000 0.625000 0.375000 Fe\n0.750000 0.375000 0.625000 Fe\n0.750000 0.875000 0.125000 Fe\n0.375000 0.250000 0.625000 Fe\n0.625000 0.750000 0.375000 Fe\n0.250000 0.125000 0.875000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.250000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.875000 0.125000 0.750000 Fe\n0.125000 0.875000 0.250000 Fe\n0.472083 0.376553 0.289230 O\n0.527917 0.623447 0.710770 O\n0.587323 0.182853 0.210770 O\n0.912677 0.123447 0.595530 O\n0.289230 0.472083 0.376553 O\n0.317147 0.912677 0.289230 O\n0.412677 0.817147 0.789230 O\n0.087323 0.876553 0.404470 O\n0.710770 0.527917 0.623447 O\n0.682853 0.087323 0.710770 O\n0.027917 0.317147 0.904470 O\n0.210770 0.587323 0.182853 O\n0.123447 0.027917 0.210770 O\n0.972083 0.682853 0.095530 O\n0.789230 0.412677 0.817147 O\n0.876553 0.972083 0.789230 O\n0.595530 0.912677 0.123447 O\n0.182853 0.472083 0.595530 O\n0.404470 0.087323 0.876553 O\n0.817147 0.527917 0.404470 O\n0.904470 0.027917 0.317147 O\n0.376553 0.587323 0.904470 O\n0.095530 0.972083 0.682853 O\n0.623447 0.412677 0.095530 O\n0.376553 0.289230 0.472083 O\n0.587323 0.904470 0.376553 O\n0.623447 0.710770 0.527917 O\n0.412677 0.095530 0.623447 O\n0.123447 0.595530 0.912677 O\n0.027917 0.210770 0.123447 O\n0.876553 0.404470 0.087323 O\n0.972083 0.789230 0.876553 O\n0.317147 0.904470 0.027917 O\n0.912677 0.289230 0.317147 O\n0.682853 0.095530 0.972083 O\n0.087323 0.710770 0.682853 O\n0.182853 0.210770 0.587323 O\n0.472083 0.595530 0.182853 O\n0.817147 0.789230 0.412677 O\n0.527917 0.404470 0.817147 O\n0.289230 0.317147 0.912677 O\n0.710770 0.682853 0.087323 O\n0.210770 0.123447 0.027917 O\n0.789230 0.876553 0.972083 O\n0.904470 0.376553 0.587323 O\n0.095530 0.623447 0.412677 O\n0.595530 0.182853 0.472083 O\n0.404470 0.817147 0.527917 O\n",
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],
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"density": 5.707382346363902,
"density_atomic": 0.07592943615724233,
"volume": 1053.6098257641204,
"volume_molar": 7.93123334608826,
"formula_full": "Eu12 Sc8 Fe12 O48",
"formula_reduced": "Eu3Sc2(FeO4)3",
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"energy": -742.32968798,
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"spacegroup": 230
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{
"id": "mp-1093553",
"created_at": "2022-09-04T14:43:17.131128Z",
"structure_string": "Al2 Os1 Pt1\n1.0\n-4.799383 5.142799 7.293396\n4.799383 -5.142799 7.293396\n4.799383 5.142799 -7.293396\nAl Os Pt\n2 1 1\ndirect\n0.000000 0.255152 0.255152 Al\n0.000000 0.744848 0.744848 Al\n0.000000 0.000000 0.000000 Os\n0.000000 0.500000 0.500000 Pt\n",
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],
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"density": 1.013008041811483,
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"formula_full": "Al2 Os1 Pt1",
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{
"id": "mp-778466",
"created_at": "2022-09-04T14:43:10.599654Z",
"structure_string": "Li8 V6 O2 F22\n1.0\n-5.252731 0.000000 0.000000\n0.129285 5.458666 0.000000\n-0.036049 -2.695227 -15.954800\nLi V O F\n8 6 2 22\ndirect\n0.675359 0.195954 0.842740 Li\n0.465708 0.232147 0.567617 Li\n0.032374 0.041827 0.214881 Li\n0.514355 0.145606 0.107615 Li\n0.197709 0.643553 0.819094 Li\n0.011313 0.703661 0.563735 Li\n0.538229 0.785126 0.450503 Li\n0.978602 0.578399 0.096272 Li\n0.985906 0.300079 0.663479 V\n0.505033 0.170745 0.335629 V\n0.484517 0.499548 0.000965 V\n0.015756 0.020589 0.998685 V\n0.518745 0.837757 0.667017 V\n0.004789 0.660052 0.331766 V\n0.812733 0.993882 0.628678 O\n0.195074 0.324034 0.034400 O\n0.686971 0.179164 0.964831 F\n0.331800 0.162550 0.685980 F\n0.863730 0.029367 0.115931 F\n0.590970 0.162681 0.450201 F\n0.915878 0.373543 0.782452 F\n0.380090 0.151819 0.222857 F\n0.421076 0.471309 0.881245 F\n0.127042 0.344162 0.554193 F\n0.841693 0.326562 0.299579 F\n0.685383 0.499453 0.626039 F\n0.822809 0.683235 0.987034 F\n0.339732 0.501308 0.365278 F\n0.189110 0.649675 0.693790 F\n0.633385 0.494481 0.113920 F\n0.880055 0.675353 0.444643 F\n0.587611 0.873482 0.784370 F\n0.096194 0.943423 0.883200 F\n0.089636 0.681507 0.217747 F\n0.361089 0.815482 0.549614 F\n0.682411 0.850940 0.310519 F\n0.315664 0.837092 0.043620 F\n0.181274 0.984240 0.360650 F\n",
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},
{
"id": "mp-1048515",
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"structure_string": "Ba2 W8 O14\n1.0\n3.417692 -5.919617 0.000000\n3.417692 5.919617 0.000000\n0.000000 0.000000 11.076949\nBa W O\n2 8 14\ndirect\n0.666667 0.333333 0.541685 Ba\n0.333333 0.666667 0.041685 Ba\n0.807199 0.192801 0.195286 W\n0.614398 0.807199 0.695286 W\n0.192801 0.385602 0.695286 W\n0.807199 0.614398 0.195286 W\n0.385602 0.192801 0.195286 W\n0.192801 0.807199 0.695286 W\n0.000000 0.000000 0.419245 W\n0.000000 0.000000 0.919245 W\n0.862943 0.137057 0.032397 O\n0.725885 0.862943 0.532397 O\n0.137057 0.274115 0.532397 O\n0.862943 0.725885 0.032397 O\n0.274115 0.137057 0.032397 O\n0.137057 0.862943 0.532397 O\n0.000000 0.000000 0.742157 O\n0.000000 0.000000 0.242157 O\n0.479842 0.520158 0.222639 O\n0.959684 0.479842 0.722639 O\n0.520158 0.040316 0.722639 O\n0.479842 0.959684 0.222639 O\n0.520158 0.479842 0.722639 O\n0.040316 0.520158 0.222639 O\n",
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{
"id": "mp-540414",
"created_at": "2022-09-04T14:43:17.150576Z",
"structure_string": "Mn8 P14 O48\n1.0\n10.264822 0.000000 0.000000\n-2.891401 10.091866 0.000000\n-3.861938 -4.876878 8.734251\nMn P O\n8 14 48\ndirect\n0.495805 0.102258 0.260455 Mn\n0.490397 0.336862 0.108258 Mn\n0.988106 0.616936 0.924378 Mn\n0.988683 0.823281 0.414697 Mn\n0.011894 0.383064 0.075622 Mn\n0.504195 0.897742 0.739545 Mn\n0.011317 0.176719 0.585303 Mn\n0.509603 0.663138 0.891742 Mn\n0.252219 0.391071 0.525858 P\n0.747781 0.608929 0.474142 P\n0.227787 0.208113 0.228507 P\n0.772213 0.791887 0.771493 P\n0.252099 0.452834 0.953431 P\n0.731845 0.184770 0.112459 P\n0.195071 0.618966 0.435000 P\n0.264104 0.022480 0.757341 P\n0.805812 0.063614 0.737614 P\n0.735896 0.977520 0.242659 P\n0.747901 0.547166 0.046569 P\n0.804929 0.381034 0.565000 P\n0.194188 0.936386 0.262386 P\n0.268155 0.815230 0.887541 P\n0.132410 0.046443 0.206304 O\n0.625544 0.978452 0.652853 O\n0.831649 0.685853 0.206161 O\n0.623311 0.004742 0.299720 O\n0.337975 0.167017 0.904607 O\n0.142193 0.927953 0.375488 O\n0.637141 0.407858 0.034874 O\n0.870974 0.514521 0.005013 O\n0.688691 0.668010 0.593187 O\n0.129383 0.785364 0.124803 O\n0.372577 0.723308 0.540942 O\n0.142858 0.248566 0.508069 O\n0.909615 0.314147 0.537576 O\n0.374456 0.021548 0.347147 O\n0.633750 0.794555 0.796621 O\n0.603695 0.501876 0.320795 O\n0.129026 0.485479 0.994987 O\n0.807728 0.115428 0.214551 O\n0.870617 0.214636 0.875197 O\n0.129009 0.677523 0.845280 O\n0.857142 0.751434 0.491931 O\n0.359635 0.936051 0.053916 O\n0.167336 0.554969 0.272051 O\n0.118268 0.241905 0.126333 O\n0.396305 0.498124 0.679205 O\n0.870991 0.322477 0.154720 O\n0.832664 0.445031 0.727949 O\n0.311309 0.331990 0.406813 O\n0.867590 0.953557 0.793696 O\n0.090385 0.685853 0.462424 O\n0.366250 0.205445 0.203379 O\n0.627423 0.276692 0.459058 O\n0.380131 0.773735 0.829199 O\n0.619869 0.226265 0.170801 O\n0.662025 0.832983 0.095393 O\n0.362859 0.592142 0.965126 O\n0.857807 0.072047 0.624512 O\n0.168351 0.314147 0.793839 O\n0.877968 0.992512 0.373482 O\n0.842628 0.525061 0.531478 O\n0.348098 0.421342 0.078381 O\n0.122032 0.007488 0.626518 O\n0.881732 0.758095 0.873667 O\n0.157372 0.474939 0.468522 O\n0.651902 0.578658 0.921619 O\n0.192272 0.884572 0.785449 O\n0.640365 0.063949 0.946084 O\n0.376689 0.995258 0.700280 O\n",
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