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{
"id": "mp-27981",
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"structure_string": "Pu2 Cl2 O2\n1.0\n3.992134 0.000000 0.000000\n0.000000 3.992134 0.000000\n0.000000 0.000000 6.869260\nPu Cl O\n2 2 2\ndirect\n0.500000 0.000000 0.828725 Pu\n0.000000 0.500000 0.171275 Pu\n0.000000 0.500000 0.631736 Cl\n0.500000 0.000000 0.368264 Cl\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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{
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"structure_string": "Ba6 Na2 Ir4 O18\n1.0\n5.156375 2.990372 0.000000\n-5.156375 2.990372 0.000000\n0.000000 0.571413 14.862755\nBa Na Ir O\n6 2 4 18\ndirect\n0.328044 0.660010 0.584748 Ba\n0.998575 0.001425 0.750000 Ba\n0.339990 0.671956 0.915252 Ba\n0.671956 0.339990 0.415252 Ba\n0.001425 0.998575 0.250000 Ba\n0.660010 0.328044 0.084748 Ba\n0.000000 0.000000 0.000000 Na\n0.000000 0.000000 0.500000 Na\n0.684150 0.347712 0.842550 Ir\n0.347712 0.684150 0.342550 Ir\n0.315850 0.652288 0.157450 Ir\n0.652288 0.315850 0.657450 Ir\n0.146168 0.329960 0.097944 O\n0.670040 0.853832 0.402056 O\n0.853832 0.670040 0.902056 O\n0.329960 0.146168 0.597944 O\n0.794125 0.142777 0.590737 O\n0.857223 0.205875 0.909263 O\n0.205875 0.857223 0.409263 O\n0.142777 0.794125 0.090737 O\n0.794425 0.610558 0.576903 O\n0.389442 0.205575 0.923097 O\n0.205575 0.389442 0.423097 O\n0.610558 0.794425 0.076903 O\n0.035849 0.519207 0.260392 O\n0.480793 0.964151 0.239608 O\n0.964151 0.480793 0.739608 O\n0.519207 0.035849 0.760392 O\n0.481282 0.518718 0.250000 O\n0.518718 0.481282 0.750000 O\n",
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"formula_full": "Ba6 Na2 Ir4 O18",
"formula_reduced": "Ba3NaIr2O9",
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{
"id": "mp-1102751",
"created_at": "2022-09-04T14:46:05.717304Z",
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"formula_full": "Ni1 C2 S2 N6",
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{
"id": "mp-23821",
"created_at": "2022-09-04T14:40:17.297643Z",
"structure_string": "Mn2 H8 C4 O12\n1.0\n5.885975 2.878161 -2.089670\n-5.885372 2.877690 2.090662\n-3.466476 0.001303 9.440025\nMn H C O\n2 8 4 12\ndirect\n0.824056 0.823491 0.750003 Mn\n0.176233 0.176217 0.250238 Mn\n0.696959 0.019756 0.852115 H\n0.019388 0.696599 0.647641 H\n0.302935 0.980387 0.147727 H\n0.980414 0.303352 0.352214 H\n0.643705 0.173067 0.647080 H\n0.173377 0.643520 0.852652 H\n0.356243 0.826709 0.352771 H\n0.826694 0.356312 0.147224 H\n0.375057 0.275331 0.850992 C\n0.275487 0.374944 0.648958 C\n0.624968 0.724829 0.149048 C\n0.724595 0.625270 0.351130 C\n0.607854 0.434420 0.925464 O\n0.434486 0.607917 0.574440 O\n0.392235 0.565670 0.074587 O\n0.565638 0.392186 0.425579 O\n0.215544 0.042438 0.926026 O\n0.042554 0.215512 0.573956 O\n0.784420 0.957825 0.074005 O\n0.957453 0.784630 0.426244 O\n0.002802 0.640172 0.757996 O\n0.640764 0.002691 0.742032 O\n0.997249 0.359722 0.241959 O\n0.358888 0.997034 0.257920 O\n",
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"formula_full": "Mn2 H8 C4 O12",
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"spacegroup": 15
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{
"id": "mp-1201105",
"created_at": "2022-09-04T14:47:02.204320Z",
"structure_string": "Na8 Ga6 Ge6 O32\n1.0\n9.256974 0.000000 0.000000\n0.000000 9.256974 0.000000\n0.000000 0.000000 9.256974\nNa Ga Ge O\n8 6 6 32\ndirect\n0.828854 0.828854 0.171146 Na\n0.171146 0.828854 0.828854 Na\n0.171146 0.171146 0.171146 Na\n0.828854 0.171146 0.828854 Na\n0.328854 0.671146 0.328854 Na\n0.671146 0.328854 0.328854 Na\n0.671146 0.671146 0.671146 Na\n0.328854 0.328854 0.671146 Na\n0.500000 0.000000 0.250000 Ga\n0.000000 0.750000 0.500000 Ga\n0.250000 0.500000 0.000000 Ga\n0.000000 0.250000 0.500000 Ga\n0.750000 0.500000 0.000000 Ga\n0.500000 0.000000 0.750000 Ga\n0.250000 0.000000 0.500000 Ge\n0.000000 0.500000 0.250000 Ge\n0.500000 0.750000 0.000000 Ge\n0.750000 0.000000 0.500000 Ge\n0.500000 0.250000 0.000000 Ge\n0.000000 0.500000 0.750000 Ge\n0.075309 0.924691 0.075309 O\n0.924691 0.075309 0.075309 O\n0.075309 0.075309 0.924691 O\n0.924691 0.924691 0.924691 O\n0.575309 0.575309 0.424691 O\n0.424691 0.575309 0.575309 O\n0.575309 0.424691 0.575309 O\n0.424691 0.424691 0.424691 O\n0.146117 0.861047 0.580393 O\n0.138953 0.419607 0.146117 O\n0.580393 0.853883 0.138953 O\n0.853883 0.138953 0.580393 O\n0.861047 0.580393 0.146117 O\n0.419607 0.146117 0.138953 O\n0.146117 0.138953 0.419607 O\n0.138953 0.580393 0.853883 O\n0.580393 0.146117 0.861047 O\n0.853883 0.861047 0.419607 O\n0.861047 0.419607 0.853883 O\n0.419607 0.853883 0.861047 O\n0.646117 0.080393 0.361047 O\n0.638953 0.646117 0.919607 O\n0.080393 0.638953 0.353883 O\n0.353883 0.080393 0.638953 O\n0.361047 0.646117 0.080393 O\n0.919607 0.638953 0.646117 O\n0.646117 0.919607 0.638953 O\n0.638953 0.353883 0.080393 O\n0.080393 0.361047 0.646117 O\n0.353883 0.919607 0.361047 O\n0.361047 0.353883 0.919607 O\n0.919607 0.361047 0.353883 O\n",
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{
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"structure_string": "Li5 Mn1 Co2 O8\n1.0\n2.954816 5.072119 0.000000\n-2.954816 5.072119 0.000000\n0.000000 1.562927 4.717063\nLi Mn Co O\n5 1 2 8\ndirect\n0.250750 0.250750 0.495944 Li\n0.500000 0.000000 0.000000 Li\n0.749250 0.749250 0.504056 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.260003 0.739997 0.500000 Co\n0.739997 0.260003 0.500000 Co\n0.884336 0.884336 0.758706 O\n0.121172 0.658507 0.249770 O\n0.382336 0.382336 0.723145 O\n0.658507 0.121172 0.249770 O\n0.617664 0.617664 0.276855 O\n0.878828 0.341493 0.750230 O\n0.115664 0.115664 0.241294 O\n0.341493 0.878828 0.750230 O\n",
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{
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"structure_string": "Cu2 N4 Cl8\n1.0\n3.815768 -7.210054 0.000000\n3.815768 7.210054 0.000000\n0.000000 0.000000 7.615912\nCu N Cl\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Cu\n0.500000 0.500000 0.500000 Cu\n0.355778 0.644222 0.000000 N\n0.855778 0.144222 0.500000 N\n0.644222 0.355778 0.000000 N\n0.144222 0.855778 0.500000 N\n0.148790 0.851210 0.000000 Cl\n0.648790 0.351210 0.500000 Cl\n0.851210 0.148790 0.000000 Cl\n0.351210 0.648790 0.500000 Cl\n0.800759 0.800759 0.199588 Cl\n0.199241 0.199241 0.800412 Cl\n0.699241 0.699241 0.699588 Cl\n0.300759 0.300759 0.300412 Cl\n",
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{
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"structure_string": "K2 Fe2 P8 H8 O24\n1.0\n7.587636 0.000000 0.000000\n0.000000 5.316422 0.000000\n0.000000 1.554514 16.403696\nK Fe P H O\n2 2 8 8 24\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.711240 0.025447 0.915797 P\n0.211240 0.974553 0.584203 P\n0.288760 0.974553 0.084203 P\n0.788760 0.025447 0.415797 P\n0.712400 0.400951 0.179488 P\n0.212400 0.599049 0.320512 P\n0.287600 0.599049 0.820512 P\n0.787600 0.400951 0.679488 P\n0.611158 0.093334 0.845480 H\n0.111158 0.906666 0.654520 H\n0.388842 0.906666 0.154520 H\n0.888842 0.093334 0.345480 H\n0.605530 0.191755 0.205054 H\n0.105530 0.808245 0.294946 H\n0.394470 0.808245 0.794946 H\n0.894470 0.191755 0.705054 H\n0.669851 0.214977 0.979174 O\n0.169851 0.785023 0.520826 O\n0.330149 0.785023 0.020826 O\n0.830149 0.214977 0.479174 O\n0.673040 0.750026 0.944708 O\n0.173040 0.249974 0.555292 O\n0.326960 0.249974 0.055292 O\n0.826960 0.750026 0.444708 O\n0.911234 0.069189 0.901472 O\n0.411234 0.930811 0.598528 O\n0.088766 0.930811 0.098528 O\n0.588766 0.069189 0.401472 O\n0.626060 0.536357 0.103512 O\n0.126060 0.463643 0.396488 O\n0.373940 0.463643 0.896488 O\n0.873940 0.536357 0.603512 O\n0.742683 0.571882 0.248868 O\n0.242683 0.428118 0.251132 O\n0.257317 0.428118 0.751132 O\n0.757317 0.571882 0.748868 O\n0.906239 0.321005 0.167761 O\n0.406239 0.678995 0.332239 O\n0.093761 0.678995 0.832239 O\n0.593761 0.321005 0.667761 O\n",
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{
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"structure_string": "Li2 Co2 Cu2 F12\n1.0\n4.613329 0.000000 0.000000\n0.000000 4.613329 0.000000\n0.000000 0.000000 9.464458\nLi Co Cu F\n2 2 2 12\ndirect\n0.500000 0.500000 0.166065 Li\n0.000000 0.000000 0.666065 Li\n0.500000 0.500000 0.831380 Co\n0.000000 0.000000 0.331380 Co\n0.500000 0.500000 0.499088 Cu\n0.000000 0.000000 0.999088 Cu\n0.196705 0.803295 0.175997 F\n0.205316 0.794684 0.491220 F\n0.213981 0.786019 0.834517 F\n0.803295 0.196705 0.175997 F\n0.794684 0.205316 0.491220 F\n0.786019 0.213981 0.834517 F\n0.294684 0.294684 0.991220 F\n0.286019 0.286019 0.334517 F\n0.303295 0.303295 0.675997 F\n0.713981 0.713981 0.334517 F\n0.696705 0.696705 0.675997 F\n0.705316 0.705316 0.991220 F\n",
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"formula_full": "Li2 Co2 Cu2 F12",
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},
{
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"structure_string": "Mn2 H24 C8 N20\n1.0\n12.689879 0.000000 0.000000\n0.000000 6.145234 0.000000\n0.000000 0.024245 6.251084\nMn H C N\n2 24 8 20\ndirect\n0.752978 0.000813 0.996835 Mn\n0.252978 0.999187 0.003165 Mn\n0.411769 0.326863 0.656481 H\n0.422093 0.788835 0.595481 H\n0.922093 0.211165 0.404519 H\n0.480774 0.476613 0.125118 H\n0.080895 0.325865 0.807548 H\n0.562904 0.826611 0.562953 H\n0.666835 0.518806 0.468123 H\n0.106045 0.722263 0.638471 H\n0.414446 0.248584 0.377471 H\n0.839393 0.518592 0.540589 H\n0.513463 0.648427 0.766999 H\n0.911769 0.673137 0.343519 H\n0.166835 0.481194 0.531877 H\n0.942489 0.258431 0.782068 H\n0.914446 0.751416 0.622529 H\n0.442489 0.741569 0.217932 H\n0.980774 0.523387 0.874882 H\n0.339393 0.481408 0.459411 H\n0.101175 0.669421 0.353404 H\n0.062904 0.173389 0.437047 H\n0.013463 0.351573 0.233001 H\n0.580895 0.674135 0.192452 H\n0.601175 0.330579 0.646596 H\n0.606045 0.277737 0.361529 H\n0.001808 0.387281 0.770628 C\n0.101943 0.597437 0.513892 C\n0.410187 0.384360 0.490418 C\n0.601943 0.402563 0.486108 C\n0.501808 0.612719 0.229372 C\n0.999903 0.286872 0.393659 C\n0.499903 0.713128 0.606341 C\n0.910187 0.615640 0.509582 C\n0.229512 0.322253 0.052275 N\n0.909998 0.921133 0.018573 N\n0.003557 0.935017 0.025984 N\n0.271204 0.941919 0.323782 N\n0.253425 0.503111 0.000790 N\n0.752429 0.003120 0.497738 N\n0.776915 0.316862 0.053482 N\n0.734255 0.947990 0.318247 N\n0.097236 0.930353 0.040935 N\n0.753425 0.496889 0.999210 N\n0.503557 0.064983 0.974016 N\n0.409998 0.078867 0.981427 N\n0.502969 0.527965 0.453414 N\n0.597236 0.069647 0.959065 N\n0.729512 0.677747 0.947725 N\n0.276915 0.683138 0.946518 N\n0.771204 0.058081 0.676218 N\n0.234255 0.052010 0.681753 N\n0.252429 0.996880 0.502262 N\n0.002969 0.472035 0.546586 N\n",
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"elements": [
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],
"chemical_system": "C-H-Mn-N",
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"formula_full": "Mn2 H24 C8 N20",
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"updated_at": "2021-11-28T01:37:21.142000Z",
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},
{
"id": "mp-770785",
"created_at": "2022-09-04T14:45:06.513171Z",
"structure_string": "Na12 Mn4 B8 As2 O32\n1.0\n0.000000 7.012122 7.012122\n7.012122 0.000000 7.012122\n7.012122 7.012122 0.000000\nNa Mn B As O\n12 4 8 2 32\ndirect\n0.282983 0.717017 0.282983 Na\n0.532983 0.967017 0.532983 Na\n0.282983 0.717017 0.717017 Na\n0.282983 0.282983 0.717017 Na\n0.532983 0.967017 0.967017 Na\n0.532983 0.532983 0.967017 Na\n0.717017 0.282983 0.282983 Na\n0.717017 0.717017 0.282983 Na\n0.967017 0.967017 0.532983 Na\n0.967017 0.532983 0.532983 Na\n0.717017 0.282983 0.717017 Na\n0.967017 0.532983 0.967017 Na\n0.625000 0.125000 0.125000 Mn\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.334846 0.334846 0.334846 B\n0.334846 0.995462 0.334846 B\n0.995462 0.334846 0.334846 B\n0.915154 0.915154 0.254538 B\n0.254538 0.915154 0.915154 B\n0.334846 0.334846 0.995462 B\n0.915154 0.254538 0.915154 B\n0.915154 0.915154 0.915154 B\n0.500000 0.500000 0.500000 As\n0.750000 0.750000 0.750000 As\n0.489987 0.304418 0.217248 O\n0.570773 0.570773 0.287680 O\n0.489987 0.988347 0.304418 O\n0.304418 0.988347 0.217248 O\n0.570773 0.570773 0.570773 O\n0.570773 0.287680 0.570773 O\n0.217248 0.489987 0.304418 O\n0.304418 0.217248 0.489987 O\n0.287680 0.570773 0.570773 O\n0.988347 0.489987 0.217248 O\n0.032752 0.945582 0.261653 O\n0.217248 0.988347 0.489987 O\n0.988347 0.217248 0.304418 O\n0.945582 0.760013 0.261653 O\n0.489987 0.217248 0.988347 O\n0.261653 0.945582 0.760013 O\n0.760013 0.032752 0.261653 O\n0.988347 0.304418 0.489987 O\n0.304418 0.489987 0.988347 O\n0.261653 0.032752 0.945582 O\n0.032752 0.261653 0.760013 O\n0.217248 0.304418 0.988347 O\n0.261653 0.760013 0.032752 O\n0.962320 0.679227 0.679227 O\n0.945582 0.032752 0.760013 O\n0.032752 0.760013 0.945582 O\n0.679227 0.962320 0.679227 O\n0.679227 0.679227 0.679227 O\n0.945582 0.261653 0.032752 O\n0.760013 0.261653 0.945582 O\n0.679227 0.679227 0.962320 O\n0.760013 0.945582 0.032752 O\n",
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"volume": 689.5700431636112,
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"formula_full": "Na12 Mn4 B8 As2 O32",
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]
}