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{
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{
"id": "mp-759549",
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"structure_string": "Mn2 P8 O24\n1.0\n8.773979 0.000000 0.000000\n0.000000 7.132297 0.000000\n0.000000 4.560215 7.115811\nMn P O\n2 8 24\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.570873 0.466340 0.726575 P\n0.209431 0.777000 0.382452 P\n0.070873 0.533660 0.773425 P\n0.709431 0.223000 0.117548 P\n0.290569 0.777000 0.882452 P\n0.929127 0.466340 0.226575 P\n0.790569 0.223000 0.617548 P\n0.429127 0.533660 0.273425 P\n0.721640 0.380756 0.675637 O\n0.428708 0.365626 0.716169 O\n0.094189 0.281920 0.882084 O\n0.111132 0.609349 0.559556 O\n0.611132 0.390651 0.940444 O\n0.594189 0.718080 0.617916 O\n0.097865 0.932041 0.229630 O\n0.928708 0.634374 0.783831 O\n0.823975 0.103759 0.070604 O\n0.221640 0.619244 0.824363 O\n0.323975 0.896241 0.429396 O\n0.597865 0.067959 0.270370 O\n0.402135 0.932041 0.729630 O\n0.676025 0.103759 0.570604 O\n0.778360 0.380756 0.175637 O\n0.176025 0.896241 0.929396 O\n0.071292 0.365626 0.216169 O\n0.902135 0.067959 0.770370 O\n0.405811 0.281920 0.382084 O\n0.388868 0.609349 0.059556 O\n0.888868 0.390651 0.440444 O\n0.905811 0.718080 0.117916 O\n0.571292 0.634374 0.283831 O\n0.278360 0.619244 0.324363 O\n",
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},
{
"id": "mp-1185224",
"created_at": "2022-09-04T14:48:04.529530Z",
"structure_string": "Li1 Ce2 Os1\n1.0\n0.000000 3.512668 3.512668\n3.512668 0.000000 3.512668\n3.512668 3.512668 0.000000\nLi Ce Os\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Os\n",
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"density": 9.145194205244186,
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"formula_full": "Li1 Ce2 Os1",
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"updated_at": "2021-11-28T01:38:32.372000Z",
"spacegroup": 225
},
{
"id": "mp-1354740",
"created_at": "2022-09-04T14:48:04.471983Z",
"structure_string": "Mg6 Sn12 O24\n1.0\n3.188484 5.547071 0.000000\n-3.188484 5.547071 0.000000\n0.000000 0.386485 17.076024\nMg Sn O\n6 12 24\ndirect\n0.841824 0.841824 0.949446 Mg\n0.167495 0.167495 0.664693 Mg\n0.334533 0.334533 0.828283 Mg\n0.831569 0.831569 0.334687 Mg\n0.000022 0.000022 0.498728 Mg\n0.661949 0.661949 0.172738 Mg\n0.842003 0.334923 0.831385 Sn\n0.504290 0.504290 0.625481 Sn\n0.497703 0.497703 0.992174 Sn\n0.334923 0.842003 0.831385 Sn\n0.500130 0.000425 0.499088 Sn\n0.166927 0.166927 0.290089 Sn\n0.000425 0.500130 0.499088 Sn\n0.157201 0.665406 0.168872 Sn\n0.832930 0.832930 0.705183 Sn\n0.665406 0.157201 0.168872 Sn\n0.496408 0.496408 0.372757 Sn\n0.156683 0.156683 0.048759 Sn\n0.674090 0.183508 0.904425 O\n0.506380 0.506380 0.779282 O\n0.183508 0.674090 0.904425 O\n0.668951 0.668951 0.901406 O\n0.324392 0.870042 0.574147 O\n0.022559 0.022559 0.758525 O\n0.169153 0.169153 0.440678 O\n0.462295 0.012555 0.753115 O\n0.870042 0.324392 0.574147 O\n0.171173 0.171173 0.887918 O\n0.315396 0.315396 0.571213 O\n0.012555 0.462295 0.753115 O\n0.977888 0.543156 0.243708 O\n0.686447 0.686447 0.427718 O\n0.128629 0.676015 0.423881 O\n0.543156 0.977888 0.243708 O\n0.840615 0.840615 0.093657 O\n0.831271 0.831271 0.557590 O\n0.971760 0.971760 0.243150 O\n0.676015 0.128629 0.423881 O\n0.333086 0.333086 0.106536 O\n0.824750 0.331464 0.111976 O\n0.486737 0.486737 0.228126 O\n0.331464 0.824750 0.111976 O\n",
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],
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"formula_full": "Mg6 Sn12 O24",
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"formula_anonymous": "AB2C4",
"energy": -265.92816219,
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"updated_at": "2021-11-28T01:38:22.123000Z",
"spacegroup": 8
},
{
"id": "mp-1213535",
"created_at": "2022-09-04T14:48:04.547383Z",
"structure_string": "Fe4 Ru4 N24 F24\n1.0\n8.868441 0.000000 0.000000\n0.000000 8.868441 0.000000\n0.000000 0.000000 8.868441\nFe Ru N F\n4 4 24 24\ndirect\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.176034 0.386714 0.431537 N\n0.823966 0.613286 0.568463 N\n0.323966 0.613286 0.931537 N\n0.823966 0.886714 0.068463 N\n0.431537 0.176034 0.386714 N\n0.676034 0.386714 0.068463 N\n0.176034 0.113286 0.931537 N\n0.568463 0.823966 0.613286 N\n0.676034 0.113286 0.568463 N\n0.931537 0.323966 0.613286 N\n0.323966 0.886714 0.431537 N\n0.068463 0.676034 0.386714 N\n0.068463 0.823966 0.886714 N\n0.931537 0.176034 0.113286 N\n0.568463 0.676034 0.113286 N\n0.431537 0.323966 0.886714 N\n0.386714 0.431537 0.176034 N\n0.613286 0.568463 0.823966 N\n0.886714 0.068463 0.823966 N\n0.113286 0.931537 0.176034 N\n0.113286 0.568463 0.676034 N\n0.886714 0.431537 0.323966 N\n0.613286 0.931537 0.323966 N\n0.386714 0.068463 0.676034 N\n0.050082 0.304634 0.111160 F\n0.949918 0.695366 0.888840 F\n0.449918 0.695366 0.611160 F\n0.949918 0.804634 0.388840 F\n0.111160 0.050082 0.304634 F\n0.550082 0.304634 0.388840 F\n0.050082 0.195366 0.611160 F\n0.888840 0.949918 0.695366 F\n0.550082 0.195366 0.888840 F\n0.611160 0.449918 0.695366 F\n0.449918 0.804634 0.111160 F\n0.388840 0.550082 0.304634 F\n0.388840 0.949918 0.804634 F\n0.611160 0.050082 0.195366 F\n0.888840 0.550082 0.195366 F\n0.111160 0.449918 0.804634 F\n0.304634 0.111160 0.050082 F\n0.695366 0.888840 0.949918 F\n0.804634 0.388840 0.949918 F\n0.195366 0.611160 0.050082 F\n0.195366 0.888840 0.550082 F\n0.804634 0.111160 0.449918 F\n0.695366 0.611160 0.449918 F\n0.304634 0.388840 0.550082 F\n",
"nsites": 56,
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"elements": [
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],
"chemical_system": "F-Fe-N-Ru",
"density": 3.3800962398979033,
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"volume": 697.4961958100105,
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"formula_full": "Fe4 Ru4 N24 F24",
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"spacegroup": 205
},
{
"id": "mp-1229312",
"created_at": "2022-09-04T14:48:04.576254Z",
"structure_string": "Al12 P12 C16 N4 O52\n1.0\n17.640792 0.000000 0.000000\n0.000000 8.684897 0.000000\n0.000000 5.570959 8.948309\nAl P C N O\n12 12 16 4 52\ndirect\n0.702175 0.231824 0.211783 Al\n0.797825 0.231824 0.711783 Al\n0.297825 0.768176 0.788217 Al\n0.202175 0.768176 0.288217 Al\n0.827182 0.674617 0.811875 Al\n0.672818 0.674617 0.311875 Al\n0.172818 0.325383 0.188125 Al\n0.327182 0.325383 0.688125 Al\n0.888045 0.024466 0.334360 Al\n0.611955 0.024466 0.834360 Al\n0.111955 0.975534 0.665640 Al\n0.388045 0.975534 0.165640 Al\n0.073240 0.977157 0.366363 P\n0.426760 0.977157 0.866363 P\n0.926760 0.022843 0.633637 P\n0.573240 0.022843 0.133637 P\n0.836223 0.245494 0.002496 P\n0.663777 0.245494 0.502496 P\n0.163777 0.754506 0.997504 P\n0.336223 0.754506 0.497504 P\n0.711016 0.675176 0.030824 P\n0.788984 0.675176 0.530824 P\n0.288984 0.324824 0.969176 P\n0.211016 0.324824 0.469176 P\n0.517503 0.500119 0.948023 C\n0.982497 0.500119 0.448023 C\n0.482497 0.499881 0.051977 C\n0.017503 0.499881 0.551977 C\n0.549711 0.528862 0.827729 C\n0.950289 0.528862 0.327729 C\n0.450289 0.471138 0.172271 C\n0.049711 0.471138 0.672271 C\n0.519141 0.924607 0.525214 C\n0.980859 0.924607 0.025214 C\n0.480859 0.075393 0.474786 C\n0.019141 0.075393 0.974786 C\n0.552109 0.775863 0.586402 C\n0.947891 0.775863 0.086402 C\n0.447891 0.224137 0.413598 C\n0.052109 0.224137 0.913598 C\n0.567053 0.618297 0.696267 N\n0.932947 0.618297 0.196267 N\n0.432947 0.381703 0.303733 N\n0.067053 0.381703 0.803733 N\n0.094128 0.180985 0.266608 O\n0.405872 0.180985 0.766608 O\n0.905872 0.819015 0.733392 O\n0.594128 0.819015 0.233392 O\n0.893684 0.130699 0.129588 O\n0.606316 0.130699 0.629588 O\n0.106316 0.869301 0.870412 O\n0.393684 0.869301 0.370412 O\n0.692337 0.475114 0.093965 O\n0.807663 0.475114 0.593965 O\n0.307663 0.524886 0.906035 O\n0.192337 0.524886 0.406035 O\n0.089392 0.904916 0.533418 O\n0.410608 0.904916 0.033418 O\n0.910608 0.095084 0.466582 O\n0.589392 0.095084 0.966582 O\n0.642795 0.790831 0.939075 O\n0.857205 0.790831 0.439075 O\n0.357205 0.209169 0.060925 O\n0.142795 0.209169 0.560925 O\n0.989155 0.953625 0.345423 O\n0.510845 0.953625 0.845423 O\n0.010845 0.046375 0.654577 O\n0.489155 0.046375 0.154577 O\n0.729415 0.703827 0.161437 O\n0.770585 0.703827 0.661437 O\n0.270585 0.296173 0.838563 O\n0.229415 0.296173 0.338563 O\n0.754641 0.208412 0.067084 O\n0.745359 0.208412 0.567084 O\n0.245359 0.791588 0.932916 O\n0.254641 0.791588 0.432916 O\n0.840561 0.193532 0.884853 O\n0.659439 0.193532 0.384853 O\n0.159439 0.806468 0.115147 O\n0.340561 0.806468 0.615147 O\n0.118478 0.863279 0.321241 O\n0.381522 0.863279 0.821241 O\n0.881522 0.136721 0.678759 O\n0.618478 0.136721 0.178759 O\n0.794151 0.144070 0.298782 O\n0.705849 0.144070 0.798782 O\n0.205849 0.855930 0.701218 O\n0.294151 0.855930 0.201218 O\n0.781550 0.734898 0.927819 O\n0.718450 0.734898 0.427819 O\n0.218450 0.265102 0.072181 O\n0.281550 0.265102 0.572181 O\n0.857713 0.449100 0.928363 O\n0.642287 0.449100 0.428363 O\n0.142287 0.550900 0.071637 O\n0.357713 0.550900 0.571637 O\n",
"nsites": 96,
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],
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"formula_full": "Al12 P12 C16 N4 O52",
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"energy": -744.89421413,
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"spacegroup": 14
},
{
"id": "mp-697253",
"created_at": "2022-09-04T14:48:04.602968Z",
"structure_string": "Si1 H12 C2 N6 F6\n1.0\n3.658503 6.366742 0.000000\n-3.658503 6.366742 0.000000\n0.000000 2.564308 5.703176\nSi H C N F\n1 12 2 6 6\ndirect\n0.000000 0.000000 0.000000 Si\n0.454251 0.011517 0.749020 H\n0.011517 0.454251 0.749020 H\n0.545749 0.988483 0.250980 H\n0.988483 0.545749 0.250980 H\n0.694826 0.012449 0.742292 H\n0.012449 0.694826 0.742292 H\n0.305174 0.987551 0.257708 H\n0.987551 0.305174 0.257708 H\n0.694203 0.455051 0.749075 H\n0.455051 0.694203 0.749075 H\n0.305797 0.544949 0.250925 H\n0.544949 0.305797 0.250925 H\n0.724195 0.724195 0.728075 C\n0.275805 0.275805 0.271925 C\n0.619535 0.619535 0.724518 N\n0.380465 0.380465 0.275482 N\n0.618555 0.935575 0.725943 N\n0.935575 0.618555 0.725943 N\n0.381445 0.064425 0.274057 N\n0.064425 0.381445 0.274057 N\n0.817136 0.150225 0.820809 F\n0.150225 0.817136 0.820809 F\n0.182864 0.849775 0.179191 F\n0.849775 0.182864 0.179191 F\n0.146571 0.146571 0.835754 F\n0.853429 0.853429 0.164246 F\n",
"nsites": 27,
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"formula_full": "Si1 H12 C2 N6 F6",
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},
{
"id": "mp-1175505",
"created_at": "2022-09-04T14:48:04.610221Z",
"structure_string": "Li9 Co7 O16\n1.0\n2.946851 0.000000 0.000000\n-1.449319 7.662649 0.000000\n-0.007995 -0.201093 12.573244\nLi Co O\n9 7 16\ndirect\n0.437574 0.375616 0.820182 Li\n0.687617 0.874765 0.561693 Li\n0.936635 0.373358 0.310691 Li\n0.819838 0.136098 0.941735 Li\n0.063365 0.626642 0.689309 Li\n0.312383 0.125235 0.438307 Li\n0.180162 0.863902 0.058265 Li\n0.562426 0.624384 0.179818 Li\n0.000000 0.500000 0.000000 Li\n0.629931 0.743686 0.878952 Co\n0.370069 0.256314 0.121048 Co\n0.875202 0.249509 0.628082 Co\n0.124798 0.750491 0.371918 Co\n0.248273 0.995404 0.749636 Co\n0.500000 0.500000 0.500000 Co\n0.751727 0.004596 0.250364 Co\n0.039675 0.589278 0.848487 O\n0.283432 0.063575 0.602117 O\n0.535711 0.568314 0.349361 O\n0.403381 0.302418 0.982119 O\n0.660878 0.816364 0.728546 O\n0.906867 0.316579 0.477229 O\n0.784390 0.085759 0.102236 O\n0.159039 0.818677 0.222204 O\n0.840961 0.181323 0.777796 O\n0.093133 0.683421 0.522771 O\n0.339122 0.183636 0.271454 O\n0.215610 0.914241 0.897764 O\n0.464289 0.431686 0.650639 O\n0.716568 0.936425 0.397883 O\n0.596619 0.697582 0.017881 O\n0.960325 0.410722 0.151513 O\n",
"nsites": 32,
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"formula_full": "Li9 Co7 O16",
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"energy": -200.43595216,
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