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{
"id": "mp-1214591",
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"structure_string": "Ba12 Pr4 Ga8 O30\n1.0\n0.000000 -6.123139 0.000000\n-8.181600 0.000000 0.145957\n0.001119 0.000000 -18.907391\nBa Pr Ga O\n12 4 8 30\ndirect\n0.755975 0.500089 0.419994 Ba\n0.244025 0.499911 0.580006 Ba\n0.755975 0.499911 0.080006 Ba\n0.244025 0.500089 0.919994 Ba\n0.739612 0.965326 0.407487 Ba\n0.260388 0.034674 0.592513 Ba\n0.739612 0.034674 0.092513 Ba\n0.260388 0.965326 0.907487 Ba\n0.726912 0.000000 0.750000 Ba\n0.273088 0.000000 0.250000 Ba\n0.663322 0.500000 0.750000 Ba\n0.336678 0.500000 0.250000 Ba\n0.746605 0.754210 0.590300 Pr\n0.253395 0.245790 0.409700 Pr\n0.746605 0.245790 0.909700 Pr\n0.253395 0.754210 0.090300 Pr\n0.752938 0.753653 0.938651 Ga\n0.247062 0.246347 0.061349 Ga\n0.752938 0.246347 0.561349 Ga\n0.247062 0.753653 0.438651 Ga\n0.778426 0.771604 0.236560 Ga\n0.221574 0.228396 0.763440 Ga\n0.778426 0.228396 0.263440 Ga\n0.221574 0.771604 0.736560 Ga\n0.210219 0.000000 0.750000 O\n0.789781 0.000000 0.250000 O\n0.496657 0.765957 0.496739 O\n0.503343 0.234043 0.503261 O\n0.496657 0.234043 0.003261 O\n0.503343 0.765957 0.996739 O\n0.762514 0.948514 0.887960 O\n0.237486 0.051486 0.112040 O\n0.762514 0.051486 0.612040 O\n0.237486 0.948514 0.387960 O\n0.002378 0.763007 0.499639 O\n0.997622 0.236993 0.500361 O\n0.002378 0.236993 0.000361 O\n0.997622 0.763007 0.999639 O\n0.324727 0.694185 0.820373 O\n0.675273 0.305815 0.179627 O\n0.324727 0.305815 0.679627 O\n0.675273 0.694185 0.320373 O\n0.434757 0.744340 0.665271 O\n0.565243 0.255660 0.334729 O\n0.434757 0.255660 0.834729 O\n0.565243 0.744340 0.165271 O\n0.949838 0.725507 0.698123 O\n0.050162 0.274493 0.301877 O\n0.949838 0.274493 0.801877 O\n0.050162 0.725507 0.198123 O\n0.758904 0.537509 0.904573 O\n0.241096 0.462491 0.095427 O\n0.758904 0.462491 0.595427 O\n0.241096 0.537509 0.404573 O\n",
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"formula_full": "Ba12 Pr4 Ga8 O30",
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"spacegroup": 13
},
{
"id": "mp-857092",
"created_at": "2022-09-04T14:48:23.270848Z",
"structure_string": "Li6 V4 P8 H4 O32\n1.0\n7.875514 0.000000 0.000000\n-1.827454 9.254257 0.000000\n-1.798700 -4.840323 7.894868\nLi V P H O\n6 4 8 4 32\ndirect\n0.353243 0.724808 0.906197 Li\n0.653748 0.780119 0.586804 Li\n0.852057 0.079079 0.792151 Li\n0.155552 0.926619 0.208376 Li\n0.345413 0.229708 0.406888 Li\n0.844058 0.566913 0.297327 Li\n0.488199 0.256823 0.745574 V\n0.997355 0.499028 0.000134 V\n0.003814 0.987950 0.506432 V\n0.500672 0.757932 0.248055 V\n0.269318 0.954206 0.393272 P\n0.265428 0.460318 0.891120 P\n0.229695 0.345124 0.504912 P\n0.233041 0.841000 0.007737 P\n0.760220 0.660600 0.491400 P\n0.764379 0.171542 0.986041 P\n0.733550 0.045103 0.607230 P\n0.739725 0.549205 0.105546 P\n0.497166 0.758821 0.747192 H\n0.516907 0.271576 0.235145 H\n0.982352 0.498953 0.509846 H\n0.993072 0.009574 0.000997 H\n0.054686 0.000015 0.938402 O\n0.354726 0.060769 0.886993 O\n0.645024 0.365588 0.810103 O\n0.687514 0.881001 0.939727 O\n0.153747 0.537970 0.918237 O\n0.164430 0.032051 0.417558 O\n0.318703 0.622471 0.549475 O\n0.349893 0.143889 0.685036 O\n0.436897 0.594800 0.862459 O\n0.447647 0.073321 0.370283 O\n0.652399 0.422793 0.623256 O\n0.808003 0.831143 0.487145 O\n0.821320 0.354674 0.973685 O\n0.050891 0.511091 0.432263 O\n0.140571 0.589480 0.740026 O\n0.145108 0.092575 0.235289 O\n0.851329 0.909352 0.764766 O\n0.851615 0.411345 0.262574 O\n0.937145 0.472488 0.574437 O\n0.190834 0.167488 0.512734 O\n0.190959 0.667190 0.011655 O\n0.339682 0.575013 0.382038 O\n0.552028 0.928362 0.629223 O\n0.556588 0.436793 0.124093 O\n0.644103 0.851171 0.318655 O\n0.687898 0.376044 0.443578 O\n0.838523 0.954791 0.589508 O\n0.857850 0.468944 0.085615 O\n0.309423 0.130074 0.054891 O\n0.353670 0.644549 0.183683 O\n0.665161 0.934587 0.115909 O\n0.946532 0.997818 0.061340 O\n",
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"elements": [
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"V",
"P",
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"volume_molar": 6.416858751677415,
"formula_full": "Li6 V4 P8 H4 O32",
"formula_reduced": "Li3V2P4(HO8)2",
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"energy": -123.67401479,
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},
{
"id": "mp-1211830",
"created_at": "2022-09-04T14:48:22.509483Z",
"structure_string": "K8 Sn40 Hg6\n1.0\n12.438599 0.000000 0.000000\n0.000000 12.438599 0.000000\n0.000000 0.000000 12.438599\nK Sn Hg\n8 40 6\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 K\n0.250000 0.000000 0.500000 K\n0.750000 0.000000 0.500000 K\n0.500000 0.250000 0.000000 K\n0.500000 0.750000 0.000000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.500000 0.750000 K\n0.182773 0.182773 0.182773 Sn\n0.817227 0.817227 0.817227 Sn\n0.817227 0.817227 0.182773 Sn\n0.817227 0.182773 0.817227 Sn\n0.682773 0.682773 0.317227 Sn\n0.182773 0.182773 0.817227 Sn\n0.182773 0.817227 0.182773 Sn\n0.317227 0.317227 0.682773 Sn\n0.182773 0.817227 0.817227 Sn\n0.317227 0.317227 0.317227 Sn\n0.817227 0.182773 0.182773 Sn\n0.682773 0.682773 0.682773 Sn\n0.682773 0.317227 0.682773 Sn\n0.317227 0.682773 0.317227 Sn\n0.317227 0.682773 0.682773 Sn\n0.682773 0.317227 0.317227 Sn\n0.000000 0.116673 0.312306 Sn\n0.000000 0.883327 0.687694 Sn\n0.000000 0.883327 0.312306 Sn\n0.000000 0.116673 0.687694 Sn\n0.312306 0.000000 0.116673 Sn\n0.616673 0.500000 0.187694 Sn\n0.687694 0.000000 0.883327 Sn\n0.383327 0.500000 0.812306 Sn\n0.312306 0.000000 0.883327 Sn\n0.383327 0.500000 0.187694 Sn\n0.687694 0.000000 0.116673 Sn\n0.616673 0.500000 0.812306 Sn\n0.116673 0.312306 0.000000 Sn\n0.500000 0.812306 0.383327 Sn\n0.883327 0.687694 0.000000 Sn\n0.500000 0.187694 0.616673 Sn\n0.116673 0.687694 0.000000 Sn\n0.500000 0.187694 0.383327 Sn\n0.883327 0.312306 0.000000 Sn\n0.500000 0.812306 0.616673 Sn\n0.187694 0.616673 0.500000 Sn\n0.812306 0.383327 0.500000 Sn\n0.187694 0.383327 0.500000 Sn\n0.812306 0.616673 0.500000 Sn\n0.250000 0.500000 0.000000 Hg\n0.750000 0.500000 0.000000 Hg\n0.000000 0.250000 0.500000 Hg\n0.000000 0.750000 0.500000 Hg\n0.500000 0.000000 0.250000 Hg\n0.500000 0.000000 0.750000 Hg\n",
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"elements": [
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"density": 5.405511615536393,
"density_atomic": 0.028059463208968453,
"volume": 1924.4844278681835,
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"formula_full": "K8 Sn40 Hg6",
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},
{
"id": "mp-1198058",
"created_at": "2022-09-04T14:48:28.044436Z",
"structure_string": "Ba12 Y4 Fe8 O30\n1.0\n6.072133 0.000000 0.000000\n0.000000 8.167569 0.000000\n0.000000 0.357506 18.701170\nBa Y Fe O\n12 4 8 30\ndirect\n0.278449 0.000000 0.250000 Ba\n0.721551 0.000000 0.750000 Ba\n0.327157 0.500000 0.250000 Ba\n0.672843 0.500000 0.750000 Ba\n0.750919 0.974074 0.088795 Ba\n0.750919 0.025926 0.411205 Ba\n0.249081 0.025926 0.911205 Ba\n0.249081 0.974074 0.588795 Ba\n0.250070 0.500952 0.577450 Ba\n0.250070 0.499048 0.922550 Ba\n0.749930 0.499048 0.422550 Ba\n0.749930 0.500952 0.077450 Ba\n0.251887 0.753641 0.409191 Y\n0.251887 0.246359 0.090809 Y\n0.748113 0.246359 0.590809 Y\n0.748113 0.753641 0.909191 Y\n0.253696 0.754395 0.059573 Fe\n0.253696 0.245605 0.440427 Fe\n0.746304 0.245605 0.940427 Fe\n0.746304 0.754395 0.559573 Fe\n0.774407 0.769553 0.265550 Fe\n0.774407 0.230447 0.234450 Fe\n0.225593 0.230447 0.734450 Fe\n0.225593 0.769553 0.765550 Fe\n0.798836 0.000000 0.250000 O\n0.201164 0.000000 0.750000 O\n0.765088 0.957542 0.608988 O\n0.765088 0.042458 0.891012 O\n0.234912 0.042458 0.391012 O\n0.234912 0.957542 0.108988 O\n0.245004 0.528619 0.089502 O\n0.245004 0.471381 0.410498 O\n0.754996 0.471381 0.910498 O\n0.754996 0.528619 0.589502 O\n0.053006 0.723871 0.306779 O\n0.053006 0.276129 0.193221 O\n0.946994 0.276129 0.693221 O\n0.946994 0.723871 0.806779 O\n0.553989 0.748639 0.337887 O\n0.553989 0.251361 0.162113 O\n0.446011 0.251361 0.662113 O\n0.446011 0.748639 0.837887 O\n0.488724 0.765385 0.501573 O\n0.488724 0.234615 0.998427 O\n0.511276 0.234615 0.498427 O\n0.511276 0.765385 0.001573 O\n0.013155 0.769049 0.992682 O\n0.013155 0.230951 0.507318 O\n0.986845 0.230951 0.007318 O\n0.986845 0.769049 0.492682 O\n0.337058 0.693130 0.680014 O\n0.337058 0.306870 0.819986 O\n0.662942 0.306870 0.319986 O\n0.662942 0.693130 0.180014 O\n",
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"volume": 927.476395903808,
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"formula_full": "Ba12 Y4 Fe8 O30",
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{
"id": "mp-770560",
"created_at": "2022-09-04T14:39:07.126636Z",
"structure_string": "Na8 Cr4 C8 S2 O32\n1.0\n0.000000 6.896871 7.134270\n6.841776 0.000000 7.134270\n6.841776 6.896871 0.000000\nNa Cr C S O\n8 4 8 2 32\ndirect\n0.541193 0.958807 0.541193 Na\n0.959376 0.540624 0.540625 Na\n0.709375 0.290624 0.290624 Na\n0.291193 0.708807 0.291193 Na\n0.958807 0.541193 0.958807 Na\n0.540624 0.959376 0.959376 Na\n0.290624 0.709376 0.709376 Na\n0.708807 0.291193 0.708807 Na\n0.125000 0.125000 0.625000 Cr\n0.125000 0.125000 0.125000 Cr\n0.625000 0.125000 0.125000 Cr\n0.125000 0.625000 0.125000 Cr\n0.914172 0.916801 0.263605 C\n0.333199 0.335828 0.344577 C\n0.263605 0.905423 0.914172 C\n0.905423 0.263605 0.916801 C\n0.344577 0.986395 0.333199 C\n0.986395 0.344577 0.335828 C\n0.916801 0.914172 0.905423 C\n0.335828 0.333199 0.986395 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.769998 0.942894 0.268962 O\n0.568112 0.313354 0.558941 O\n0.940556 0.033243 0.260364 O\n0.216757 0.309444 0.484163 O\n0.260364 0.765837 0.940556 O\n0.480757 0.219204 0.319564 O\n0.558941 0.559592 0.568112 O\n0.313354 0.568112 0.559592 O\n0.980475 0.319564 0.219204 O\n0.765837 0.260364 0.033243 O\n0.307106 0.480002 0.231853 O\n0.559592 0.558941 0.313354 O\n0.268962 0.018147 0.769998 O\n0.018147 0.268962 0.942894 O\n0.030796 0.769243 0.269525 O\n0.319564 0.980475 0.480757 O\n0.930436 0.269525 0.769243 O\n0.219204 0.480757 0.980475 O\n0.231853 0.981038 0.307106 O\n0.981038 0.231853 0.480002 O\n0.690408 0.691059 0.936646 O\n0.942894 0.769998 0.018147 O\n0.484163 0.989636 0.216757 O\n0.269525 0.930436 0.030796 O\n0.936646 0.681888 0.690408 O\n0.691059 0.690408 0.681888 O\n0.769243 0.030796 0.930436 O\n0.989636 0.484163 0.309444 O\n0.033243 0.940556 0.765837 O\n0.309444 0.216757 0.989636 O\n0.681888 0.936646 0.691059 O\n0.480002 0.307106 0.981038 O\n",
"nsites": 54,
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"elements": [
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"C",
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],
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"density": 2.62440358626283,
"density_atomic": 0.08020349033335449,
"volume": 673.2874065150609,
"volume_molar": 7.508576914757477,
"formula_full": "Na8 Cr4 C8 S2 O32",
"formula_reduced": "Na4Cr2C4SO16",
"formula_anonymous": "AB2C4D4E16",
"energy": -400.77174961,
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"updated_at": "2021-11-28T01:34:41.443000Z",
"spacegroup": 70
},
{
"id": "mp-559037",
"created_at": "2022-09-04T14:39:11.494604Z",
"structure_string": "Rb6 Nb12 S2 Br34\n1.0\n9.690396 8.912235 0.000000\n-9.690396 8.912235 0.000000\n0.000000 0.215757 9.593443\nRb Nb S Br\n6 12 2 34\ndirect\n0.167973 0.274562 0.832157 Rb\n0.544550 0.455450 0.750000 Rb\n0.274562 0.167973 0.332157 Rb\n0.725438 0.832027 0.667843 Rb\n0.455450 0.544550 0.250000 Rb\n0.832027 0.725438 0.167843 Rb\n0.301369 0.947413 0.738115 Nb\n0.382619 0.760086 0.856373 Nb\n0.803637 0.164250 0.019749 Nb\n0.617381 0.239914 0.143627 Nb\n0.835750 0.196363 0.480251 Nb\n0.164250 0.803637 0.519749 Nb\n0.760086 0.382619 0.356373 Nb\n0.239914 0.617381 0.643627 Nb\n0.947413 0.301369 0.238115 Nb\n0.052587 0.698631 0.761885 Nb\n0.196363 0.835750 0.980251 Nb\n0.698631 0.052587 0.261885 Nb\n0.777443 0.222557 0.250000 S\n0.222557 0.777443 0.750000 S\n0.640716 0.201224 0.880739 Br\n0.434872 0.309443 0.062190 Br\n0.881543 0.118457 0.750000 Br\n0.031127 0.255206 0.476693 Br\n0.489367 0.935008 0.816423 Br\n0.690557 0.565128 0.437810 Br\n0.438223 0.688966 0.604566 Br\n0.144362 0.362913 0.165613 Br\n0.349783 0.900911 0.474627 Br\n0.561777 0.311034 0.395434 Br\n0.362913 0.144362 0.665613 Br\n0.873052 0.009886 0.389506 Br\n0.900911 0.349783 0.974627 Br\n0.009886 0.873052 0.889506 Br\n0.118457 0.881543 0.250000 Br\n0.688966 0.438223 0.104566 Br\n0.064992 0.510633 0.683577 Br\n0.565128 0.690557 0.937810 Br\n0.255206 0.031127 0.976693 Br\n0.099089 0.650217 0.025373 Br\n0.990114 0.126948 0.110494 Br\n0.126948 0.990114 0.610494 Br\n0.650217 0.099089 0.525373 Br\n0.311034 0.561777 0.895434 Br\n0.201224 0.640716 0.380739 Br\n0.510633 0.064992 0.183577 Br\n0.309443 0.434872 0.562190 Br\n0.359284 0.798776 0.119261 Br\n0.968873 0.744794 0.523307 Br\n0.798776 0.359284 0.619261 Br\n0.855638 0.637087 0.834387 Br\n0.744794 0.968873 0.023307 Br\n0.935008 0.489367 0.316423 Br\n0.637087 0.855638 0.334387 Br\n",
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"elements": [
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"S",
"Br"
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"density": 4.417862098842893,
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"id": "mp-568153",
"created_at": "2022-09-04T14:48:10.668346Z",
"structure_string": "Al44 Mo10\n1.0\n0.000000 4.594467 36.956260\n2.472704 0.000000 36.956260\n2.472704 4.594467 0.000000\nAl Mo\n44 10\ndirect\n0.939233 0.769422 0.603464 Al\n0.400305 0.267289 0.049403 Al\n0.546975 0.935592 0.408722 Al\n0.723040 0.405405 0.441469 Al\n0.391706 0.552706 0.256229 Al\n0.697294 0.858294 0.450640 Al\n0.283003 0.049403 0.267289 Al\n0.993771 0.450640 0.858294 Al\n0.408000 0.997706 0.346569 Al\n0.799360 0.256229 0.552706 Al\n0.439561 0.022766 0.980896 Al\n0.120751 0.123671 0.792392 Al\n0.846620 0.836233 0.160131 Al\n0.646536 0.562119 0.310767 Al\n0.142509 0.430886 0.567910 Al\n0.556777 0.980896 0.022766 Al\n0.682090 0.391306 0.107491 Al\n0.844595 0.526960 0.819914 Al\n0.687881 0.603464 0.769422 Al\n0.480578 0.310767 0.562119 Al\n0.963186 0.792392 0.123671 Al\n0.108710 0.408722 0.935592 Al\n0.269104 0.693223 0.810439 Al\n0.841278 0.141290 0.703025 Al\n0.413767 0.403380 0.092984 Al\n0.157016 0.160131 0.836233 Al\n0.633797 0.514899 0.999928 Al\n0.227234 0.810439 0.693223 Al\n0.858694 0.567910 0.430886 Al\n0.982711 0.849695 0.966997 Al\n0.819114 0.107491 0.391306 Al\n0.314408 0.703025 0.141290 Al\n0.250072 0.398624 0.616203 Al\n0.126329 0.129249 0.286814 Al\n0.808531 0.819914 0.526960 Al\n0.851376 0.999928 0.514899 Al\n0.252294 0.842000 0.002275 Al\n0.903431 0.002275 0.842000 Al\n0.200597 0.966997 0.849695 Al\n0.247725 0.346569 0.997706 Al\n0.457608 0.286814 0.129249 Al\n0.089869 0.092984 0.403380 Al\n0.735101 0.616203 0.398624 Al\n0.430086 0.441469 0.405405 Al\n0.942264 0.839705 0.632085 Mo\n0.301762 0.088532 0.909622 Mo\n0.340378 0.549916 0.948238 Mo\n0.617915 0.664054 0.307736 Mo\n0.585946 0.632085 0.839705 Mo\n0.000433 0.499567 0.499567 Mo\n0.410295 0.307736 0.664054 Mo\n0.161468 0.948238 0.549916 Mo\n0.700084 0.909622 0.088532 Mo\n0.750433 0.249567 0.249567 Mo\n",
"nsites": 54,
"nelements": 2,
"elements": [
"Al",
"Mo"
],
"chemical_system": "Al-Mo",
"density": 4.244948798114864,
"density_atomic": 0.06430851519800355,
"volume": 839.7021737127033,
"volume_molar": 9.36445312328865,
"formula_full": "Al44 Mo10",
"formula_reduced": "Al22Mo5",
"formula_anonymous": "A5B22",
"energy": -290.27340982,
"energy_per_atom": -5.375433515185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.27340982,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.78e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:29.426000Z",
"spacegroup": 43
}
]
}