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{
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{
"id": "mp-1522607",
"created_at": "2022-09-04T14:46:03.876053Z",
"structure_string": "Ba8 Sr4 Cr4 O24\n1.0\n8.524287 -0.000000 0.000000\n-0.000000 8.524287 0.000000\n-0.000000 0.000000 8.524287\nBa Sr Cr O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 -0.000000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.500000 0.500000 -0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Sr\n0.250000 0.750000 0.750000 Sr\n0.750000 0.250000 0.750000 Sr\n0.750000 0.750000 0.250000 Sr\n0.750000 0.750000 0.750000 Cr\n0.750000 0.250000 0.250000 Cr\n0.250000 0.750000 0.250000 Cr\n0.250000 0.250000 0.750000 Cr\n0.227881 0.275076 0.533615 O\n0.227881 0.724924 0.466385 O\n0.772119 0.275076 0.466385 O\n0.772119 0.724924 0.533615 O\n0.275076 0.533615 0.227881 O\n0.724924 0.466385 0.227881 O\n0.275076 0.466385 0.772119 O\n0.724924 0.533615 0.772119 O\n0.533615 0.227881 0.275076 O\n0.466385 0.227881 0.724924 O\n0.466385 0.772119 0.275076 O\n0.533615 0.772119 0.724924 O\n0.272119 0.224924 0.966385 O\n0.272119 0.775076 0.033615 O\n0.727881 0.224924 0.033615 O\n0.727881 0.775076 0.966385 O\n0.224924 0.966385 0.272119 O\n0.775076 0.033615 0.272119 O\n0.224924 0.033615 0.727881 O\n0.775076 0.966385 0.727881 O\n0.966385 0.272119 0.224924 O\n0.033615 0.272119 0.775076 O\n0.033615 0.727881 0.224924 O\n0.966385 0.727881 0.775076 O\n",
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],
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"spacegroup": 201
},
{
"id": "mp-765150",
"created_at": "2022-09-04T14:45:08.888264Z",
"structure_string": "Li2 Sn8 P6 O24\n1.0\n8.005240 0.000000 0.000000\n-1.014131 8.592411 0.000000\n-3.227457 -1.692102 9.191433\nLi Sn P O\n2 8 6 24\ndirect\n0.933156 0.110943 0.277051 Li\n0.066844 0.889057 0.722949 Li\n0.437129 0.698449 0.484457 Sn\n0.677219 0.997395 0.899809 Sn\n0.649080 0.443701 0.883845 Sn\n0.942760 0.623096 0.276109 Sn\n0.057240 0.376904 0.723891 Sn\n0.350920 0.556299 0.116155 Sn\n0.322781 0.002605 0.100191 Sn\n0.562871 0.301551 0.515543 Sn\n0.962381 0.717092 0.942392 P\n0.316302 0.050622 0.601875 P\n0.329667 0.668923 0.768175 P\n0.670333 0.331077 0.231825 P\n0.683698 0.949378 0.398125 P\n0.037619 0.282908 0.057608 P\n0.851398 0.239324 0.929452 O\n0.930757 0.853727 0.857610 O\n0.499972 0.683964 0.721374 O\n0.511644 0.098749 0.720012 O\n0.310574 0.165649 0.489556 O\n0.048837 0.443569 0.155824 O\n0.353869 0.543428 0.876400 O\n0.292308 0.877597 0.520198 O\n0.311651 0.829150 0.843767 O\n0.814596 0.679462 0.012875 O\n0.169506 0.067908 0.666584 O\n0.159813 0.587753 0.637124 O\n0.840187 0.412247 0.362876 O\n0.830494 0.932092 0.333416 O\n0.185404 0.320538 0.987125 O\n0.688349 0.170850 0.156233 O\n0.707692 0.122403 0.479802 O\n0.646131 0.456572 0.123600 O\n0.951163 0.556431 0.844176 O\n0.689426 0.834351 0.510444 O\n0.488356 0.901251 0.279988 O\n0.500028 0.316036 0.278626 O\n0.069243 0.146273 0.142390 O\n0.148602 0.760676 0.070548 O\n",
"nsites": 40,
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"elements": [
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"P",
"O"
],
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"volume": 632.2263973465825,
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"formula_full": "Li2 Sn8 P6 O24",
"formula_reduced": "LiSn4(PO4)3",
"formula_anonymous": "AB3C4D12",
"energy": -278.29346644,
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"spacegroup": 2
},
{
"id": "mp-1034338",
"created_at": "2022-09-04T14:45:56.821077Z",
"structure_string": "Na1 Mg14 Sb1 O16\n1.0\n8.678087 0.000000 -0.000000\n-0.000000 8.678087 -0.000000\n-0.000000 -0.000000 4.365177\nNa Mg Sb O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.244481 0.500000 Mg\n0.000000 0.755519 0.500000 Mg\n0.500000 0.235486 0.500000 Mg\n0.500000 0.764513 0.500000 Mg\n0.244481 -0.000000 0.500000 Mg\n0.235486 0.500000 0.500000 Mg\n0.755519 -0.000000 0.500000 Mg\n0.764513 0.500000 0.500000 Mg\n0.240099 0.240099 -0.000000 Mg\n0.240099 0.759901 -0.000000 Mg\n0.759901 0.240099 0.000000 Mg\n0.759901 0.759901 0.000000 Mg\n0.500000 0.500000 -0.000000 Sb\n0.263746 -0.000000 -0.000000 O\n0.239616 0.500000 -0.000000 O\n0.736254 -0.000000 -0.000000 O\n0.760384 0.500000 0.000000 O\n0.252532 0.252532 0.500000 O\n0.252532 0.747468 0.500000 O\n0.747468 0.252532 0.500000 O\n0.747468 0.747468 0.500000 O\n0.000000 -0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.263746 0.000000 O\n0.000000 0.736254 -0.000000 O\n0.500000 0.239616 -0.000000 O\n0.500000 0.760384 0.000000 O\n",
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"elements": [
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"Mg",
"Sb",
"O"
],
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"density": 3.743030860862061,
"density_atomic": 0.09734196762379961,
"volume": 328.73796144815304,
"volume_molar": 6.186582115613223,
"formula_full": "Na1 Mg14 Sb1 O16",
"formula_reduced": "NaMg14SbO16",
"formula_anonymous": "ABC14D16",
"energy": -196.58345623,
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"updated_at": "2021-11-28T01:37:08.516000Z",
"spacegroup": 123
},
{
"id": "mp-673024",
"created_at": "2022-09-04T14:46:06.816310Z",
"structure_string": "Li2 Sn8 P6 O24\n1.0\n8.727594 -4.892739 0.000000\n8.727594 4.892739 0.000000\n5.984696 0.000000 8.018304\nLi Sn P O\n2 8 6 24\ndirect\n0.043133 0.043133 0.043133 Li\n0.543133 0.543133 0.543133 Li\n0.587088 0.257180 0.128167 Sn\n0.757180 0.087088 0.628167 Sn\n0.257180 0.128167 0.587088 Sn\n0.190280 0.190280 0.190280 Sn\n0.690280 0.690280 0.690280 Sn\n0.628167 0.757180 0.087088 Sn\n0.087088 0.628167 0.757180 Sn\n0.128167 0.587088 0.257180 Sn\n0.290778 0.733643 0.829422 P\n0.829422 0.290778 0.733643 P\n0.233643 0.790778 0.329422 P\n0.329422 0.233643 0.790778 P\n0.790778 0.329422 0.233643 P\n0.733643 0.829422 0.290778 P\n0.500267 0.155037 0.672161 O\n0.256110 0.743050 0.688992 O\n0.258528 0.911603 0.811145 O\n0.655037 0.000267 0.172161 O\n0.155037 0.672161 0.500267 O\n0.411603 0.758528 0.311145 O\n0.672161 0.500267 0.155037 O\n0.243050 0.756110 0.188992 O\n0.620265 0.815119 0.475175 O\n0.311145 0.411603 0.758528 O\n0.815119 0.475175 0.620265 O\n0.000267 0.172161 0.655037 O\n0.975175 0.315119 0.120265 O\n0.756110 0.188992 0.243050 O\n0.811145 0.258528 0.911603 O\n0.120265 0.975175 0.315119 O\n0.743050 0.688992 0.256110 O\n0.475175 0.620265 0.815119 O\n0.688992 0.256110 0.743050 O\n0.911603 0.811145 0.258528 O\n0.188992 0.243050 0.756110 O\n0.758528 0.311145 0.411603 O\n0.315119 0.120265 0.975175 O\n0.172161 0.655037 0.000267 O\n",
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"elements": [
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"P",
"O"
],
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"volume": 684.7926615813351,
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"formula_full": "Li2 Sn8 P6 O24",
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"energy": -280.24162348,
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},
{
"id": "mp-1245233",
"created_at": "2022-09-04T14:44:52.719310Z",
"structure_string": "Ga50 N50\n1.0\n12.051779 1.059540 -0.316223\n1.016798 11.393694 0.190829\n-0.282643 0.158223 12.087454\nGa N\n50 50\ndirect\n0.828868 0.720004 0.588653 Ga\n0.231578 0.310957 0.377723 Ga\n0.872969 0.279694 0.837609 Ga\n0.633371 0.707302 0.408079 Ga\n0.404115 0.182950 0.302125 Ga\n0.575997 0.693545 0.668224 Ga\n0.658928 0.888779 0.843212 Ga\n0.225240 0.574406 0.376968 Ga\n0.495799 0.335738 0.179060 Ga\n0.951778 0.698123 0.038575 Ga\n0.972823 0.816210 0.801012 Ga\n0.090172 0.873198 0.059572 Ga\n0.682612 0.538917 0.824296 Ga\n0.684421 0.286783 0.960363 Ga\n0.044037 0.220866 0.528127 Ga\n0.523319 0.724146 0.917403 Ga\n0.730139 0.132118 0.296571 Ga\n0.592146 0.522370 0.098538 Ga\n0.779932 0.605673 0.280422 Ga\n0.033205 0.107673 0.797721 Ga\n0.982092 0.080421 0.323121 Ga\n0.357897 0.608306 0.045542 Ga\n0.019896 0.366747 0.322139 Ga\n0.448971 0.590228 0.323028 Ga\n0.311537 0.629863 0.595672 Ga\n0.563800 0.016087 0.383758 Ga\n0.203701 0.036430 0.162199 Ga\n0.072727 0.585377 0.220616 Ga\n0.099465 0.760790 0.600774 Ga\n0.793034 0.028626 0.838909 Ga\n0.015608 0.408089 0.990968 Ga\n0.385276 0.809728 0.438071 Ga\n0.150450 0.571747 0.734478 Ga\n0.158078 0.441486 0.567476 Ga\n0.464352 0.889941 0.215632 Ga\n0.089469 0.133009 0.000953 Ga\n0.905283 0.860772 0.447894 Ga\n0.660466 0.808811 0.137318 Ga\n0.399790 0.898135 0.675046 Ga\n0.121943 0.817208 0.313472 Ga\n0.909716 0.089663 0.069364 Ga\n0.860881 0.864799 0.229182 Ga\n0.250574 0.090703 0.588335 Ga\n0.924789 0.567437 0.809874 Ga\n0.301641 0.787951 0.157146 Ga\n0.161199 0.605127 0.946498 Ga\n0.992696 0.971010 0.609127 Ga\n0.267617 0.008431 0.390699 Ga\n0.979588 0.598554 0.459319 Ga\n0.768064 0.649577 0.988186 Ga\n0.512992 0.289264 0.511632 N\n0.960972 0.372276 0.605381 N\n0.717613 0.417041 0.446382 N\n0.084519 0.095383 0.641334 N\n0.071426 0.736510 0.441444 N\n0.052965 0.766832 0.939905 N\n0.064285 0.544828 0.062259 N\n0.865002 0.725020 0.747232 N\n0.697794 0.956387 0.613097 N\n0.427189 0.434951 0.849409 N\n0.940461 0.537114 0.305362 N\n0.650742 0.798251 0.975235 N\n0.276552 0.259247 0.791765 N\n0.597445 0.359531 0.066932 N\n0.412836 0.981964 0.961782 N\n0.186364 0.297006 0.803233 N\n0.600832 0.075847 0.123133 N\n0.762240 0.183241 0.657360 N\n0.194551 0.269479 0.533921 N\n0.700963 0.617885 0.134872 N\n0.329172 0.277685 0.058294 N\n0.262741 0.354522 0.027506 N\n0.497023 0.161173 0.719007 N\n0.018755 0.780130 0.184207 N\n0.256055 0.842378 0.784533 N\n0.290333 0.733166 0.318438 N\n0.680460 0.699283 0.559566 N\n0.522936 0.855217 0.376070 N\n0.236174 0.867206 0.871866 N\n0.863740 0.318711 0.146763 N\n0.794615 0.172333 0.572001 N\n0.933785 0.985578 0.767449 N\n0.619723 0.996461 0.560283 N\n0.965430 0.230851 0.388765 N\n0.346298 0.038861 0.246358 N\n0.127978 0.989075 0.302280 N\n0.447764 0.466068 0.765462 N\n0.796531 0.342609 0.208488 N\n0.911089 0.395825 0.683775 N\n0.800167 0.149608 0.945174 N\n0.863563 0.046357 0.215630 N\n0.444524 0.360966 0.536405 N\n0.694101 0.427362 0.534187 N\n0.349803 0.062794 0.935658 N\n0.451149 0.518873 0.174894 N\n0.416241 0.741651 0.592208 N\n0.532204 0.830472 0.771623 N\n0.593023 0.090942 0.030464 N\n0.548659 0.178669 0.793692 N\n0.729701 0.375460 0.844114 N\n",
"nsites": 100,
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"elements": [
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"N"
],
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"density": 4.2253443518782525,
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"volume": 1645.267536868249,
"volume_molar": 9.908032694879084,
"formula_full": "Ga50 N50",
"formula_reduced": "GaN",
"formula_anonymous": "AB",
"energy": -569.02585833,
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"spacegroup": 1
},
{
"id": "mp-1234960",
"created_at": "2022-09-04T14:44:56.742995Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.445280 0.532483 -1.229975\n-0.788405 7.466887 -2.470403\n-0.103541 0.192691 9.734492\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.123021 0.744500 0.983195 Sr\n0.876979 0.255500 0.016805 Sr\n0.000000 0.000000 0.500000 Mg\n0.030280 0.435111 0.603006 Zn\n0.969720 0.564889 0.396994 Zn\n0.592223 0.819313 0.574669 Sn\n0.407777 0.180687 0.425331 Sn\n0.405644 0.473765 0.240573 P\n0.594356 0.526235 0.759427 P\n0.738005 0.934946 0.229204 P\n0.261995 0.065054 0.770796 P\n0.769958 0.496911 0.894557 O\n0.676602 0.455983 0.228067 O\n0.691153 0.704576 0.746900 O\n0.086031 0.189084 0.691762 O\n0.323398 0.544017 0.771933 O\n0.242232 0.885501 0.630644 O\n0.757768 0.114499 0.369356 O\n0.152332 0.025218 0.887738 O\n0.308847 0.295424 0.253100 O\n0.847668 0.974782 0.112262 O\n0.230042 0.503088 0.105443 O\n0.371372 0.616534 0.387614 O\n0.628628 0.383466 0.612386 O\n0.469897 0.881732 0.185626 O\n0.913969 0.810916 0.308238 O\n0.530103 0.118268 0.814374 O\n",
"nsites": 27,
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"elements": [
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],
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"density": 3.9160052186416463,
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"volume": 401.8484124068769,
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"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
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"energy": -185.76440679,
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},
{
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"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:45.237000Z",
"spacegroup": 14
},
{
"id": "mp-540914",
"created_at": "2022-09-04T14:45:34.847654Z",
"structure_string": "K12 Mn4 O12\n1.0\n6.736774 0.004871 -0.000009\n-0.726598 6.792753 -0.000006\n-0.000016 -0.000012 11.676321\nK Mn O\n12 4 12\ndirect\n0.652716 0.858559 0.990260 K\n0.347268 0.641430 0.490258 K\n0.347268 0.141428 0.009743 K\n0.652715 0.358560 0.509739 K\n0.526764 0.507566 0.212183 K\n0.473218 0.992415 0.712177 K\n0.473217 0.492414 0.787825 K\n0.526764 0.007567 0.287817 K\n0.019836 0.580048 0.726055 K\n0.980142 0.919932 0.226062 K\n0.980140 0.419933 0.273939 K\n0.019837 0.080049 0.773944 K\n0.158491 0.158931 0.496304 Mn\n0.158489 0.658929 0.003696 Mn\n0.841554 0.341110 0.996296 Mn\n0.841552 0.841113 0.503702 Mn\n0.109328 0.400491 0.926117 O\n0.890686 0.099517 0.426115 O\n0.890688 0.599514 0.073884 O\n0.109324 0.900492 0.573882 O\n0.699396 0.216676 0.872004 O\n0.300605 0.283324 0.372001 O\n0.300603 0.783324 0.127999 O\n0.699396 0.716679 0.627997 O\n0.276861 0.805866 0.880187 O\n0.723141 0.694136 0.380189 O\n0.723142 0.194133 0.119811 O\n0.276861 0.305868 0.619814 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"K",
"Mn",
"O"
],
"chemical_system": "K-Mn-O",
"density": 2.737476569181056,
"density_atomic": 0.05239871255609671,
"volume": 534.3642741226499,
"volume_molar": 11.492917413863655,
"formula_full": "K12 Mn4 O12",
"formula_reduced": "K3MnO3",
"formula_anonymous": "AB3C3",
"energy": -157.54510086,
"energy_per_atom": -5.626610745,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.62910086,
"band_gap": 1.3245000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:08.301000Z",
"spacegroup": 14
},
{
"id": "mp-1234865",
"created_at": "2022-09-04T14:48:17.217628Z",
"structure_string": "Mg1 Tl6 C2 O6 F2\n1.0\n6.326044 0.042088 -0.024330\n0.111885 6.265108 -4.443396\n-0.140093 0.110987 9.291393\nMg Tl C O F\n1 6 2 6 2\ndirect\n0.747452 0.819918 0.426727 Mg\n0.274713 0.670559 0.498005 Tl\n0.685425 0.891016 0.798189 Tl\n0.779118 0.344692 0.560635 Tl\n0.262422 0.070046 0.234888 Tl\n0.279611 0.238952 0.797992 Tl\n0.791731 0.755240 0.058579 Tl\n0.256266 0.671010 0.832767 C\n0.759196 0.323499 0.197587 C\n0.212586 0.674453 0.971839 O\n0.256761 0.846974 0.842567 O\n0.296994 0.490395 0.685658 O\n0.695592 0.277897 0.048432 O\n0.807357 0.178570 0.225990 O\n0.775936 0.521625 0.332499 O\n0.998497 0.981082 0.518729 F\n0.526591 0.985740 0.418915 F\n",
"nsites": 17,
"nelements": 5,
"elements": [
"Mg",
"Tl",
"C",
"O",
"F"
],
"chemical_system": "C-F-Mg-O-Tl",
"density": 6.299168793129375,
"density_atomic": 0.0457814351220537,
"volume": 371.32955650424356,
"volume_molar": 13.154110927158403,
"formula_full": "Mg1 Tl6 C2 O6 F2",
"formula_reduced": "MgTl6C2(O3F)2",
"formula_anonymous": "AB2C2D6E6",
"energy": -94.02163178,
"energy_per_atom": -5.530684222352941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.97563178,
"band_gap": 0.2505000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:56.471000Z",
"spacegroup": 1
}
]
}