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{
"id": "mp-1076896",
"created_at": "2022-09-04T14:45:41.317137Z",
"structure_string": "Ba16 Sr16 Co12 Cu20 O80\n1.0\n-0.045684 -0.000634 11.286508\n11.243501 0.016062 -0.045947\n-5.575810 16.081158 -5.621595\nBa Sr Co Cu O\n16 16 12 20 80\ndirect\n0.309096 0.053676 0.118718 Ba\n0.300290 0.060957 0.620823 Ba\n0.306580 0.552300 0.119308 Ba\n0.804453 0.057378 0.120388 Ba\n0.805952 0.551735 0.118572 Ba\n0.184569 0.949562 0.384930 Ba\n0.183542 0.945681 0.875819 Ba\n0.683481 0.437794 0.873048 Ba\n0.056211 0.316276 0.121134 Ba\n0.058738 0.811827 0.117647 Ba\n0.557305 0.313609 0.121964 Ba\n0.553942 0.813055 0.119548 Ba\n0.437371 0.688376 0.380775 Ba\n0.434660 0.685277 0.874121 Ba\n0.939186 0.687303 0.383460 Ba\n0.928555 0.687562 0.871986 Ba\n0.306666 0.545098 0.609730 Sr\n0.805884 0.062317 0.611986 Sr\n0.802877 0.559098 0.611809 Sr\n0.192939 0.442381 0.390067 Sr\n0.186161 0.431556 0.883499 Sr\n0.694487 0.449966 0.391108 Sr\n0.694199 0.952596 0.390893 Sr\n0.689109 0.941606 0.882793 Sr\n0.053697 0.306957 0.610585 Sr\n0.051914 0.800001 0.610096 Sr\n0.554943 0.311902 0.613253 Sr\n0.551837 0.800025 0.609453 Sr\n0.439282 0.194137 0.390288 Sr\n0.430421 0.189593 0.885823 Sr\n0.945489 0.191477 0.392095 Sr\n0.946448 0.196189 0.887403 Sr\n0.989975 0.002044 0.993777 Co\n0.996700 0.491322 0.990546 Co\n0.486570 0.996314 0.985746 Co\n0.501470 0.006549 0.505257 Co\n0.488601 0.491321 0.987915 Co\n0.499083 0.497164 0.501018 Co\n0.235601 0.737822 0.981972 Co\n0.249356 0.754661 0.507783 Co\n0.737501 0.238557 0.983071 Co\n0.752276 0.252324 0.501264 Co\n0.744331 0.748954 0.996457 Co\n0.753012 0.753504 0.504859 Co\n0.997026 0.002596 0.504590 Cu\n0.002346 0.499112 0.502673 Cu\n0.244659 0.246239 0.995614 Cu\n0.249762 0.251164 0.503396 Cu\n0.118942 0.110792 0.250052 Cu\n0.105702 0.100055 0.744036 Cu\n0.123242 0.606192 0.253773 Cu\n0.117109 0.594059 0.743426 Cu\n0.625728 0.116546 0.260557 Cu\n0.619346 0.095789 0.747835 Cu\n0.624593 0.611744 0.256610 Cu\n0.615966 0.606497 0.743484 Cu\n0.374549 0.389047 0.256695 Cu\n0.364110 0.391835 0.748735 Cu\n0.376697 0.903420 0.260933 Cu\n0.369940 0.897818 0.746150 Cu\n0.874342 0.392355 0.261241 Cu\n0.868675 0.389721 0.743593 Cu\n0.867394 0.898475 0.253884 Cu\n0.858286 0.906154 0.747679 Cu\n0.120338 0.131751 0.498738 O\n0.108585 0.114729 0.994983 O\n0.137668 0.627152 0.498963 O\n0.104849 0.611598 0.989481 O\n0.626093 0.139685 0.496383 O\n0.609849 0.107720 0.988943 O\n0.630905 0.636523 0.498349 O\n0.606270 0.610622 0.993241 O\n0.123542 0.369533 0.997277 O\n0.126627 0.374358 0.504648 O\n0.132606 0.860374 0.997050 O\n0.119621 0.876099 0.510770 O\n0.628447 0.356444 0.995320 O\n0.620767 0.392210 0.507563 O\n0.633200 0.862149 0.998243 O\n0.619368 0.894453 0.511112 O\n0.381476 0.120457 0.500701 O\n0.367289 0.124424 0.993147 O\n0.382975 0.606611 0.495073 O\n0.351669 0.625108 0.989615 O\n0.868888 0.121236 0.494976 O\n0.858884 0.133188 0.994875 O\n0.873031 0.621773 0.499697 O\n0.853985 0.633734 0.992450 O\n0.379183 0.382045 0.999030 O\n0.377961 0.372387 0.506152 O\n0.383142 0.881335 0.996992 O\n0.369533 0.868325 0.509002 O\n0.878657 0.386373 0.996837 O\n0.868556 0.375591 0.509500 O\n0.877816 0.885717 0.998120 O\n0.863389 0.874687 0.507694 O\n0.064778 0.082501 0.136404 O\n0.053119 0.090902 0.633871 O\n0.071616 0.585549 0.141607 O\n0.082836 0.584069 0.633632 O\n0.574125 0.090078 0.148754 O\n0.578025 0.097780 0.639871 O\n0.575236 0.586337 0.144511 O\n0.572814 0.589274 0.633030 O\n0.445092 0.406279 0.367372 O\n0.428608 0.404033 0.860828 O\n0.441048 0.926400 0.372921 O\n0.432091 0.915658 0.859746 O\n0.943118 0.409799 0.372650 O\n0.936091 0.407864 0.855814 O\n0.925671 0.916201 0.365187 O\n0.925307 0.928482 0.862246 O\n0.316943 0.304345 0.144656 O\n0.315900 0.309943 0.636986 O\n0.328908 0.804289 0.152497 O\n0.333169 0.787896 0.637804 O\n0.819128 0.305054 0.150571 O\n0.818757 0.295286 0.633556 O\n0.820096 0.805618 0.140965 O\n0.831483 0.800927 0.639475 O\n0.188270 0.205304 0.359504 O\n0.181601 0.192345 0.856280 O\n0.180819 0.700886 0.363840 O\n0.176509 0.692660 0.855490 O\n0.694715 0.215249 0.370224 O\n0.699779 0.191219 0.859388 O\n0.679034 0.713384 0.365997 O\n0.674506 0.701090 0.855216 O\n0.483868 0.039206 0.265107 O\n0.470940 0.044537 0.759734 O\n0.490985 0.507179 0.252506 O\n0.472352 0.513934 0.739301 O\n0.983351 0.032130 0.262470 O\n0.948086 0.058029 0.749900 O\n0.989100 0.506945 0.252452 O\n0.963616 0.523191 0.734570 O\n0.241377 0.485127 0.263567 O\n0.212618 0.454025 0.750499 O\n0.234077 0.988191 0.251733 O\n0.212995 0.969295 0.733698 O\n0.742116 0.490237 0.266961 O\n0.725114 0.475771 0.739649 O\n0.727733 0.981796 0.260412 O\n0.696133 0.937904 0.743881 O\n",
"nsites": 144,
"nelements": 5,
"elements": [
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"Sr",
"Co",
"Cu",
"O"
],
"chemical_system": "Ba-Co-Cu-O-Sr",
"density": 5.5772312453551285,
"density_atomic": 0.0705316128570742,
"volume": 2041.637702115259,
"volume_molar": 8.53821501601461,
"formula_full": "Ba16 Sr16 Co12 Cu20 O80",
"formula_reduced": "Ba4Sr4Co3(CuO4)5",
"formula_anonymous": "A3B4C4D5E20",
"energy": -899.7629217,
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"band_gap": 0.0053,
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"updated_at": "2021-11-28T01:37:18.793000Z",
"spacegroup": 1
},
{
"id": "mp-704125",
"created_at": "2022-09-04T14:45:41.508106Z",
"structure_string": "Nd4 Zr6 Mo18 O72\n1.0\n20.073610 -4.992864 0.000000\n20.073610 4.992864 0.000000\n18.831746 0.000000 8.558263\nNd Zr Mo O\n4 6 18 72\ndirect\n0.304115 0.304115 0.304115 Nd\n0.195885 0.195885 0.195885 Nd\n0.695885 0.695885 0.695885 Nd\n0.804115 0.804115 0.804115 Nd\n0.404714 0.404714 0.404714 Zr\n0.095286 0.095286 0.095286 Zr\n0.595286 0.595286 0.595286 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zr\n0.904714 0.904714 0.904714 Zr\n0.620670 0.800310 0.153735 Mo\n0.653735 0.300310 0.120670 Mo\n0.879330 0.346265 0.699690 Mo\n0.250000 0.970988 0.529012 Mo\n0.970988 0.529012 0.250000 Mo\n0.199690 0.846265 0.379330 Mo\n0.029012 0.470988 0.750000 Mo\n0.120670 0.653735 0.300310 Mo\n0.846265 0.379330 0.199690 Mo\n0.153735 0.620670 0.800310 Mo\n0.529012 0.250000 0.970988 Mo\n0.470988 0.750000 0.029012 Mo\n0.750000 0.029012 0.470988 Mo\n0.300310 0.120670 0.653735 Mo\n0.346265 0.699690 0.879330 Mo\n0.379330 0.199690 0.846265 Mo\n0.800310 0.153735 0.620670 Mo\n0.699690 0.879330 0.346265 Mo\n0.842293 0.004388 0.658285 O\n0.314450 0.258736 0.574926 O\n0.158285 0.504388 0.342293 O\n0.425074 0.685550 0.741264 O\n0.070705 0.275616 0.564040 O\n0.815516 0.102285 0.139925 O\n0.565205 0.696144 0.918267 O\n0.258736 0.574926 0.314450 O\n0.434795 0.303856 0.081733 O\n0.102285 0.139925 0.815516 O\n0.038195 0.276468 0.919103 O\n0.758736 0.814450 0.074926 O\n0.074926 0.758736 0.814450 O\n0.418267 0.196144 0.065205 O\n0.723532 0.080897 0.961805 O\n0.241264 0.185550 0.925074 O\n0.919103 0.038195 0.276468 O\n0.581733 0.803856 0.934795 O\n0.639925 0.602285 0.315516 O\n0.139925 0.815516 0.102285 O\n0.741264 0.425074 0.685550 O\n0.223532 0.461805 0.580897 O\n0.814450 0.074926 0.758736 O\n0.419103 0.776468 0.538195 O\n0.602285 0.315516 0.639925 O\n0.064040 0.775616 0.570705 O\n0.080897 0.961805 0.723532 O\n0.303856 0.081733 0.434795 O\n0.341715 0.157707 0.995612 O\n0.580897 0.223532 0.461805 O\n0.897715 0.860075 0.184484 O\n0.860075 0.184484 0.897715 O\n0.184484 0.897715 0.860075 O\n0.185550 0.925074 0.241264 O\n0.276468 0.919103 0.038195 O\n0.081733 0.434795 0.303856 O\n0.995612 0.341715 0.157707 O\n0.461805 0.580897 0.223532 O\n0.275616 0.564040 0.070705 O\n0.004388 0.658285 0.842293 O\n0.934795 0.581733 0.803856 O\n0.157707 0.995612 0.341715 O\n0.658285 0.842293 0.004388 O\n0.918267 0.565205 0.696144 O\n0.685550 0.741264 0.425074 O\n0.196144 0.065205 0.418267 O\n0.684484 0.360075 0.397715 O\n0.224384 0.429295 0.935960 O\n0.564040 0.070705 0.275616 O\n0.065205 0.418267 0.196144 O\n0.929295 0.724384 0.435960 O\n0.360075 0.397715 0.684484 O\n0.570705 0.064040 0.775616 O\n0.696144 0.918267 0.565205 O\n0.961805 0.723532 0.080897 O\n0.315516 0.639925 0.602285 O\n0.429295 0.935960 0.224384 O\n0.803856 0.934795 0.581733 O\n0.538195 0.419103 0.776468 O\n0.724384 0.435960 0.929295 O\n0.925074 0.241264 0.185550 O\n0.342293 0.158285 0.504388 O\n0.435960 0.929295 0.724384 O\n0.657707 0.841715 0.495612 O\n0.775616 0.570705 0.064040 O\n0.574926 0.314450 0.258736 O\n0.935960 0.224384 0.429295 O\n0.841715 0.495612 0.657707 O\n0.397715 0.684484 0.360075 O\n0.776468 0.538195 0.419103 O\n0.504388 0.342293 0.158285 O\n0.495612 0.657707 0.841715 O\n",
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"formula_full": "Nd4 Zr6 Mo18 O72",
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{
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"created_at": "2022-09-04T14:45:38.607387Z",
"structure_string": "Mg2 Ti2 Fe2 P6 O24\n1.0\n7.334917 -4.310679 0.000000\n7.334917 4.310679 0.000000\n4.801562 0.000000 7.023387\nMg Ti Fe P O\n2 2 2 6 24\ndirect\n0.002019 0.002019 0.002019 Mg\n0.502019 0.502019 0.502019 Mg\n0.855538 0.855538 0.855538 Ti\n0.355538 0.355538 0.355538 Ti\n0.644620 0.644620 0.644620 Fe\n0.144620 0.144620 0.144620 Fe\n0.953976 0.544620 0.249130 P\n0.544620 0.249130 0.953976 P\n0.249130 0.953976 0.544620 P\n0.749130 0.044620 0.453976 P\n0.453976 0.749130 0.044620 P\n0.044620 0.453976 0.749130 P\n0.889344 0.496632 0.680592 O\n0.680592 0.889344 0.496632 O\n0.946117 0.741706 0.087999 O\n0.496632 0.680592 0.889344 O\n0.996632 0.389344 0.180592 O\n0.758784 0.559957 0.408471 O\n0.741706 0.087999 0.946117 O\n0.559957 0.408471 0.758784 O\n0.814314 0.996207 0.619977 O\n0.408471 0.758784 0.559957 O\n0.908471 0.059957 0.258784 O\n0.619977 0.814314 0.996207 O\n0.389344 0.180592 0.996632 O\n0.087999 0.946117 0.741706 O\n0.587999 0.241706 0.446117 O\n0.180592 0.996632 0.389344 O\n0.446117 0.587999 0.241706 O\n0.258784 0.908471 0.059957 O\n0.241706 0.446117 0.587999 O\n0.996207 0.619977 0.814314 O\n0.496207 0.314314 0.119977 O\n0.059957 0.258784 0.908471 O\n0.314314 0.119977 0.496207 O\n0.119977 0.496207 0.314314 O\n",
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"formula_full": "Mg2 Ti2 Fe2 P6 O24",
"formula_reduced": "MgTiFe(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -288.29439331,
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"updated_at": "2021-11-28T01:37:03.283000Z",
"spacegroup": 161
},
{
"id": "mp-1014168",
"created_at": "2022-09-04T14:45:41.250883Z",
"structure_string": "Cs2 Pb2 Br6\n1.0\n-4.223557 4.223557 5.990673\n4.223557 -4.223557 5.990673\n4.223557 4.223557 -5.990673\nCs Pb Br\n2 2 6\ndirect\n0.750000 0.250000 0.500000 Cs\n0.250000 0.750000 0.500000 Cs\n0.000000 0.000000 0.000000 Pb\n0.500000 0.500000 0.000000 Pb\n0.250000 0.250000 0.000000 Br\n0.750000 0.750000 0.000000 Br\n0.719231 0.219231 0.938463 Br\n0.280769 0.780769 0.061537 Br\n0.219231 0.280769 0.500000 Br\n0.780769 0.719231 0.500000 Br\n",
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"elements": [
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],
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"volume": 427.4568932882932,
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"formula_full": "Cs2 Pb2 Br6",
"formula_reduced": "CsPbBr3",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:15.080000Z",
"spacegroup": 140
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{
"id": "mp-1204173",
"created_at": "2022-09-04T14:45:39.680019Z",
"structure_string": "Mn2 Bi4 I16 O16\n1.0\n7.674440 0.000000 -2.481562\n0.000000 13.600735 0.000000\n-2.537043 0.000000 12.335020\nMn Bi I O\n2 4 16 16\ndirect\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.318795 0.018576 0.586010 Bi\n0.681205 0.518576 0.913990 Bi\n0.681205 0.981424 0.413990 Bi\n0.318795 0.481424 0.086010 Bi\n0.994305 0.148927 0.429168 I\n0.005694 0.648927 0.070832 I\n0.005694 0.851073 0.570832 I\n0.994305 0.351073 0.929168 I\n0.579184 0.152467 0.553871 I\n0.420816 0.652467 0.946129 I\n0.420816 0.847533 0.446129 I\n0.579184 0.347533 0.053871 I\n0.110884 0.138715 0.764657 I\n0.889116 0.638715 0.735343 I\n0.889116 0.861285 0.235343 I\n0.110884 0.361285 0.264657 I\n0.566825 0.028104 0.882103 I\n0.433175 0.528104 0.617897 I\n0.433175 0.971896 0.117897 I\n0.566825 0.471896 0.382103 I\n0.982895 0.590313 0.637174 O\n0.017105 0.090313 0.862826 O\n0.017105 0.409687 0.362826 O\n0.982895 0.909687 0.137174 O\n0.230099 0.608913 0.516300 O\n0.769901 0.108913 0.983700 O\n0.769901 0.391087 0.483700 O\n0.230099 0.891087 0.016300 O\n0.269113 0.441541 0.640684 O\n0.730887 0.941541 0.859316 O\n0.730887 0.558459 0.359316 O\n0.269113 0.058459 0.140684 O\n0.373651 0.338086 0.372939 O\n0.626349 0.838086 0.127061 O\n0.626349 0.661914 0.627061 O\n0.373651 0.161914 0.872939 O\n",
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"volume": 1201.8771137497422,
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"formula_full": "Mn2 Bi4 I16 O16",
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"spacegroup": 14
},
{
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},
{
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"updated_at": "2021-11-28T01:37:18.336000Z",
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}
]
}