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{
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"structure_string": "Sr2 Zr1 Co1 O6\n1.0\n0.000000 3.972259 3.972259\n3.972259 0.000000 3.972259\n3.972259 3.972259 0.000000\nSr Zr Co O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Co\n0.763557 0.763557 0.236443 O\n0.236443 0.236443 0.763557 O\n0.763557 0.236443 0.763557 O\n0.236443 0.763557 0.236443 O\n0.763557 0.236443 0.236443 O\n0.236443 0.763557 0.763557 O\n",
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{
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{
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"structure_string": "Sr2 Zn2 P4 H4 O16\n1.0\n7.302999 0.000000 0.000000\n-1.447043 7.762912 0.000000\n-2.369758 -1.495176 7.426514\nSr Zn P H O\n2 2 4 4 16\ndirect\n0.597272 0.020054 0.278428 Sr\n0.402728 0.979946 0.721572 Sr\n0.591851 0.523622 0.280523 Zn\n0.408149 0.476378 0.719477 Zn\n0.258480 0.218086 0.340445 P\n0.741520 0.781914 0.659555 P\n0.272104 0.675818 0.020860 P\n0.727896 0.324182 0.979140 P\n0.088966 0.174554 0.187390 H\n0.911034 0.825446 0.812610 H\n0.087449 0.648151 0.045304 H\n0.912551 0.351849 0.954696 H\n0.426778 0.689407 0.209883 O\n0.573222 0.310593 0.790117 O\n0.263501 0.517196 0.882611 O\n0.736499 0.482804 0.117389 O\n0.224975 0.359686 0.475054 O\n0.775025 0.640314 0.524946 O\n0.437597 0.289642 0.280500 O\n0.562403 0.710358 0.719500 O\n0.293451 0.048058 0.408578 O\n0.706549 0.951942 0.591422 O\n0.683782 0.143281 0.032039 O\n0.316218 0.856719 0.967961 O\n0.887016 0.857717 0.212645 O\n0.112984 0.142283 0.787355 O\n0.908661 0.281721 0.530159 O\n0.091339 0.718279 0.469841 O\n",
"nsites": 28,
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"elements": [
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"formula_full": "Sr2 Zn2 P4 H4 O16",
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"spacegroup": 2
},
{
"id": "mp-1120764",
"created_at": "2022-09-04T14:42:51.988214Z",
"structure_string": "Na2 Ti6 F14\n1.0\n3.641503 6.295617 0.000000\n-3.641503 6.295617 0.000000\n0.000000 4.601758 6.159090\nNa Ti F\n2 6 14\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.000000 Ti\n0.500000 0.000000 0.500000 Ti\n0.863183 0.136817 0.250000 F\n0.136817 0.863183 0.750000 F\n0.357376 0.339330 0.424697 F\n0.660670 0.642624 0.075303 F\n0.642624 0.660670 0.575303 F\n0.339330 0.357376 0.924697 F\n0.373069 0.957090 0.828748 F\n0.042910 0.626931 0.671252 F\n0.144829 0.688522 0.179431 F\n0.311478 0.855171 0.320569 F\n0.855171 0.311478 0.820569 F\n0.688522 0.144829 0.679431 F\n0.957090 0.373069 0.328748 F\n0.626931 0.042910 0.171252 F\n",
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"density": 3.523106731294509,
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"formula_full": "Na2 Ti6 F14",
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{
"id": "mp-753463",
"created_at": "2022-09-04T14:42:52.214473Z",
"structure_string": "Li2 V4 O4 F6\n1.0\n1.979478 4.988914 0.000000\n-1.979478 4.988914 0.000000\n0.000000 0.026745 10.147156\nLi V O F\n2 4 4 6\ndirect\n0.868584 0.868584 0.054083 Li\n0.131416 0.131416 0.945917 Li\n0.862120 0.862120 0.445660 V\n0.810895 0.810895 0.744459 V\n0.189105 0.189105 0.255541 V\n0.137880 0.137880 0.554340 V\n0.958080 0.958080 0.619633 O\n0.305943 0.305943 0.421926 O\n0.694057 0.694057 0.578074 O\n0.041920 0.041920 0.380367 O\n0.950856 0.950856 0.880093 F\n0.308139 0.308139 0.096415 F\n0.737661 0.737661 0.260636 F\n0.262339 0.262339 0.739364 F\n0.691861 0.691861 0.903585 F\n0.049144 0.049144 0.119907 F\n",
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"elements": [
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"chemical_system": "F-Li-O-V",
"density": 3.2780373014350137,
"density_atomic": 0.0798341954507026,
"volume": 200.41537225586444,
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"formula_full": "Li2 V4 O4 F6",
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"spacegroup": 12
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{
"id": "mp-1519508",
"created_at": "2022-09-04T14:42:48.580276Z",
"structure_string": "Sr1 Dy1 Cr4 O12\n1.0\n0.000000 3.781051 3.783130\n0.000000 -3.781051 3.783130\n7.428855 0.000000 0.000000\nSr Dy Cr O\n1 1 4 12\ndirect\n0.983089 0.983089 0.500000 Sr\n0.528620 0.528620 -0.000000 Dy\n0.505573 0.012566 0.751237 Cr\n0.505573 0.012566 0.248763 Cr\n0.012566 0.505573 0.248763 Cr\n0.012566 0.505573 0.751237 Cr\n0.773527 0.217660 0.756995 O\n0.217660 0.773527 0.756995 O\n0.217660 0.773527 0.243005 O\n0.773527 0.217660 0.243005 O\n0.708364 0.708364 0.725274 O\n0.290163 0.290163 0.798692 O\n0.290163 0.290163 0.201308 O\n0.708364 0.708364 0.274726 O\n0.519585 0.948177 -0.000000 O\n0.466552 0.035672 0.500000 O\n0.948177 0.519585 -0.000000 O\n0.035672 0.466552 0.500000 O\n",
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"formula_full": "Sr1 Dy1 Cr4 O12",
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"spacegroup": 38
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{
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"created_at": "2022-09-04T14:42:48.795227Z",
"structure_string": "Cr6 Pt2\n1.0\n4.677137 0.000000 0.000000\n0.000000 4.677137 0.000000\n0.000000 0.000000 4.677137\nCr Pt\n6 2\ndirect\n0.250000 0.000000 0.500000 Cr\n0.750000 0.000000 0.500000 Cr\n0.000000 0.500000 0.250000 Cr\n0.000000 0.500000 0.750000 Cr\n0.500000 0.750000 0.000000 Cr\n0.500000 0.250000 0.000000 Cr\n0.000000 0.000000 0.000000 Pt\n0.500000 0.500000 0.500000 Pt\n",
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"elements": [
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"formula_full": "Cr6 Pt2",
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{
"id": "mp-1574878",
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"structure_string": "Na10 Li2 Co4 P4 C4 O28\n1.0\n0.216727 5.196159 6.743773\n-0.216073 -5.199244 6.745890\n8.835480 0.022434 0.000355\nNa Li Co P C O\n10 2 4 4 4 28\ndirect\n0.487751 0.261987 0.914371 Na\n0.986537 0.763832 0.915700 Na\n0.132843 0.874665 0.264833 Na\n0.633842 0.374675 0.265458 Na\n0.375463 0.115436 0.266137 Na\n0.875545 0.615981 0.264704 Na\n0.861916 0.130278 0.728338 Na\n0.366611 0.626110 0.730137 Na\n0.619738 0.887925 0.728385 Na\n0.123713 0.383339 0.730553 Na\n0.512933 0.737695 0.105999 Li\n0.013045 0.236206 0.105478 Li\n0.263593 0.486357 0.343175 Co\n0.763041 0.987653 0.344302 Co\n0.229578 0.013121 0.646422 Co\n0.736980 0.520204 0.646056 Co\n0.484887 0.764450 0.410535 P\n0.985643 0.265100 0.410475 P\n0.511890 0.238148 0.582509 P\n0.012936 0.736801 0.583300 P\n0.731549 0.018846 0.059409 C\n0.230663 0.519401 0.058940 C\n0.273184 0.976801 0.948863 C\n0.772842 0.477145 0.949506 C\n0.320629 0.928825 0.081946 O\n0.821564 0.428383 0.082075 O\n0.845848 0.907179 0.117331 O\n0.344192 0.405862 0.115158 O\n0.630513 0.117875 0.153986 O\n0.131480 0.618771 0.154787 O\n0.445417 0.304361 0.429270 O\n0.945257 0.804286 0.431199 O\n0.336958 0.913377 0.444519 O\n0.836137 0.412623 0.443880 O\n0.662097 0.089070 0.550430 O\n0.162092 0.587857 0.551456 O\n0.552645 0.696422 0.563141 O\n0.053510 0.198022 0.563329 O\n0.353746 0.899373 0.828728 O\n0.849180 0.396802 0.828757 O\n0.148890 0.099037 0.931093 O\n0.651196 0.602181 0.932968 O\n0.718334 0.031557 0.914989 O\n0.215961 0.533881 0.914810 O\n0.431070 0.635965 0.309115 O\n0.932889 0.135315 0.309851 O\n0.614080 0.818093 0.309738 O\n0.113982 0.319167 0.309002 O\n0.381226 0.183293 0.680149 O\n0.882068 0.683076 0.682380 O\n0.565961 0.369196 0.680219 O\n0.066356 0.867991 0.682106 O\n",
"nsites": 52,
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"elements": [
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"density": 2.94728017045546,
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"formula_full": "Na10 Li2 Co4 P4 C4 O28",
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"energy": -355.76400101,
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{
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"structure_string": "Ho4 Co14\n1.0\n-2.462169 -4.264602 0.000000\n-4.924338 0.000000 0.000000\n-2.462169 -1.421534 -11.980849\nHo Co\n4 14\ndirect\n0.947450 0.947450 0.157651 Ho\n0.052550 0.052550 0.842349 Ho\n0.851450 0.851450 0.445651 Ho\n0.148550 0.148550 0.554349 Ho\n0.500000 0.500000 0.500000 Co\n0.721557 0.721557 0.835329 Co\n0.278443 0.278443 0.164671 Co\n0.611397 0.611397 0.165809 Co\n0.388603 0.388603 0.834191 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.000000 Co\n0.500000 0.500000 0.000000 Co\n0.390325 0.390325 0.328456 Co\n0.890893 0.390325 0.328456 Co\n0.390325 0.890893 0.328456 Co\n0.609675 0.609675 0.671544 Co\n0.109107 0.609675 0.671544 Co\n0.609675 0.109107 0.671544 Co\n",
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"elements": [
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{
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"created_at": "2022-09-04T14:42:53.483082Z",
"structure_string": "Ba4 Tm8 Ni4 O20\n1.0\n5.675707 0.000000 0.000000\n0.000000 7.010122 0.000000\n0.000000 0.000000 12.244736\nBa Tm Ni O\n4 8 4 20\ndirect\n0.250000 0.924647 0.902053 Ba\n0.750000 0.075353 0.097947 Ba\n0.750000 0.424647 0.597947 Ba\n0.250000 0.575353 0.402053 Ba\n0.250000 0.119432 0.291505 Tm\n0.750000 0.880568 0.708495 Tm\n0.750000 0.619432 0.208495 Tm\n0.250000 0.380568 0.791505 Tm\n0.250000 0.398388 0.073770 Tm\n0.750000 0.601612 0.926230 Tm\n0.750000 0.898388 0.426230 Tm\n0.250000 0.101612 0.573770 Tm\n0.250000 0.697387 0.655750 Ni\n0.750000 0.302613 0.344250 Ni\n0.750000 0.197387 0.844250 Ni\n0.250000 0.802613 0.155750 Ni\n0.997825 0.164879 0.434210 O\n0.497825 0.835121 0.565790 O\n0.002175 0.664879 0.065790 O\n0.502175 0.335121 0.934210 O\n0.002175 0.835121 0.565790 O\n0.502175 0.164879 0.434210 O\n0.997825 0.335121 0.934210 O\n0.497825 0.664879 0.065790 O\n0.499594 0.361498 0.225278 O\n0.999594 0.638502 0.774722 O\n0.500406 0.861498 0.274722 O\n0.000406 0.138502 0.725278 O\n0.500406 0.638502 0.774722 O\n0.000406 0.361498 0.225278 O\n0.499594 0.138502 0.725278 O\n0.999594 0.861498 0.274722 O\n0.250000 0.075497 0.103582 O\n0.750000 0.924503 0.896418 O\n0.750000 0.575497 0.396418 O\n0.250000 0.424503 0.603582 O\n",
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"elements": [
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{
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{
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"formula_full": "Rb8 C8 N16",
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}