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{
"id": "mp-654359",
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"structure_string": "Ba4 Cu8 P8 O32\n1.0\n9.159058 0.030167 -1.900573\n-4.699582 7.656398 -2.727254\n0.002030 -0.007999 10.701574\nBa Cu P O\n4 8 8 32\ndirect\n0.759284 0.756362 0.002509 Ba\n0.240716 0.243638 0.997491 Ba\n0.735985 0.751179 0.513625 Ba\n0.264015 0.248821 0.486375 Ba\n0.099204 0.763243 0.292881 Cu\n0.029770 0.687022 0.801081 Cu\n0.363180 0.708781 0.688883 Cu\n0.484255 0.832263 0.195922 Cu\n0.900796 0.236757 0.707119 Cu\n0.970230 0.312978 0.198919 Cu\n0.515745 0.167737 0.804078 Cu\n0.636820 0.291219 0.311117 Cu\n0.213011 0.943757 0.134684 P\n0.288726 0.570047 0.867252 P\n0.195200 0.919777 0.628402 P\n0.297068 0.576700 0.359513 P\n0.804800 0.080223 0.371598 P\n0.702932 0.423300 0.640487 P\n0.711274 0.429953 0.132748 P\n0.786989 0.056243 0.865316 P\n0.272920 0.109491 0.743289 O\n0.637822 0.872302 0.818127 O\n0.865219 0.406111 0.657990 O\n0.262008 0.808620 0.149297 O\n0.747034 0.289276 0.161653 O\n0.642042 0.098837 0.342938 O\n0.357958 0.901163 0.657062 O\n0.896620 0.055422 0.770664 O\n0.103380 0.944578 0.229336 O\n0.737992 0.191380 0.850703 O\n0.908649 0.118783 0.018881 O\n0.784303 0.618387 0.747643 O\n0.134781 0.593889 0.342010 O\n0.043772 0.781350 0.641492 O\n0.091351 0.881217 0.981119 O\n0.862245 0.078341 0.517151 O\n0.623995 0.410039 0.491038 O\n0.215697 0.381613 0.252357 O\n0.559710 0.295656 0.667827 O\n0.440290 0.704344 0.332173 O\n0.956228 0.218650 0.358508 O\n0.137755 0.921659 0.482849 O\n0.350096 0.517054 0.745285 O\n0.376005 0.589961 0.508962 O\n0.252966 0.710724 0.838347 O\n0.866923 0.581347 0.134644 O\n0.649904 0.482946 0.254715 O\n0.133077 0.418653 0.865356 O\n0.562394 0.347732 0.989988 O\n0.727080 0.890509 0.256711 O\n0.437606 0.652268 0.010012 O\n0.362178 0.127698 0.181873 O\n",
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{
"id": "mp-766705",
"created_at": "2022-09-04T14:40:25.576588Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.392097 0.000000 0.000000\n0.000000 9.448920 0.000000\n0.000000 4.175714 8.791163\nLi Co P C O\n12 4 4 4 28\ndirect\n0.241351 0.107690 0.557341 Li\n0.258649 0.107690 0.057341 Li\n0.500665 0.281662 0.736335 Li\n0.999335 0.281662 0.236335 Li\n0.747145 0.355007 0.934533 Li\n0.752855 0.355007 0.434533 Li\n0.247145 0.644993 0.565467 Li\n0.252855 0.644993 0.065467 Li\n0.000665 0.718338 0.763665 Li\n0.499335 0.718338 0.263665 Li\n0.741351 0.892310 0.942659 Li\n0.758649 0.892310 0.442659 Li\n0.007733 0.265307 0.741180 Co\n0.492267 0.265307 0.241180 Co\n0.507733 0.734693 0.758820 Co\n0.992267 0.734693 0.258820 Co\n0.258433 0.408358 0.934031 P\n0.241567 0.408358 0.434031 P\n0.758433 0.591642 0.565969 P\n0.741567 0.591642 0.065969 P\n0.740336 0.043095 0.628648 C\n0.759664 0.043095 0.128648 C\n0.240336 0.956905 0.871352 C\n0.259664 0.956905 0.371352 C\n0.765049 0.066420 0.989409 O\n0.734951 0.066420 0.489409 O\n0.231608 0.102380 0.761809 O\n0.753858 0.157523 0.668183 O\n0.268392 0.102380 0.261809 O\n0.746142 0.157523 0.168183 O\n0.058528 0.316375 0.927035 O\n0.442413 0.305853 0.927444 O\n0.057587 0.305853 0.427444 O\n0.441472 0.316375 0.427035 O\n0.759226 0.423089 0.695136 O\n0.237451 0.418215 0.590781 O\n0.740774 0.423089 0.195136 O\n0.262549 0.418215 0.090781 O\n0.737451 0.581785 0.909219 O\n0.259226 0.576911 0.804864 O\n0.762549 0.581785 0.409219 O\n0.240774 0.576911 0.304864 O\n0.942413 0.694147 0.572556 O\n0.558528 0.683625 0.572965 O\n0.941472 0.683625 0.072965 O\n0.557587 0.694147 0.072556 O\n0.253858 0.842477 0.831817 O\n0.731608 0.897620 0.738191 O\n0.246142 0.842477 0.331817 O\n0.768392 0.897620 0.238191 O\n0.265049 0.933580 0.510591 O\n0.234951 0.933580 0.010591 O\n",
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{
"id": "mp-1217521",
"created_at": "2022-09-04T14:42:06.062522Z",
"structure_string": "V6 Bi12 O33\n1.0\n-0.008150 -5.815249 0.078102\n-0.081998 2.804731 7.586128\n-17.041897 -0.090395 0.195178\nV Bi O\n6 12 33\ndirect\n0.667755 0.998179 0.064472 V\n0.329109 0.000046 0.933016 V\n0.308237 0.992319 0.234258 V\n0.698909 0.014863 0.763545 V\n0.877050 0.025649 0.431210 V\n0.197004 0.030831 0.564081 V\n0.639188 0.686434 0.246980 Bi\n0.019141 0.646604 0.756183 Bi\n0.396078 0.352560 0.088273 Bi\n0.960163 0.331027 0.924554 Bi\n0.980796 0.361733 0.252535 Bi\n0.349719 0.319695 0.755379 Bi\n0.121727 0.683475 0.408995 Bi\n0.535445 0.663062 0.587973 Bi\n0.491626 0.375992 0.423685 Bi\n0.853560 0.337914 0.588714 Bi\n0.032888 0.665064 0.079812 Bi\n0.598286 0.647095 0.916772 Bi\n0.339155 0.991436 0.044396 O\n0.657126 0.007157 0.952402 O\n0.279881 0.518444 0.329992 O\n0.209647 0.485022 0.671847 O\n0.800642 0.209147 0.409605 O\n0.454779 0.233558 0.549234 O\n0.716179 0.800660 0.070854 O\n0.085058 0.810292 0.923957 O\n0.566055 0.000280 0.174118 O\n0.438721 0.007319 0.821828 O\n0.364369 0.916926 0.323238 O\n0.651622 0.090777 0.673394 O\n0.275133 0.198210 0.237474 O\n0.954334 0.177163 0.800591 O\n0.784189 0.851602 0.369519 O\n0.140590 0.054993 0.659353 O\n0.747016 0.478666 0.837399 O\n0.733787 0.494004 0.165414 O\n0.298045 0.528310 0.493296 O\n0.817965 0.537936 0.324526 O\n0.726395 0.493660 0.671376 O\n0.043468 0.834430 0.200661 O\n0.724392 0.805415 0.763509 O\n0.786348 0.548910 0.505037 O\n0.730253 0.481737 0.001742 O\n0.266038 0.515322 0.000428 O\n0.919156 0.184532 0.069788 O\n0.274212 0.195319 0.925529 O\n0.241717 0.521561 0.163616 O\n0.258074 0.508259 0.836637 O\n0.192486 0.088221 0.436168 O\n0.847315 0.959080 0.534284 O\n0.278172 0.847112 0.555350 O\n",
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{
"id": "mp-1211488",
"created_at": "2022-09-04T14:39:18.340171Z",
"structure_string": "K4 Yb4 Mo8 O32\n1.0\n5.115452 0.000000 0.000000\n0.000000 8.082372 0.000000\n0.000000 0.000000 18.838377\nK Yb Mo O\n4 4 8 32\ndirect\n0.000000 0.750000 0.770221 K\n0.000000 0.250000 0.229779 K\n0.500000 0.250000 0.729779 K\n0.500000 0.750000 0.270221 K\n0.000000 0.750000 0.006662 Yb\n0.000000 0.250000 0.993338 Yb\n0.500000 0.250000 0.493338 Yb\n0.500000 0.750000 0.506662 Yb\n0.013623 0.514412 0.398303 Mo\n0.986377 0.485588 0.601697 Mo\n0.486377 0.014412 0.101697 Mo\n0.986377 0.985588 0.398303 Mo\n0.513623 0.985588 0.898303 Mo\n0.013623 0.014412 0.601697 Mo\n0.513623 0.485588 0.101697 Mo\n0.486377 0.514412 0.898303 Mo\n0.112536 0.977601 0.311796 O\n0.887464 0.022399 0.688204 O\n0.387464 0.477601 0.188204 O\n0.887464 0.522399 0.311796 O\n0.612536 0.522399 0.811796 O\n0.112536 0.477601 0.688204 O\n0.612536 0.022399 0.188204 O\n0.387464 0.977601 0.811796 O\n0.274225 0.836933 0.100252 O\n0.725775 0.163067 0.899748 O\n0.225775 0.336933 0.399748 O\n0.725775 0.663067 0.100252 O\n0.774225 0.663067 0.600252 O\n0.274225 0.336933 0.899748 O\n0.774225 0.163067 0.399748 O\n0.225775 0.836933 0.600252 O\n0.253331 0.503178 0.034708 O\n0.746669 0.496822 0.965292 O\n0.246669 0.003178 0.465292 O\n0.746669 0.996822 0.034708 O\n0.753331 0.996822 0.534708 O\n0.253331 0.003178 0.965292 O\n0.753331 0.496822 0.465292 O\n0.246669 0.503178 0.534708 O\n0.235593 0.692824 0.407199 O\n0.764407 0.307176 0.592801 O\n0.264407 0.192824 0.092801 O\n0.764407 0.807176 0.407199 O\n0.735593 0.807176 0.907199 O\n0.235593 0.192824 0.592801 O\n0.735593 0.307176 0.092801 O\n0.264407 0.692824 0.907199 O\n",
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{
"id": "mp-1211482",
"created_at": "2022-09-04T14:39:41.522787Z",
"structure_string": "K4 Pu8 F36\n1.0\n6.947167 0.000000 0.000000\n0.000000 8.710164 0.000000\n0.000000 0.000000 11.525781\nK Pu F\n4 8 36\ndirect\n0.642688 0.035910 0.250000 K\n0.357312 0.964090 0.750000 K\n0.142688 0.464090 0.750000 K\n0.857312 0.535910 0.250000 K\n0.154159 0.173006 0.050569 Pu\n0.845841 0.826994 0.949431 Pu\n0.654159 0.326994 0.949431 Pu\n0.845841 0.826994 0.550569 Pu\n0.345841 0.673006 0.050569 Pu\n0.154159 0.173006 0.449431 Pu\n0.345841 0.673006 0.449431 Pu\n0.654159 0.326994 0.550569 Pu\n0.195591 0.434615 0.079950 F\n0.804409 0.565385 0.920050 F\n0.695591 0.065385 0.920050 F\n0.804409 0.565385 0.579950 F\n0.304409 0.934615 0.079950 F\n0.195591 0.434615 0.420050 F\n0.304409 0.934615 0.420050 F\n0.695591 0.065385 0.579950 F\n0.076163 0.005534 0.598818 F\n0.923837 0.994466 0.401182 F\n0.576163 0.494466 0.401182 F\n0.923837 0.994466 0.098818 F\n0.423837 0.505534 0.598818 F\n0.076163 0.005534 0.901182 F\n0.423837 0.505534 0.901182 F\n0.576163 0.494466 0.098818 F\n0.472945 0.210254 0.094530 F\n0.527055 0.789746 0.905470 F\n0.972945 0.289746 0.905470 F\n0.527055 0.789746 0.594530 F\n0.027055 0.710254 0.094530 F\n0.472945 0.210254 0.405470 F\n0.027055 0.710254 0.405470 F\n0.972945 0.289746 0.594530 F\n0.160613 0.177364 0.250000 F\n0.839387 0.822636 0.750000 F\n0.660613 0.322636 0.750000 F\n0.339387 0.677364 0.250000 F\n0.353256 0.215291 0.607118 F\n0.646744 0.784709 0.392882 F\n0.853256 0.284709 0.392882 F\n0.646744 0.784709 0.107118 F\n0.146744 0.715291 0.607118 F\n0.353256 0.215291 0.892882 F\n0.146744 0.715291 0.892882 F\n0.853256 0.284709 0.107118 F\n",
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{
"id": "mp-1180606",
"created_at": "2022-09-04T14:47:24.898070Z",
"structure_string": "Na4 Cu1 P6 H22 N6 O22\n1.0\n9.217653 0.000000 0.000000\n4.599957 8.197196 0.000000\n3.059524 2.571260 8.908260\nNa Cu P H N O\n4 1 6 22 6 22\ndirect\n0.944523 0.106905 0.112761 Na\n0.055477 0.893095 0.887239 Na\n0.337149 0.203765 0.400993 Na\n0.662851 0.796235 0.599007 Na\n0.000000 0.500000 0.500000 Cu\n0.924942 0.414462 0.262294 P\n0.075058 0.585538 0.737706 P\n0.560057 0.652948 0.240780 P\n0.439943 0.347052 0.759220 P\n0.184886 0.229582 0.786385 P\n0.815114 0.770418 0.213615 P\n0.679759 0.419882 0.432104 H\n0.320241 0.580118 0.567896 H\n0.527571 0.932172 0.182954 H\n0.472429 0.067828 0.817046 H\n0.968095 0.617329 0.037435 H\n0.031905 0.382671 0.962565 H\n0.701494 0.430577 0.667220 H\n0.298506 0.569423 0.332780 H\n0.767416 0.441533 0.790640 H\n0.232584 0.558467 0.209360 H\n0.239140 0.179741 0.173982 H\n0.760860 0.820259 0.826018 H\n0.389642 0.224584 0.075491 H\n0.610358 0.775416 0.924509 H\n0.600514 0.173398 0.536879 H\n0.399486 0.826602 0.463121 H\n0.723917 0.082132 0.416692 H\n0.276083 0.917868 0.583308 H\n0.618422 0.322811 0.995966 H\n0.381578 0.677189 0.004034 H\n0.650389 0.434675 0.059460 H\n0.349611 0.565325 0.940540 H\n0.716977 0.473715 0.321219 N\n0.283023 0.526285 0.678781 N\n0.619198 0.808426 0.207586 N\n0.380802 0.191574 0.792414 N\n0.936562 0.596013 0.152614 N\n0.063438 0.403987 0.847386 N\n0.008115 0.348515 0.400595 O\n0.991885 0.651485 0.599405 O\n0.003067 0.288474 0.170146 O\n0.996933 0.711526 0.829854 O\n0.400987 0.678506 0.356861 O\n0.599013 0.321494 0.643139 O\n0.552900 0.642330 0.090982 O\n0.447100 0.357670 0.909018 O\n0.141920 0.084302 0.890665 O\n0.858080 0.915698 0.109335 O\n0.164874 0.283760 0.621640 O\n0.835126 0.716240 0.378360 O\n0.748491 0.495529 0.685714 O\n0.251509 0.504471 0.314286 O\n0.357595 0.151287 0.173471 O\n0.642405 0.848713 0.826529 O\n0.612354 0.103950 0.476030 O\n0.387646 0.896050 0.523970 O\n0.706622 0.329899 0.026353 O\n0.293378 0.670101 0.973647 O\n0.992791 0.984986 0.447022 O\n0.007209 0.015014 0.552978 O\n",
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"formula_full": "Na4 Cu1 P6 H22 N6 O22",
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"id": "mp-851110",
"created_at": "2022-09-04T14:40:08.869148Z",
"structure_string": "Ba18 La10 I66\n1.0\n13.167730 0.000000 0.000000\n-4.263114 12.504154 0.000000\n-4.280608 -5.924850 24.088375\nBa La I\n18 10 66\ndirect\n0.922266 0.253663 0.928619 Ba\n0.320593 0.094357 0.965476 Ba\n0.473749 0.021172 0.194168 Ba\n0.865700 0.262360 0.338067 Ba\n0.249189 0.127987 0.376920 Ba\n0.678005 0.399123 0.542188 Ba\n0.077653 0.243980 0.566292 Ba\n0.759476 0.359370 0.121655 Ba\n0.138631 0.233005 0.159909 Ba\n0.861369 0.766995 0.840091 Ba\n0.240524 0.640630 0.878345 Ba\n0.922347 0.756020 0.433708 Ba\n0.321995 0.600877 0.457812 Ba\n0.750811 0.872013 0.623080 Ba\n0.134300 0.737640 0.661933 Ba\n0.526251 0.978828 0.805832 Ba\n0.679407 0.905643 0.034524 Ba\n0.077734 0.746337 0.071381 Ba\n0.380978 0.045477 0.585839 La\n0.180353 0.141546 0.765189 La\n0.855745 0.352150 0.733577 La\n0.625056 0.456251 0.925946 La\n0.463174 0.535730 0.686682 La\n0.536826 0.464270 0.313318 La\n0.374944 0.543749 0.074054 La\n0.144255 0.647850 0.266423 La\n0.819647 0.858454 0.234811 La\n0.619022 0.954523 0.414161 La\n0.771527 0.139556 0.784072 I\n0.949643 0.153593 0.675491 I\n0.620874 0.209170 0.919567 I\n0.741427 0.045775 0.194027 I\n0.161398 0.016053 0.637090 I\n0.061075 0.076407 0.873982 I\n0.654333 0.185243 0.627780 I\n0.444926 0.184904 0.739280 I\n0.810522 0.223574 0.475708 I\n0.582098 0.114754 0.338548 I\n0.478754 0.118854 0.474165 I\n0.157903 0.037688 0.487316 I\n0.356008 0.298378 0.879266 I\n0.886246 0.183955 0.060637 I\n0.820299 0.455598 0.855912 I\n0.552560 0.105808 0.072537 I\n0.946556 0.429818 0.627223 I\n0.242277 0.037691 0.093701 I\n0.397058 0.302533 0.589440 I\n0.980255 0.379188 0.225751 I\n0.352187 0.210341 0.263210 I\n0.656982 0.316324 0.240764 I\n0.034328 0.118894 0.274861 I\n0.251828 0.358964 0.711333 I\n0.705367 0.502254 0.693586 I\n0.075351 0.354506 0.822421 I\n0.751475 0.465077 0.405513 I\n0.567753 0.560648 0.821465 I\n0.450775 0.393969 0.424328 I\n0.797893 0.713576 0.969938 I\n0.471540 0.610381 0.964626 I\n0.124825 0.318317 0.437005 I\n0.147031 0.529614 0.983597 I\n0.852969 0.470386 0.016403 I\n0.875175 0.681683 0.562995 I\n0.528460 0.389619 0.035374 I\n0.202107 0.286424 0.030062 I\n0.549225 0.606031 0.575672 I\n0.432247 0.439352 0.178535 I\n0.248525 0.534923 0.594487 I\n0.924649 0.645494 0.177579 I\n0.294633 0.497746 0.306414 I\n0.748172 0.641036 0.288667 I\n0.965672 0.881106 0.725139 I\n0.343018 0.683676 0.759236 I\n0.647813 0.789659 0.736790 I\n0.019745 0.620812 0.774249 I\n0.602942 0.697467 0.410560 I\n0.757723 0.962309 0.906299 I\n0.053444 0.570182 0.372777 I\n0.447440 0.894192 0.927463 I\n0.179701 0.544402 0.144088 I\n0.113754 0.816045 0.939363 I\n0.643992 0.701622 0.120734 I\n0.842097 0.962312 0.512684 I\n0.521246 0.881146 0.525835 I\n0.417902 0.885246 0.661452 I\n0.189478 0.776426 0.524292 I\n0.555074 0.815096 0.260720 I\n0.345667 0.814757 0.372220 I\n0.938925 0.923593 0.126018 I\n0.838602 0.983947 0.362910 I\n0.258573 0.954225 0.805973 I\n0.379126 0.790830 0.080433 I\n0.050357 0.846407 0.324509 I\n0.228473 0.860444 0.215928 I\n",
"nsites": 94,
"nelements": 3,
"elements": [
"Ba",
"La",
"I"
],
"chemical_system": "Ba-I-La",
"density": 5.123165654213792,
"density_atomic": 0.02370036985468648,
"volume": 3966.1828307465235,
"volume_molar": 25.409480092181724,
"formula_full": "Ba18 La10 I66",
"formula_reduced": "Ba9La5I33",
"formula_anonymous": "A5B9C33",
"energy": -365.45434207,
"energy_per_atom": -3.887812149680851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.44034207,
"band_gap": 2.0466,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004066,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.135000Z",
"spacegroup": 2
}
]
}