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{
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{
"id": "mp-1087231",
"created_at": "2022-09-04T14:47:58.856670Z",
"structure_string": "Yb2 Ge6 Pd1\n1.0\n1.973608 -11.305078 0.000000\n1.973608 11.305078 0.000000\n0.000000 0.000000 4.214711\nYb Ge Pd\n2 6 1\ndirect\n0.003281 0.996719 0.000000 Yb\n0.339790 0.660210 0.000000 Yb\n0.721161 0.278839 0.000000 Ge\n0.611085 0.388915 0.000000 Ge\n0.460423 0.539577 0.500000 Ge\n0.894040 0.105960 0.500000 Ge\n0.105989 0.894011 0.500000 Ge\n0.216850 0.783150 0.500000 Ge\n0.785382 0.214618 0.500000 Pd\n",
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"Ge",
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],
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},
{
"id": "mp-11536",
"created_at": "2022-09-04T14:47:58.857249Z",
"structure_string": "Np1 Rh3\n1.0\n4.008841 0.000000 0.000000\n0.000000 4.008841 0.000000\n0.000000 0.000000 4.008841\nNp Rh\n1 3\ndirect\n0.000000 0.000000 0.000000 Np\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.500000 Rh\n0.500000 0.500000 0.000000 Rh\n",
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},
{
"id": "mp-1228185",
"created_at": "2022-09-04T14:47:58.860181Z",
"structure_string": "Ga8 As16 H102 C32 S36 O3\n1.0\n10.222926 0.000404 0.005931\n0.000512 12.891513 0.002519\n0.013752 0.004492 23.888911\nGa As H C S O\n8 16 102 32 36 3\ndirect\n0.000809 0.539197 0.601984 Ga\n0.499078 0.460828 0.102101 Ga\n0.500644 0.960883 0.398036 Ga\n0.998705 0.038800 0.897426 Ga\n0.223673 0.736654 0.644463 Ga\n0.276617 0.264613 0.144690 Ga\n0.723457 0.764790 0.355439 Ga\n0.777089 0.234892 0.855294 Ga\n0.079917 0.573548 0.746270 As\n0.420453 0.426631 0.246475 As\n0.579557 0.926701 0.253633 As\n0.921089 0.073118 0.753547 As\n0.435397 0.934498 0.693277 As\n0.063885 0.064606 0.194007 As\n0.936136 0.564622 0.305996 As\n0.563678 0.434516 0.805758 As\n0.785799 0.347675 0.551040 As\n0.714309 0.652363 0.051151 As\n0.285753 0.152357 0.448984 As\n0.213838 0.847800 0.949151 As\n0.282525 0.594512 0.520892 As\n0.217609 0.405647 0.020681 As\n0.782325 0.905731 0.479402 As\n0.718008 0.094408 0.979466 As\n0.700439 0.396188 0.455251 H\n0.799747 0.603893 0.955154 H\n0.200446 0.103797 0.544819 H\n0.299711 0.896151 0.044831 H\n0.596475 0.077852 0.677565 H\n0.903138 0.921605 0.177600 H\n0.096892 0.421613 0.322442 H\n0.403003 0.578614 0.822228 H\n0.133174 0.559903 0.847628 H\n0.366619 0.440150 0.347712 H\n0.633429 0.940160 0.152344 H\n0.866312 0.059766 0.652444 H\n0.850533 0.609822 0.775288 H\n0.649813 0.389673 0.275459 H\n0.350214 0.889726 0.224561 H\n0.150100 0.110606 0.724386 H\n0.117390 0.730986 0.495794 H\n0.382594 0.268921 0.995728 H\n0.617386 0.768946 0.504296 H\n0.882586 0.231186 0.004288 H\n0.198314 0.448843 0.810028 H\n0.301477 0.551264 0.310147 H\n0.698490 0.051263 0.189862 H\n0.801378 0.948660 0.690233 H\n0.490196 0.007437 0.787889 H\n0.010308 0.991740 0.288634 H\n0.989711 0.491727 0.211385 H\n0.510206 0.508256 0.711334 H\n0.537767 0.347664 0.556269 H\n0.962283 0.652366 0.056197 H\n0.037746 0.152349 0.443799 H\n0.462364 0.847907 0.943539 H\n0.958182 0.714324 0.795874 H\n0.541711 0.285876 0.295935 H\n0.458335 0.785957 0.204110 H\n0.041858 0.214362 0.703956 H\n0.436960 0.117975 0.654358 H\n0.062954 0.881939 0.154353 H\n0.937066 0.381930 0.345691 H\n0.563126 0.616834 0.845402 H\n0.162418 0.656063 0.434997 H\n0.337763 0.343708 0.934871 H\n0.662013 0.843600 0.565198 H\n0.837686 0.156440 0.065185 H\n0.488713 0.595886 0.464153 H\n0.011441 0.404024 0.964197 H\n0.988599 0.904089 0.535832 H\n0.511354 0.095990 0.035897 H\n0.533576 0.030590 0.611774 H\n0.966638 0.969881 0.112023 H\n0.033376 0.469822 0.388002 H\n0.466265 0.530102 0.887874 H\n0.903257 0.704658 0.723960 H\n0.596611 0.295446 0.223942 H\n0.403414 0.795477 0.276092 H\n0.096490 0.204668 0.775933 H\n0.329752 0.049080 0.766970 H\n0.170739 0.950488 0.267247 H\n0.829282 0.450437 0.232781 H\n0.670543 0.549474 0.732681 H\n0.472944 0.476018 0.502500 H\n0.027074 0.523923 0.002523 H\n0.972952 0.023990 0.497481 H\n0.527217 0.976232 0.997547 H\n0.762302 0.265373 0.455785 H\n0.738504 0.734988 0.956006 H\n0.262235 0.234651 0.544231 H\n0.237884 0.765241 0.044329 H\n0.605708 0.294457 0.619249 H\n0.894192 0.705487 0.119220 H\n0.105965 0.205470 0.380782 H\n0.391880 0.794571 0.880638 H\n0.272413 0.753949 0.461464 H\n0.227587 0.245990 0.961480 H\n0.772386 0.746047 0.538555 H\n0.727498 0.254191 0.038631 H\n0.873760 0.373673 0.453605 H\n0.626383 0.626476 0.953910 H\n0.373726 0.126346 0.546329 H\n0.126442 0.873589 0.046521 H\n0.604281 0.219154 0.555560 H\n0.895740 0.780908 0.055505 H\n0.104224 0.280852 0.444477 H\n0.395818 0.719271 0.944432 H\n0.352998 0.919426 0.792643 H\n0.146815 0.080186 0.293035 H\n0.853202 0.580185 0.206997 H\n0.646908 0.419954 0.706707 H\n0.379719 0.495292 0.439902 H\n0.120213 0.504775 0.939796 H\n0.879790 0.004785 0.560214 H\n0.620002 0.995218 0.060280 H\n0.025910 0.455718 0.826291 H\n0.473970 0.544335 0.326361 H\n0.526027 0.044325 0.173645 H\n0.973804 0.955565 0.673574 H\n0.360492 0.306388 0.706697 H\n0.138782 0.693706 0.206722 H\n0.860948 0.193542 0.293232 H\n0.274921 0.343997 0.656958 H\n0.224967 0.656056 0.157091 H\n0.775109 0.156161 0.343047 H\n0.397232 0.983209 0.769080 C\n0.103035 0.016144 0.269597 C\n0.896978 0.516092 0.230428 C\n0.602894 0.483788 0.730284 C\n0.113949 0.500344 0.815814 C\n0.385869 0.499827 0.315923 C\n0.614127 0.999814 0.184111 C\n0.885720 0.000058 0.684185 C\n0.779859 0.345432 0.469329 C\n0.720500 0.654778 0.969325 C\n0.279836 0.154591 0.530678 C\n0.220355 0.845324 0.030804 C\n0.198256 0.695985 0.472515 C\n0.301806 0.303890 0.972462 C\n0.698101 0.803934 0.527586 C\n0.801757 0.196280 0.027633 C\n0.422243 0.533178 0.476605 C\n0.077775 0.466823 0.976561 C\n0.922229 0.966878 0.523447 C\n0.577839 0.033248 0.023529 C\n0.929411 0.661845 0.761894 C\n0.570621 0.338260 0.261900 C\n0.429432 0.838323 0.238131 C\n0.070728 0.161935 0.737941 C\n0.613580 0.296983 0.573628 C\n0.886467 0.703061 0.073595 C\n0.113607 0.203022 0.426408 C\n0.386431 0.797121 0.926360 C\n0.508657 0.054543 0.654470 C\n0.991134 0.945276 0.154648 C\n0.008879 0.445258 0.345382 C\n0.490583 0.554198 0.845127 C\n0.942163 0.260251 0.584319 S\n0.557582 0.739958 0.083975 S\n0.442204 0.239680 0.415510 S\n0.059118 0.758960 0.915838 S\n0.034304 0.450128 0.686016 S\n0.465232 0.549976 0.185896 S\n0.534718 0.050051 0.314078 S\n0.966349 0.950061 0.813821 S\n0.243094 0.913952 0.650124 S\n0.254362 0.087280 0.149876 S\n0.745647 0.587377 0.350030 S\n0.753591 0.412738 0.850140 S\n0.150656 0.463537 0.540075 S\n0.349473 0.536374 0.039972 S\n0.650679 0.036443 0.459825 S\n0.849801 0.963891 0.960315 S\n0.787402 0.514957 0.574417 S\n0.712511 0.485020 0.074180 S\n0.287272 0.985033 0.425631 S\n0.212247 0.014816 0.925715 S\n0.558872 0.803691 0.692155 S\n0.936330 0.193842 0.194212 S\n0.063948 0.693696 0.305551 S\n0.435050 0.306350 0.805965 S\n0.258839 0.663982 0.732738 S\n0.241481 0.336355 0.232900 S\n0.758497 0.836261 0.267061 S\n0.742141 0.163928 0.767185 S\n0.019623 0.713061 0.610561 S\n0.480439 0.286846 0.110331 S\n0.519434 0.786877 0.389498 S\n0.980502 0.213157 0.889826 S\n0.390161 0.666709 0.590051 S\n0.110222 0.334203 0.090088 S\n0.889780 0.834206 0.409986 S\n0.610509 0.165879 0.910167 S\n0.341621 0.292889 0.667134 O\n0.158495 0.707452 0.167217 O\n0.841352 0.207589 0.332698 O\n",
"nsites": 197,
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"elements": [
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"H",
"C",
"S",
"O"
],
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"density": 1.8175719110411135,
"density_atomic": 0.06257356913075189,
"volume": 3148.2941238073636,
"volume_molar": 9.624096633222747,
"formula_full": "Ga8 As16 H102 C32 S36 O3",
"formula_reduced": "Ga8As16H102C32(S12O)3",
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"energy": -966.6830862,
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"updated_at": "2021-11-28T01:38:20.385000Z",
"spacegroup": 1
},
{
"id": "mp-505404",
"created_at": "2022-09-04T14:47:58.865568Z",
"structure_string": "Mn2 Cu3 H24 O12 F12\n1.0\n7.539266 0.000000 0.000000\n0.497188 7.638175 0.000000\n0.287944 0.007682 8.256456\nMn Cu H O F\n2 3 24 12 12\ndirect\n0.500000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.014414 0.213512 0.760029 H\n0.985586 0.786488 0.239971 H\n0.208414 0.112413 0.780286 H\n0.791586 0.887587 0.219714 H\n0.020891 0.226007 0.227796 H\n0.979109 0.773993 0.772204 H\n0.147350 0.271918 0.075840 H\n0.852650 0.728082 0.924160 H\n0.819374 0.119495 0.482895 H\n0.180626 0.880505 0.517105 H\n0.835062 0.930330 0.560985 H\n0.164938 0.069670 0.439015 H\n0.447695 0.240804 0.298144 H\n0.552305 0.759196 0.701856 H\n0.390207 0.322875 0.473382 H\n0.609793 0.677125 0.526618 H\n0.739819 0.503681 0.209916 H\n0.260181 0.496319 0.790084 H\n0.830331 0.384280 0.070382 H\n0.169669 0.615720 0.929618 H\n0.528725 0.284662 0.774176 H\n0.471275 0.715338 0.225824 H\n0.702336 0.399658 0.754600 H\n0.297664 0.600342 0.245400 H\n0.075751 0.099614 0.788412 O\n0.924249 0.900386 0.211588 O\n0.027475 0.233921 0.103735 O\n0.972525 0.766079 0.896265 O\n0.752092 0.035803 0.548308 O\n0.247908 0.964197 0.451692 O\n0.478175 0.241468 0.415078 O\n0.521825 0.758532 0.584922 O\n0.744980 0.486700 0.090683 O\n0.255020 0.513300 0.909317 O\n0.573276 0.404681 0.786243 O\n0.426724 0.595319 0.213757 O\n0.717418 0.098496 0.970251 F\n0.282582 0.901504 0.029749 F\n0.416212 0.112398 0.776212 F\n0.583788 0.887602 0.223788 F\n0.403627 0.216167 0.108367 F\n0.596373 0.783833 0.891633 F\n0.908464 0.412006 0.701536 F\n0.091536 0.587994 0.298464 F\n0.007539 0.234330 0.407826 F\n0.992461 0.765670 0.592174 F\n0.230401 0.453774 0.578052 F\n0.769599 0.546226 0.421948 F\n",
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"density": 2.600790965235196,
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"volume": 475.45819962704905,
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"formula_full": "Mn2 Cu3 H24 O12 F12",
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},
{
"id": "mp-1193860",
"created_at": "2022-09-04T14:47:58.866998Z",
"structure_string": "Cs2 In2 Se4 O20\n1.0\n-2.055335 7.206818 0.000000\n4.826792 -0.112330 7.160869\n4.826792 -0.112330 -7.160869\nCs In Se O\n2 2 4 20\ndirect\n0.750000 0.386105 0.613895 Cs\n0.250000 0.613895 0.386105 Cs\n0.750000 0.823802 0.176198 In\n0.250000 0.176198 0.823802 In\n0.820015 0.898767 0.617978 Se\n0.679985 0.382022 0.101233 Se\n0.179985 0.101233 0.382022 Se\n0.320015 0.617978 0.898767 Se\n0.678066 0.862027 0.426973 O\n0.821934 0.573027 0.137973 O\n0.321934 0.137973 0.573027 O\n0.178066 0.426973 0.862027 O\n0.951293 0.104701 0.701303 O\n0.548707 0.298697 0.895299 O\n0.048707 0.895299 0.298697 O\n0.451293 0.701303 0.104701 O\n0.961117 0.764879 0.591682 O\n0.538883 0.408318 0.235121 O\n0.038883 0.235121 0.408318 O\n0.461117 0.591682 0.764879 O\n0.674888 0.877785 0.740458 O\n0.825112 0.259542 0.122215 O\n0.325112 0.122215 0.259542 O\n0.174888 0.740458 0.877785 O\n0.736318 0.095199 0.256362 O\n0.763682 0.743638 0.904801 O\n0.263682 0.904801 0.743638 O\n0.236318 0.256362 0.095199 O\n",
"nsites": 28,
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"O"
],
"chemical_system": "Cs-In-O-Se",
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"volume": 494.88673552044645,
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"formula_full": "Cs2 In2 Se4 O20",
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"formula_anonymous": "ABC2D10",
"energy": -149.32514729000002,
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"spacegroup": 15
},
{
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