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{
"id": "mp-27280",
"created_at": "2022-09-04T14:47:08.992565Z",
"structure_string": "Na4 Mn2 Cl8\n1.0\n3.878506 0.000000 0.000000\n0.000000 6.966578 0.000000\n0.000000 0.000000 12.049356\nNa Mn Cl\n4 2 8\ndirect\n0.500000 0.083272 0.681269 Na\n0.500000 0.916728 0.318731 Na\n0.500000 0.416728 0.181269 Na\n0.500000 0.583272 0.818731 Na\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.737596 0.543956 Cl\n0.500000 0.262404 0.456044 Cl\n0.000000 0.122460 0.195042 Cl\n0.000000 0.877540 0.804958 Cl\n0.000000 0.622460 0.304958 Cl\n0.000000 0.377540 0.695042 Cl\n0.500000 0.237596 0.956044 Cl\n0.500000 0.762404 0.043956 Cl\n",
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{
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"structure_string": "Pu2 O4\n1.0\n5.079813 0.000000 0.000000\n0.000000 5.079813 0.000000\n0.000000 0.000000 3.545839\nPu O\n2 4\ndirect\n0.500000 0.500000 0.000000 Pu\n0.000000 0.000000 0.500000 Pu\n0.810694 0.810694 0.000000 O\n0.189306 0.189306 0.000000 O\n0.689306 0.310694 0.500000 O\n0.310694 0.689306 0.500000 O\n",
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{
"id": "mp-1196207",
"created_at": "2022-09-04T14:47:08.990314Z",
"structure_string": "Cr8 Bi12 O44\n1.0\n5.640431 0.000000 -0.273168\n0.000000 12.379692 0.000000\n0.037927 0.000000 14.188699\nCr Bi O\n8 12 44\ndirect\n0.837122 0.122815 0.392338 Cr\n0.662878 0.622815 0.607662 Cr\n0.162878 0.877185 0.607662 Cr\n0.337122 0.377185 0.392338 Cr\n0.663850 0.408201 0.827656 Cr\n0.836150 0.908201 0.172344 Cr\n0.336150 0.591799 0.172344 Cr\n0.163850 0.091799 0.827656 Cr\n0.668657 0.123788 0.001895 Bi\n0.831343 0.623788 0.998105 Bi\n0.331343 0.876212 0.998105 Bi\n0.168657 0.376212 0.001895 Bi\n0.756518 0.856877 0.816347 Bi\n0.743482 0.356877 0.183653 Bi\n0.243482 0.143123 0.183653 Bi\n0.256518 0.643123 0.816347 Bi\n0.831251 0.351954 0.575335 Bi\n0.668749 0.851954 0.424665 Bi\n0.168749 0.648046 0.424665 Bi\n0.331251 0.148046 0.575335 Bi\n0.406672 0.359882 0.797222 O\n0.093328 0.859882 0.202778 O\n0.593328 0.640118 0.202778 O\n0.906672 0.140118 0.797222 O\n0.617654 0.958190 0.928926 O\n0.882346 0.458190 0.071074 O\n0.382346 0.041810 0.071074 O\n0.117654 0.541810 0.928926 O\n0.315765 0.312919 0.288720 O\n0.184235 0.812919 0.711280 O\n0.684235 0.687081 0.711280 O\n0.815765 0.187081 0.288720 O\n0.513173 0.243757 0.107981 O\n0.986827 0.743757 0.892019 O\n0.486827 0.756243 0.892019 O\n0.013173 0.256243 0.107981 O\n0.076078 0.426126 0.423980 O\n0.423922 0.926126 0.576020 O\n0.923922 0.573874 0.576020 O\n0.576078 0.073874 0.423980 O\n0.167086 0.582172 0.265398 O\n0.332914 0.082172 0.734602 O\n0.832914 0.417828 0.734602 O\n0.667086 0.917828 0.265398 O\n0.476570 0.522082 0.612611 O\n0.023430 0.022082 0.387389 O\n0.523430 0.477918 0.387389 O\n0.976570 0.977918 0.612611 O\n0.845527 0.716175 0.362893 O\n0.654473 0.216174 0.637107 O\n0.154473 0.283826 0.637107 O\n0.345527 0.783825 0.362893 O\n0.543784 0.708029 0.523506 O\n0.956216 0.208029 0.476494 O\n0.456216 0.291971 0.476494 O\n0.043784 0.791971 0.523506 O\n0.893679 0.035077 0.125245 O\n0.606321 0.535077 0.874755 O\n0.106321 0.964923 0.874755 O\n0.393679 0.464923 0.125245 O\n0.294839 0.169230 0.912447 O\n0.205161 0.669230 0.087553 O\n0.705161 0.830770 0.087553 O\n0.794839 0.330770 0.912447 O\n",
"nsites": 64,
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"volume": 990.8796855268773,
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"formula_full": "Cr8 Bi12 O44",
"formula_reduced": "Cr2Bi3O11",
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"energy": -442.91003424,
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},
{
"id": "mp-1199943",
"created_at": "2022-09-04T14:47:08.989180Z",
"structure_string": "Tb4 B16 Ru16\n1.0\n-3.746951 3.746951 7.509585\n3.746951 -3.746951 7.509585\n3.746951 3.746951 -7.509585\nTb B Ru\n4 16 16\ndirect\n0.250000 0.250000 0.000000 Tb\n0.750000 0.750000 0.000000 Tb\n0.500000 0.000000 0.500000 Tb\n0.000000 0.500000 0.500000 Tb\n0.220035 0.912076 0.969528 B\n0.720035 0.750507 0.307959 B\n0.162076 0.970035 0.469528 B\n0.662076 0.192548 0.192041 B\n0.529965 0.337924 0.530472 B\n0.029965 0.499493 0.192041 B\n0.587924 0.279965 0.030472 B\n0.087924 0.057452 0.307959 B\n0.442548 0.412076 0.692041 B\n0.942548 0.250507 0.030472 B\n0.000507 0.470035 0.807959 B\n0.500507 0.692548 0.530472 B\n0.307452 0.837924 0.807959 B\n0.807452 0.999493 0.469528 B\n0.749493 0.779965 0.692041 B\n0.249493 0.557452 0.969528 B\n0.539260 0.073004 0.236306 Ru\n0.039260 0.802954 0.466256 Ru\n0.323004 0.289260 0.736306 Ru\n0.823004 0.086698 0.033744 Ru\n0.210740 0.176996 0.263694 Ru\n0.710740 0.447046 0.033744 Ru\n0.426996 0.960740 0.763694 Ru\n0.926996 0.163302 0.466256 Ru\n0.336698 0.573004 0.533744 Ru\n0.836698 0.302954 0.763694 Ru\n0.052954 0.789260 0.966256 Ru\n0.552954 0.586698 0.263694 Ru\n0.413302 0.676996 0.966256 Ru\n0.913302 0.947046 0.736306 Ru\n0.697046 0.460740 0.533744 Ru\n0.197046 0.663302 0.236306 Ru\n",
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"spacegroup": 142
},
{
"id": "mp-772758",
"created_at": "2022-09-04T14:47:08.989128Z",
"structure_string": "Sm8 Zr8 O28\n1.0\n5.638674 0.000000 0.000000\n0.000000 7.983921 0.000000\n0.000000 2.044125 13.773499\nSm Zr O\n8 8 28\ndirect\n0.333645 0.861034 0.561804 Sm\n0.774924 0.765477 0.922498 Sm\n0.245566 0.714786 0.130640 Sm\n0.759871 0.641681 0.396474 Sm\n0.259871 0.358319 0.603526 Sm\n0.745566 0.285214 0.869360 Sm\n0.274924 0.234523 0.077502 Sm\n0.833645 0.138966 0.438196 Sm\n0.267028 0.925386 0.319051 Zr\n0.763414 0.971344 0.118142 Zr\n0.778170 0.588274 0.674614 Zr\n0.264859 0.530516 0.876776 Zr\n0.764859 0.469484 0.123224 Zr\n0.278170 0.411726 0.325386 Zr\n0.263414 0.028656 0.881858 Zr\n0.767028 0.074614 0.680949 Zr\n0.550585 0.920215 0.414612 O\n0.425956 0.995336 0.175497 O\n0.648075 0.828189 0.682922 O\n0.368254 0.777611 0.886695 O\n0.046399 0.856609 0.433329 O\n0.045485 0.932107 0.020479 O\n0.967191 0.864785 0.229161 O\n0.102140 0.631347 0.619445 O\n0.921784 0.578715 0.825727 O\n0.645711 0.728373 0.084971 O\n0.392994 0.675688 0.299907 O\n0.575041 0.584726 0.550351 O\n0.542128 0.444261 0.978155 O\n0.473267 0.478051 0.767910 O\n0.973267 0.521949 0.232090 O\n0.042128 0.555739 0.021845 O\n0.075041 0.415274 0.449649 O\n0.892994 0.324312 0.700093 O\n0.145711 0.271627 0.915029 O\n0.421784 0.421285 0.174273 O\n0.602140 0.368653 0.380555 O\n0.467191 0.135215 0.770839 O\n0.545485 0.067893 0.979521 O\n0.546399 0.143391 0.566671 O\n0.868254 0.222389 0.113305 O\n0.148075 0.171811 0.317078 O\n0.925956 0.004664 0.824503 O\n0.050585 0.079785 0.585388 O\n",
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{
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"structure_string": "Ba2 V4 H4 Se8 O28\n1.0\n7.206119 0.000000 0.000000\n0.000000 9.887869 0.000000\n0.000000 4.471664 8.958927\nBa V H Se O\n2 4 4 8 28\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.525964 0.294529 0.445269 V\n0.025964 0.705471 0.054731 V\n0.474036 0.705471 0.554731 V\n0.974036 0.294529 0.945269 V\n0.431303 0.869134 0.945523 H\n0.931303 0.130866 0.554477 H\n0.568697 0.130866 0.054477 H\n0.068697 0.869134 0.445523 H\n0.426121 0.944597 0.688796 Se\n0.926121 0.055403 0.811204 Se\n0.573879 0.055403 0.311204 Se\n0.073879 0.944597 0.188796 Se\n0.505182 0.315161 0.751087 Se\n0.005182 0.684839 0.748913 Se\n0.494818 0.684839 0.248913 Se\n0.994818 0.315161 0.251087 Se\n0.590211 0.073315 0.580679 O\n0.090211 0.926685 0.919321 O\n0.409789 0.926685 0.419321 O\n0.909789 0.073315 0.080679 O\n0.652706 0.347852 0.601150 O\n0.152706 0.652148 0.898850 O\n0.347294 0.652148 0.398850 O\n0.847294 0.347852 0.101150 O\n0.565992 0.503971 0.281438 O\n0.065992 0.496029 0.218562 O\n0.434008 0.496029 0.718562 O\n0.934008 0.503971 0.781438 O\n0.846095 0.277330 0.399675 O\n0.346095 0.722670 0.100325 O\n0.153905 0.722670 0.600325 O\n0.653905 0.277330 0.899675 O\n0.479918 0.228762 0.282366 O\n0.979918 0.771238 0.217634 O\n0.520082 0.771238 0.717634 O\n0.020082 0.228762 0.782366 O\n0.310429 0.304291 0.496237 O\n0.810429 0.695709 0.003763 O\n0.689571 0.695709 0.503763 O\n0.189571 0.304291 0.996237 O\n0.502945 0.946039 0.857154 O\n0.002945 0.053961 0.642846 O\n0.497055 0.053961 0.142846 O\n0.997055 0.946039 0.357154 O\n",
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{
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"structure_string": "Nd12 Ge8 Rh8\n1.0\n5.709291 0.000000 0.000000\n0.000000 8.140306 0.000000\n0.000000 0.000000 13.462300\nNd Ge Rh\n12 8 8\ndirect\n0.647822 0.247523 0.250000 Nd\n0.352178 0.752477 0.750000 Nd\n0.352178 0.747523 0.250000 Nd\n0.647822 0.252477 0.750000 Nd\n0.148225 0.392556 0.100883 Nd\n0.851775 0.607444 0.899117 Nd\n0.851775 0.607444 0.600883 Nd\n0.851775 0.892556 0.399117 Nd\n0.148225 0.392556 0.399117 Nd\n0.148225 0.107444 0.600883 Nd\n0.148225 0.107444 0.899117 Nd\n0.851775 0.892556 0.100883 Nd\n0.151733 0.104387 0.250000 Ge\n0.848267 0.895613 0.750000 Ge\n0.848267 0.604387 0.250000 Ge\n0.151733 0.395613 0.750000 Ge\n0.645342 0.250000 0.000000 Ge\n0.354658 0.750000 0.000000 Ge\n0.354658 0.750000 0.500000 Ge\n0.645342 0.250000 0.500000 Ge\n0.378885 0.035249 0.091563 Rh\n0.621115 0.964751 0.908437 Rh\n0.621115 0.964751 0.591563 Rh\n0.621115 0.535249 0.408437 Rh\n0.378885 0.035249 0.408437 Rh\n0.378885 0.464751 0.591563 Rh\n0.378885 0.464751 0.908437 Rh\n0.621115 0.535249 0.091563 Rh\n",
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{
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