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{
"id": "mp-559796",
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"structure_string": "Al16 Mo24 O96\n1.0\n9.205259 0.000000 0.000000\n0.000000 15.694390 0.000000\n0.000000 5.167637 14.854932\nAl Mo O\n16 24 96\ndirect\n0.528312 0.066494 0.815438 Al\n0.038325 0.821837 0.053543 Al\n0.971688 0.566494 0.815438 Al\n0.534161 0.564353 0.317777 Al\n0.476648 0.812689 0.577344 Al\n0.023352 0.312689 0.577344 Al\n0.034161 0.935647 0.682223 Al\n0.976648 0.687311 0.422656 Al\n0.538325 0.678163 0.946457 Al\n0.465839 0.435647 0.682223 Al\n0.961675 0.178163 0.946457 Al\n0.523352 0.187311 0.422656 Al\n0.471688 0.933506 0.184562 Al\n0.461675 0.321837 0.053543 Al\n0.965839 0.064353 0.317777 Al\n0.028312 0.433506 0.184562 Al\n0.377229 0.866212 0.780256 Mo\n0.113600 0.733884 0.617683 Mo\n0.388339 0.385589 0.256308 Mo\n0.252975 0.015147 0.982751 Mo\n0.247862 0.509130 0.487189 Mo\n0.252138 0.009130 0.487189 Mo\n0.378469 0.726940 0.131658 Mo\n0.888339 0.114411 0.743692 Mo\n0.611661 0.614411 0.743692 Mo\n0.613600 0.766116 0.382317 Mo\n0.621531 0.273060 0.868342 Mo\n0.121531 0.226940 0.131658 Mo\n0.877229 0.633788 0.219744 Mo\n0.747025 0.984853 0.017249 Mo\n0.752975 0.484853 0.017249 Mo\n0.122771 0.366212 0.780256 Mo\n0.752138 0.490870 0.512811 Mo\n0.111661 0.885589 0.256308 Mo\n0.747862 0.990870 0.512811 Mo\n0.622771 0.133788 0.219744 Mo\n0.386400 0.233884 0.617683 Mo\n0.886400 0.266116 0.382317 Mo\n0.247025 0.515147 0.982751 Mo\n0.878469 0.773060 0.868342 Mo\n0.186247 0.889247 0.767442 O\n0.204794 0.425556 0.250458 O\n0.179272 0.908188 0.985178 O\n0.359208 0.909948 0.501085 O\n0.626976 0.001224 0.923648 O\n0.362350 0.108042 0.451658 O\n0.637650 0.891958 0.548342 O\n0.094766 0.263993 0.872658 O\n0.192005 0.736711 0.096071 O\n0.069029 0.869310 0.151511 O\n0.569153 0.865019 0.290582 O\n0.904751 0.219594 0.654153 O\n0.610895 0.409183 0.011322 O\n0.488067 0.534551 0.724553 O\n0.975202 0.541998 0.203034 O\n0.011933 0.034551 0.724553 O\n0.430971 0.369310 0.151511 O\n0.807308 0.761430 0.396406 O\n0.476882 0.228972 0.518672 O\n0.404751 0.280406 0.345847 O\n0.173143 0.000363 0.594011 O\n0.673143 0.499637 0.405989 O\n0.614481 0.482605 0.595561 O\n0.498068 0.719905 0.044001 O\n0.930971 0.130690 0.848489 O\n0.396264 0.629385 0.230339 O\n0.686247 0.610753 0.232558 O\n0.405234 0.763993 0.872658 O\n0.976882 0.271028 0.481328 O\n0.055611 0.833121 0.640541 O\n0.062103 0.351021 0.678464 O\n0.704794 0.074444 0.749542 O\n0.422733 0.823570 0.162253 O\n0.603736 0.370615 0.769661 O\n0.295206 0.925556 0.250458 O\n0.023118 0.728972 0.518672 O\n0.905234 0.736007 0.127342 O\n0.326857 0.500363 0.594011 O\n0.103736 0.129385 0.230339 O\n0.024798 0.458002 0.796966 O\n0.646905 0.937834 0.119115 O\n0.820728 0.091812 0.014822 O\n0.095249 0.780406 0.345847 O\n0.577267 0.176430 0.837747 O\n0.922733 0.676430 0.837747 O\n0.988067 0.965449 0.275447 O\n0.885519 0.982605 0.595561 O\n0.385519 0.517395 0.404439 O\n0.192692 0.238570 0.603594 O\n0.853095 0.437834 0.119115 O\n0.595249 0.719594 0.654153 O\n0.475202 0.958002 0.796966 O\n0.077267 0.323570 0.162253 O\n0.313753 0.389247 0.767442 O\n0.140792 0.409948 0.501085 O\n0.937897 0.648979 0.321536 O\n0.524798 0.041998 0.203034 O\n0.862350 0.391958 0.548342 O\n0.444389 0.333121 0.640541 O\n0.126976 0.498776 0.076352 O\n0.896264 0.870615 0.769661 O\n0.562103 0.148979 0.321536 O\n0.813753 0.110753 0.232558 O\n0.137650 0.608042 0.451658 O\n0.692005 0.763289 0.903929 O\n0.555611 0.666879 0.359459 O\n0.110895 0.090817 0.988678 O\n0.679272 0.591812 0.014822 O\n0.889105 0.909183 0.011322 O\n0.373024 0.998776 0.076352 O\n0.114481 0.017395 0.404439 O\n0.826857 0.999637 0.405989 O\n0.001932 0.219905 0.044001 O\n0.795206 0.574444 0.749542 O\n0.353095 0.062166 0.880885 O\n0.873024 0.501224 0.923648 O\n0.594766 0.236007 0.127342 O\n0.692692 0.261430 0.396406 O\n0.069153 0.634981 0.709418 O\n0.389105 0.590817 0.988678 O\n0.640792 0.090052 0.498915 O\n0.307995 0.236711 0.096071 O\n0.146905 0.562166 0.880885 O\n0.307308 0.738570 0.603594 O\n0.998068 0.780095 0.955999 O\n0.430847 0.134981 0.709418 O\n0.437897 0.851021 0.678464 O\n0.501932 0.280095 0.955999 O\n0.930847 0.365019 0.290582 O\n0.944389 0.166879 0.359459 O\n0.569029 0.630690 0.848489 O\n0.320728 0.408188 0.985178 O\n0.523118 0.771028 0.481328 O\n0.511933 0.465449 0.275447 O\n0.807995 0.263289 0.903929 O\n0.859208 0.590052 0.498915 O\n",
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"elements": [
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],
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"formula_full": "Al16 Mo24 O96",
"formula_reduced": "Al2(MoO4)3",
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"energy": -1122.0491584799995,
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{
"id": "mp-867949",
"created_at": "2022-09-04T14:39:15.021945Z",
"structure_string": "Li4 Ni4 P16 O48\n1.0\n9.090417 0.000000 0.000000\n0.000000 7.543253 0.000000\n0.000000 6.277815 14.199704\nLi Ni P O\n4 4 16 48\ndirect\n0.579038 0.898946 0.081080 Li\n0.079038 0.101054 0.418920 Li\n0.920962 0.898946 0.581080 Li\n0.420962 0.101054 0.918920 Li\n0.636750 0.350901 0.646838 Ni\n0.863250 0.350901 0.146838 Ni\n0.136750 0.649099 0.853162 Ni\n0.363250 0.649099 0.353162 Ni\n0.287293 0.368338 0.572177 P\n0.054214 0.656925 0.222648 P\n0.235085 0.772074 0.046450 P\n0.063038 0.074213 0.696537 P\n0.735085 0.227926 0.453550 P\n0.554214 0.343075 0.277352 P\n0.563038 0.925787 0.803463 P\n0.212707 0.368338 0.072177 P\n0.787293 0.631662 0.927823 P\n0.436962 0.074213 0.196537 P\n0.445786 0.656925 0.722648 P\n0.264915 0.772074 0.546450 P\n0.936962 0.925787 0.303463 P\n0.764915 0.227926 0.953550 P\n0.945786 0.343075 0.777352 P\n0.712707 0.631662 0.427823 P\n0.372811 0.886652 0.041932 O\n0.126897 0.798185 0.122707 O\n0.054823 0.186068 0.764311 O\n0.301138 0.427095 0.467854 O\n0.162741 0.580378 0.301483 O\n0.778033 0.456987 0.404048 O\n0.423325 0.282544 0.628409 O\n0.458190 0.490302 0.290879 O\n0.153242 0.219973 0.605800 O\n0.655796 0.104124 0.755663 O\n0.958190 0.509698 0.209121 O\n0.917434 0.039660 0.661462 O\n0.654734 0.183665 0.544507 O\n0.278033 0.543013 0.095952 O\n0.662741 0.419622 0.198517 O\n0.801138 0.572905 0.032146 O\n0.154734 0.816335 0.955493 O\n0.417434 0.960340 0.838538 O\n0.626897 0.201815 0.377293 O\n0.155796 0.895876 0.744337 O\n0.872811 0.113348 0.458068 O\n0.653242 0.780027 0.894200 O\n0.445177 0.186068 0.264311 O\n0.923325 0.717456 0.871591 O\n0.076675 0.282544 0.128409 O\n0.554823 0.813932 0.735689 O\n0.346758 0.219973 0.105800 O\n0.127189 0.886652 0.541932 O\n0.844204 0.104124 0.255663 O\n0.373103 0.798185 0.622707 O\n0.582566 0.039660 0.161462 O\n0.845266 0.183665 0.044507 O\n0.198862 0.427095 0.967854 O\n0.337259 0.580378 0.801483 O\n0.721967 0.456987 0.904048 O\n0.345266 0.816335 0.455493 O\n0.082566 0.960340 0.338538 O\n0.041810 0.490302 0.790879 O\n0.344204 0.895876 0.244337 O\n0.846758 0.780027 0.394200 O\n0.541810 0.509698 0.709121 O\n0.576675 0.717456 0.371591 O\n0.221967 0.543013 0.595952 O\n0.837259 0.419622 0.698517 O\n0.698862 0.572905 0.532146 O\n0.945177 0.813932 0.235689 O\n0.873103 0.201815 0.877293 O\n0.627189 0.113348 0.958068 O\n",
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"formula_full": "Li4 Ni4 P16 O48",
"formula_reduced": "LiNi(PO3)4",
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{
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"created_at": "2022-09-04T14:39:12.855504Z",
"structure_string": "Nd3 B3 Pt6\n1.0\n2.739474 -4.744909 0.000000\n2.739474 4.744909 0.000000\n0.000000 0.000000 8.044606\nNd B Pt\n3 3 6\ndirect\n0.000000 0.500000 0.666667 Nd\n0.500000 0.000000 0.000000 Nd\n0.500000 0.500000 0.333333 Nd\n0.500000 0.500000 0.833333 B\n0.000000 0.500000 0.166667 B\n0.500000 0.000000 0.500000 B\n0.153726 0.307451 0.000000 Pt\n0.846274 0.153726 0.333333 Pt\n0.846274 0.692549 0.000000 Pt\n0.692549 0.846274 0.666667 Pt\n0.307451 0.153726 0.666667 Pt\n0.153726 0.846274 0.333333 Pt\n",
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{
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"structure_string": "Ho3 Al3 Cu3\n1.0\n3.478328 -6.024641 0.000000\n3.478328 6.024641 0.000000\n0.000000 0.000000 4.037153\nHo Al Cu\n3 3 3\ndirect\n0.414049 0.414049 0.500000 Ho\n0.585951 0.000000 0.500000 Ho\n0.000000 0.585951 0.500000 Ho\n0.764506 0.764506 0.000000 Al\n0.235494 0.000000 0.000000 Al\n0.000000 0.235494 0.000000 Al\n0.000000 0.000000 0.500000 Cu\n0.666667 0.333333 0.000000 Cu\n0.333333 0.666667 0.000000 Cu\n",
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],
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{
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"created_at": "2022-09-04T14:39:22.455456Z",
"structure_string": "Ca4 La8 Mn12 O36\n1.0\n5.556094 0.000000 0.000000\n0.000000 7.740467 0.000000\n0.000000 0.000000 16.629375\nCa La Mn O\n4 8 12 36\ndirect\n0.007310 0.750000 0.342553 Ca\n0.492690 0.750000 0.842553 Ca\n0.992690 0.250000 0.657447 Ca\n0.507310 0.250000 0.157447 Ca\n0.003209 0.750000 0.005892 La\n0.006657 0.750000 0.676159 La\n0.493343 0.750000 0.176159 La\n0.496791 0.750000 0.505892 La\n0.993343 0.250000 0.323841 La\n0.996791 0.250000 0.994108 La\n0.503209 0.250000 0.494108 La\n0.506657 0.250000 0.823841 La\n0.499485 0.500943 0.332545 Mn\n0.500000 0.500000 0.000000 Mn\n0.500515 0.499057 0.667455 Mn\n0.999485 0.000943 0.167455 Mn\n0.000515 0.999057 0.832545 Mn\n0.000000 0.000000 0.500000 Mn\n0.499485 0.999057 0.332545 Mn\n0.500000 0.000000 0.000000 Mn\n0.500515 0.000943 0.667455 Mn\n0.000000 0.500000 0.500000 Mn\n0.999485 0.499057 0.167455 Mn\n0.000515 0.500943 0.832545 Mn\n0.719434 0.459370 0.239403 O\n0.728058 0.461046 0.908203 O\n0.721747 0.466745 0.573554 O\n0.771942 0.038954 0.408203 O\n0.778253 0.033255 0.073554 O\n0.780566 0.040630 0.739403 O\n0.278253 0.966745 0.426446 O\n0.271942 0.961046 0.091797 O\n0.280566 0.959370 0.760597 O\n0.219434 0.540630 0.260597 O\n0.221747 0.533255 0.926446 O\n0.228058 0.538954 0.591797 O\n0.278253 0.533255 0.426446 O\n0.271942 0.538954 0.091797 O\n0.280566 0.540630 0.760597 O\n0.219434 0.959370 0.260597 O\n0.221747 0.966745 0.926446 O\n0.228058 0.961046 0.591797 O\n0.719434 0.040630 0.239403 O\n0.728058 0.038954 0.908203 O\n0.721747 0.033255 0.573554 O\n0.771942 0.461046 0.408203 O\n0.778253 0.466745 0.073554 O\n0.780566 0.459370 0.739403 O\n0.933200 0.750000 0.497229 O\n0.929313 0.750000 0.160460 O\n0.921966 0.750000 0.829296 O\n0.578034 0.750000 0.329296 O\n0.566800 0.750000 0.997229 O\n0.570687 0.750000 0.660460 O\n0.078034 0.250000 0.170704 O\n0.070687 0.250000 0.839540 O\n0.066800 0.250000 0.502771 O\n0.429313 0.250000 0.339540 O\n0.433200 0.250000 0.002771 O\n0.421966 0.250000 0.670704 O\n",
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"formula_full": "Ca4 La8 Mn12 O36",
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{
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"structure_string": "Tb11 In9 Pd4\n1.0\n7.516892 -10.860844 0.000000\n7.516892 10.860844 0.000000\n0.000000 0.000000 3.686699\nTb In Pd\n11 9 4\ndirect\n0.417914 0.071331 0.000000 Tb\n0.582086 0.928669 0.000000 Tb\n0.071331 0.417914 0.000000 Tb\n0.928669 0.582086 0.000000 Tb\n0.158244 0.841756 0.000000 Tb\n0.841756 0.158244 0.000000 Tb\n0.371716 0.628284 0.000000 Tb\n0.628284 0.371716 0.000000 Tb\n0.308595 0.308595 0.000000 Tb\n0.691405 0.691405 0.000000 Tb\n0.000000 0.000000 0.000000 Tb\n0.366365 0.842302 0.500000 In\n0.633635 0.157698 0.500000 In\n0.842302 0.366365 0.500000 In\n0.157698 0.633635 0.500000 In\n0.217135 0.072907 0.500000 In\n0.782865 0.927093 0.500000 In\n0.072907 0.217135 0.500000 In\n0.927093 0.782865 0.500000 In\n0.500000 0.500000 0.500000 In\n0.450962 0.248302 0.500000 Pd\n0.549038 0.751698 0.500000 Pd\n0.248302 0.450962 0.500000 Pd\n0.751698 0.549038 0.500000 Pd\n",
"nsites": 24,
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{
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