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{
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{
"id": "mp-6961",
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"structure_string": "Sr1 Sb2 Pd2\n1.0\n-2.346007 2.346007 5.537326\n2.346007 -2.346007 5.537326\n2.346007 2.346007 -5.537326\nSr Sb Pd\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Sr\n0.367919 0.367919 0.000000 Sb\n0.632081 0.632081 0.000000 Sb\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n",
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{
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"structure_string": "Nd4 Mo2 Se4 O20\n1.0\n5.456852 0.000000 0.000000\n2.390802 6.547513 0.000000\n1.400309 0.533928 12.675736\nNd Mo Se O\n4 2 4 20\ndirect\n0.914491 0.113214 0.647762 Nd\n0.832107 0.303432 0.952460 Nd\n0.167893 0.696568 0.047540 Nd\n0.085509 0.886786 0.352238 Nd\n0.636479 0.722319 0.558847 Mo\n0.363521 0.277681 0.441153 Mo\n0.394498 0.102904 0.131210 Se\n0.738268 0.576903 0.223069 Se\n0.261732 0.423097 0.776931 Se\n0.605502 0.897096 0.868790 Se\n0.819268 0.835304 0.758122 O\n0.412808 0.717977 0.202595 O\n0.142558 0.491898 0.904911 O\n0.853090 0.875295 0.529965 O\n0.173365 0.526119 0.394012 O\n0.479142 0.286572 0.566123 O\n0.644871 0.158343 0.353095 O\n0.561150 0.667302 0.919072 O\n0.438850 0.332698 0.080928 O\n0.183239 0.058301 0.044906 O\n0.587192 0.282023 0.797405 O\n0.180732 0.164696 0.241878 O\n0.118948 0.232715 0.780263 O\n0.857442 0.508102 0.095089 O\n0.881052 0.767285 0.219737 O\n0.816761 0.941699 0.955094 O\n0.826635 0.473881 0.605988 O\n0.520858 0.713428 0.433877 O\n0.146910 0.124705 0.470035 O\n0.355129 0.841657 0.646905 O\n",
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"formula_full": "Nd4 Mo2 Se4 O20",
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"spacegroup": 2
},
{
"id": "mp-1080579",
"created_at": "2022-09-04T14:39:09.456082Z",
"structure_string": "Nd2 Cd4 Pd2\n1.0\n2.152576 -5.098559 0.000000\n2.152576 5.098559 0.000000\n0.000000 0.000000 8.462938\nNd Cd Pd\n2 4 2\ndirect\n0.934841 0.065159 0.250000 Nd\n0.065159 0.934841 0.750000 Nd\n0.643797 0.356203 0.450980 Cd\n0.356203 0.643797 0.549020 Cd\n0.643797 0.356203 0.049020 Cd\n0.356203 0.643797 0.950980 Cd\n0.223551 0.776449 0.250000 Pd\n0.776449 0.223551 0.750000 Pd\n",
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"density": 8.500762890380871,
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"volume": 185.76209399668565,
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"formula_full": "Nd2 Cd4 Pd2",
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"formula_anonymous": "ABC2",
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"spacegroup": 63
},
{
"id": "mp-796324",
"created_at": "2022-09-04T14:39:07.545156Z",
"structure_string": "Fe4 O8\n1.0\n-5.095644 5.095644 1.482564\n5.095644 -5.095644 1.482564\n5.095644 5.095644 -1.482564\nFe O\n4 8\ndirect\n0.649809 0.834621 0.484430 Fe\n0.165379 0.649809 0.815188 Fe\n0.834621 0.350191 0.184812 Fe\n0.350191 0.165379 0.515570 Fe\n0.834915 0.543454 0.378370 O\n0.456546 0.834915 0.291461 O\n0.543454 0.165085 0.708539 O\n0.165085 0.456546 0.621630 O\n0.153200 0.210886 0.364086 O\n0.789114 0.153200 0.942313 O\n0.846800 0.789114 0.635914 O\n0.210886 0.846800 0.057687 O\n",
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"volume": 153.9825826946548,
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"formula_full": "Fe4 O8",
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"energy": -88.37678154,
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{
"id": "mp-553925",
"created_at": "2022-09-04T14:39:09.463039Z",
"structure_string": "Rb10 B38 O62\n1.0\n5.852735 9.192558 0.000000\n-5.852735 9.192558 0.000000\n0.000000 1.326276 13.404808\nRb B O\n10 38 62\ndirect\n0.592535 0.059738 0.670078 Rb\n0.407465 0.940262 0.329922 Rb\n0.273314 0.397607 0.683891 Rb\n0.059738 0.592535 0.170078 Rb\n0.000000 0.000000 0.000000 Rb\n0.397607 0.273314 0.183891 Rb\n0.000000 0.000000 0.500000 Rb\n0.726686 0.602393 0.316109 Rb\n0.602393 0.726686 0.816109 Rb\n0.940262 0.407465 0.829922 Rb\n0.726762 0.757121 0.532635 B\n0.040923 0.295816 0.531303 B\n0.439086 0.528020 0.879389 B\n0.387935 0.612065 0.250000 B\n0.288095 0.677672 0.001583 B\n0.612065 0.387935 0.750000 B\n0.901544 0.965379 0.242793 B\n0.480499 0.784440 0.574311 B\n0.034621 0.098456 0.257207 B\n0.897740 0.755232 0.648256 B\n0.029104 0.669364 0.802244 B\n0.560914 0.471980 0.120611 B\n0.102260 0.244768 0.351744 B\n0.704184 0.959077 0.968697 B\n0.757121 0.726762 0.032635 B\n0.970896 0.330636 0.197756 B\n0.098456 0.034621 0.757207 B\n0.755232 0.897740 0.148256 B\n0.273238 0.242879 0.467365 B\n0.677312 0.178118 0.870380 B\n0.965379 0.901544 0.742793 B\n0.677672 0.288095 0.501583 B\n0.322328 0.711905 0.498417 B\n0.821882 0.322688 0.629620 B\n0.959077 0.704184 0.468697 B\n0.215560 0.519501 0.925689 B\n0.471980 0.560914 0.620611 B\n0.711905 0.322328 0.998417 B\n0.669364 0.029104 0.302244 B\n0.519501 0.215560 0.425689 B\n0.244768 0.102260 0.851744 B\n0.330636 0.970896 0.697756 B\n0.528020 0.439086 0.379389 B\n0.242879 0.273238 0.967365 B\n0.784440 0.480499 0.074311 B\n0.295816 0.040923 0.031303 B\n0.178118 0.677312 0.370380 B\n0.322688 0.821882 0.129620 B\n0.322092 0.951424 0.114871 O\n0.995755 0.712314 0.560772 O\n0.516393 0.657047 0.636139 O\n0.517213 0.435395 0.668702 O\n0.887615 0.891593 0.672817 O\n0.656292 0.950075 0.232589 O\n0.173062 0.275815 0.547327 O\n0.794717 0.035101 0.309561 O\n0.712314 0.995755 0.060772 O\n0.482787 0.564605 0.331298 O\n0.049925 0.343708 0.267411 O\n0.192803 0.630321 0.991582 O\n0.964899 0.205283 0.190439 O\n0.369679 0.807197 0.508418 O\n0.951424 0.322092 0.614871 O\n0.743460 0.217688 0.935813 O\n0.256540 0.782312 0.064187 O\n0.782312 0.256540 0.564187 O\n0.112385 0.108407 0.327183 O\n0.898654 0.442330 0.139983 O\n0.275815 0.173062 0.047327 O\n0.035101 0.794717 0.809561 O\n0.557670 0.101346 0.360017 O\n0.807197 0.369679 0.008418 O\n0.229913 0.238333 0.874202 O\n0.217688 0.743460 0.435813 O\n0.004245 0.287686 0.439228 O\n0.238333 0.229913 0.374202 O\n0.677908 0.048576 0.885129 O\n0.022327 0.977673 0.250000 O\n0.775816 0.601035 0.008739 O\n0.620927 0.251601 0.786984 O\n0.205283 0.964899 0.690439 O\n0.761667 0.770087 0.625798 O\n0.564605 0.482787 0.831298 O\n0.251601 0.620927 0.286984 O\n0.724185 0.826938 0.952673 O\n0.748399 0.379073 0.713016 O\n0.368214 0.589402 0.554308 O\n0.435395 0.517213 0.168702 O\n0.342953 0.483607 0.863861 O\n0.224184 0.398965 0.991261 O\n0.770087 0.761667 0.125798 O\n0.601035 0.775816 0.508739 O\n0.048576 0.677908 0.385129 O\n0.101346 0.557670 0.860017 O\n0.657047 0.516393 0.136139 O\n0.950075 0.656292 0.732589 O\n0.442330 0.898654 0.639983 O\n0.977673 0.022327 0.750000 O\n0.108407 0.112385 0.827183 O\n0.287686 0.004245 0.939228 O\n0.891593 0.887615 0.172817 O\n0.631786 0.410598 0.445692 O\n0.343708 0.049925 0.767411 O\n0.483607 0.342953 0.363861 O\n0.379073 0.748399 0.213016 O\n0.398965 0.224184 0.491261 O\n0.630321 0.192803 0.491582 O\n0.826938 0.724185 0.452673 O\n0.589402 0.368214 0.054308 O\n0.410598 0.631786 0.945692 O\n",
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"formula_full": "Rb10 B38 O62",
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{
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"structure_string": "Sn1 P1\n1.0\n0.000000 2.796158 2.796158\n2.796158 0.000000 2.796158\n2.796158 2.796158 0.000000\nSn P\n1 1\ndirect\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 P\n",
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{
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"structure_string": "Sm1 Fe5\n1.0\n5.088748 0.000000 0.000000\n-2.544374 4.406985 0.000000\n0.000000 0.000000 3.944794\nSm Fe\n1 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.000000 Fe\n0.666667 0.333333 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n",
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{
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"structure_string": "K4 V4 H8 Se4 O28\n1.0\n10.723452 0.000000 0.000000\n0.000000 7.513994 0.000000\n0.000000 6.959110 7.874472\nK V H Se O\n4 4 8 4 28\ndirect\n0.569199 0.665111 0.755043 K\n0.069199 0.334889 0.744957 K\n0.430801 0.334889 0.244957 K\n0.930801 0.665111 0.255043 K\n0.590622 0.922912 0.246649 V\n0.090622 0.077088 0.253351 V\n0.409378 0.077088 0.753351 V\n0.909378 0.922912 0.746649 V\n0.637626 0.453248 0.524146 H\n0.137626 0.546752 0.975854 H\n0.362374 0.546752 0.475854 H\n0.862374 0.453248 0.024146 H\n0.665808 0.449815 0.377200 H\n0.165808 0.550185 0.122800 H\n0.334192 0.550185 0.622800 H\n0.834192 0.449815 0.877200 H\n0.696252 0.097678 0.864771 Se\n0.196252 0.902322 0.635229 Se\n0.303748 0.902322 0.135229 Se\n0.803748 0.097678 0.364771 Se\n0.690472 0.884010 0.075673 O\n0.190472 0.115990 0.424327 O\n0.309528 0.115990 0.924327 O\n0.809528 0.884010 0.575673 O\n0.444806 0.768556 0.224425 O\n0.944806 0.231444 0.275575 O\n0.555194 0.231444 0.775575 O\n0.055194 0.768556 0.724425 O\n0.553500 0.203386 0.084476 O\n0.053500 0.796614 0.415524 O\n0.446500 0.796614 0.915524 O\n0.946500 0.203386 0.584476 O\n0.661876 0.552687 0.405199 O\n0.161876 0.447313 0.094801 O\n0.338124 0.447313 0.594801 O\n0.838124 0.552687 0.905199 O\n0.792187 0.316924 0.796185 O\n0.292187 0.683076 0.703815 O\n0.207813 0.683076 0.203815 O\n0.707813 0.316924 0.296185 O\n0.537665 0.869954 0.417314 O\n0.037665 0.130046 0.082686 O\n0.462335 0.130046 0.582686 O\n0.962335 0.869954 0.917314 O\n0.729954 0.975209 0.778862 O\n0.229954 0.024791 0.721138 O\n0.270046 0.024791 0.221138 O\n0.770046 0.975209 0.278862 O\n",
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{
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}