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{
"id": "mp-1209405",
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"structure_string": "Sr4 H24 C24 S8 N8 O28\n1.0\n0.112938 0.000000 6.965355\n7.706803 0.000000 -0.635283\n0.000000 23.657266 0.000000\nSr H C S N O\n4 24 24 8 8 28\ndirect\n0.206767 0.313881 0.303575 Sr\n0.793233 0.686119 0.696425 Sr\n0.293233 0.686119 0.803575 Sr\n0.706767 0.313881 0.196425 Sr\n0.376965 0.612800 0.208930 H\n0.623035 0.387200 0.791070 H\n0.123035 0.387200 0.708930 H\n0.876965 0.612800 0.291070 H\n0.477821 0.632651 0.269437 H\n0.522179 0.367349 0.730563 H\n0.022179 0.367349 0.769437 H\n0.977821 0.632651 0.230563 H\n0.006963 0.575243 0.383133 H\n0.993037 0.424757 0.616867 H\n0.493037 0.424757 0.883133 H\n0.506963 0.575243 0.116867 H\n0.202273 0.098031 0.829487 H\n0.797727 0.901969 0.170513 H\n0.297727 0.901969 0.329487 H\n0.702273 0.098031 0.670513 H\n0.424894 0.082087 0.835594 H\n0.575106 0.917913 0.164406 H\n0.075106 0.917913 0.335594 H\n0.924894 0.082087 0.664406 H\n0.223959 0.609323 0.398986 H\n0.776041 0.390677 0.601014 H\n0.276041 0.390677 0.898986 H\n0.723959 0.609323 0.101014 H\n0.430611 0.259543 0.464796 C\n0.569389 0.740457 0.535204 C\n0.069389 0.740457 0.964796 C\n0.930611 0.259543 0.035204 C\n0.187808 0.225918 0.167112 C\n0.812192 0.774082 0.832888 C\n0.312192 0.774082 0.667112 C\n0.687808 0.225918 0.332888 C\n0.082140 0.738248 0.067567 C\n0.917860 0.261752 0.932433 C\n0.417860 0.261752 0.567567 C\n0.582140 0.738248 0.432433 C\n0.100733 0.228899 0.005904 C\n0.899267 0.771101 0.994096 C\n0.399267 0.771101 0.505904 C\n0.600733 0.228899 0.494096 C\n0.139320 0.725181 0.128851 C\n0.860680 0.274819 0.871149 C\n0.360680 0.274819 0.628851 C\n0.639320 0.725181 0.371149 C\n0.118389 0.230270 0.107486 C\n0.881611 0.769730 0.892514 C\n0.381611 0.769730 0.607486 C\n0.618389 0.230270 0.392514 C\n0.251699 0.291941 0.513412 S\n0.748301 0.708059 0.486588 S\n0.248301 0.708059 0.013412 S\n0.751699 0.291941 0.986588 S\n0.282278 0.199302 0.053547 S\n0.717722 0.800698 0.946453 S\n0.217722 0.800698 0.553547 S\n0.782278 0.199302 0.446453 S\n0.441024 0.261080 0.407502 N\n0.558976 0.738920 0.592498 N\n0.058976 0.738920 0.907502 N\n0.941024 0.261080 0.092498 N\n0.594233 0.232170 0.551268 N\n0.405767 0.767830 0.448732 N\n0.905767 0.767830 0.051268 N\n0.094233 0.232170 0.948732 N\n0.186676 0.307345 0.638751 O\n0.813324 0.692655 0.361249 O\n0.313324 0.692655 0.138751 O\n0.686676 0.307345 0.861249 O\n0.364246 0.205058 0.174247 O\n0.635754 0.794942 0.825753 O\n0.135754 0.794942 0.674247 O\n0.864246 0.205058 0.325753 O\n0.009298 0.745980 0.164974 O\n0.990702 0.254020 0.835026 O\n0.490702 0.254020 0.664974 O\n0.509298 0.745980 0.335026 O\n0.129535 0.517919 0.385883 O\n0.870465 0.482081 0.614117 O\n0.370465 0.482081 0.885883 O\n0.629535 0.517919 0.114117 O\n0.305909 0.019265 0.823653 O\n0.694091 0.980735 0.176347 O\n0.194091 0.980735 0.323653 O\n0.805909 0.019265 0.676347 O\n0.428720 0.546529 0.240823 O\n0.571280 0.453471 0.759177 O\n0.071280 0.453471 0.740823 O\n0.928720 0.546529 0.259177 O\n0.063661 0.246525 0.205521 O\n0.936339 0.753475 0.794479 O\n0.436339 0.753475 0.705521 O\n0.563661 0.246525 0.294479 O\n",
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"elements": [
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"volume_molar": 7.977040754592966,
"formula_full": "Sr4 H24 C24 S8 N8 O28",
"formula_reduced": "SrH6C6S2N2O7",
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"energy": -654.46708636,
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"spacegroup": 14
},
{
"id": "mp-1100349",
"created_at": "2022-09-04T14:47:36.394357Z",
"structure_string": "Ca8 Sn6 S20\n1.0\n6.793384 0.000000 0.000000\n0.000000 7.164847 0.000000\n0.000000 3.236182 16.657525\nCa Sn S\n8 6 20\ndirect\n0.534802 0.772780 0.138618 Ca\n0.034802 0.227220 0.861382 Ca\n0.474951 0.728900 0.857220 Ca\n0.974951 0.271100 0.142780 Ca\n0.985599 0.969487 0.407795 Ca\n0.485599 0.030513 0.592205 Ca\n0.009534 0.528406 0.594542 Ca\n0.509534 0.471594 0.405458 Ca\n0.004015 0.750071 0.999871 Sn\n0.504015 0.249929 0.000129 Sn\n0.503143 0.109222 0.288341 Sn\n0.003143 0.890778 0.711659 Sn\n0.499846 0.389329 0.710784 Sn\n0.999846 0.610671 0.289216 Sn\n0.368290 0.128717 0.144105 S\n0.868290 0.871283 0.855895 S\n0.636274 0.367394 0.855859 S\n0.136274 0.632606 0.144141 S\n0.608717 0.086792 0.431203 S\n0.108717 0.913208 0.568797 S\n0.389431 0.419804 0.567830 S\n0.889431 0.580196 0.432170 S\n0.814725 0.941333 0.247391 S\n0.314725 0.058667 0.752609 S\n0.186618 0.556327 0.754821 S\n0.686618 0.443673 0.245179 S\n0.188548 0.291527 0.323090 S\n0.688548 0.708473 0.676910 S\n0.802438 0.202523 0.668130 S\n0.302438 0.797477 0.331870 S\n0.313984 0.959524 0.962840 S\n0.813984 0.040476 0.037160 S\n0.679085 0.553771 0.028939 S\n0.179085 0.446229 0.971061 S\n",
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"elements": [
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"density": 3.4288518894132576,
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"volume": 810.7809921041453,
"volume_molar": 14.360697823481209,
"formula_full": "Ca8 Sn6 S20",
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"spacegroup": 4
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{
"id": "mp-1180026",
"created_at": "2022-09-04T14:47:36.421356Z",
"structure_string": "P8 N8 O20\n1.0\n6.133371 0.000000 0.000000\n0.000000 7.973668 0.000000\n0.000000 0.000000 15.405842\nP N O\n8 8 20\ndirect\n0.092486 0.636300 0.871247 P\n0.092486 0.363700 0.128753 P\n0.907514 0.863700 0.371247 P\n0.907514 0.136300 0.628753 P\n0.055951 0.279078 0.930430 P\n0.055951 0.720922 0.069570 P\n0.944049 0.220922 0.430430 P\n0.944049 0.779078 0.569570 P\n0.077907 0.709363 0.969753 N\n0.077907 0.290637 0.030247 N\n0.922093 0.790637 0.469753 N\n0.922093 0.209363 0.530247 N\n0.990889 0.448428 0.886608 N\n0.990889 0.551572 0.113392 N\n0.009111 0.051572 0.386608 N\n0.009111 0.948428 0.613392 N\n0.957475 0.738333 0.808106 O\n0.957475 0.261667 0.191894 O\n0.042525 0.761667 0.308106 O\n0.042525 0.238333 0.691894 O\n0.324441 0.636720 0.836151 O\n0.324441 0.363280 0.163849 O\n0.675559 0.863280 0.336151 O\n0.675559 0.136720 0.663849 O\n0.090156 0.121845 0.883181 O\n0.090156 0.878155 0.116819 O\n0.909844 0.378155 0.383181 O\n0.909844 0.621845 0.616819 O\n0.610083 0.177820 0.927033 O\n0.610083 0.822180 0.072967 O\n0.389917 0.322180 0.427033 O\n0.389917 0.677820 0.572967 O\n0.420518 0.578371 0.632492 O\n0.420518 0.421629 0.367508 O\n0.579482 0.921629 0.132492 O\n0.579482 0.078371 0.867508 O\n",
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{
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"structure_string": "Fe2 P4 O14\n1.0\n6.587765 0.000725 -0.124937\n0.495865 5.821841 -2.563753\n-0.008693 -0.036273 6.951648\nFe P O\n2 4 14\ndirect\n0.651347 0.099672 0.213895 Fe\n0.348623 0.900272 0.786047 Fe\n0.386773 0.338474 0.652869 P\n0.613285 0.661507 0.347153 P\n0.142227 0.220268 0.251079 P\n0.857798 0.779749 0.748942 P\n0.618335 0.405504 0.207447 O\n0.897410 0.576768 0.812857 O\n0.102423 0.423154 0.187059 O\n0.048404 0.906944 0.773147 O\n0.196384 0.306701 0.494198 O\n0.347053 0.207054 0.786195 O\n0.330848 0.066074 0.124162 O\n0.381666 0.594506 0.792614 O\n0.803644 0.693345 0.505812 O\n0.578734 0.242672 0.514785 O\n0.951630 0.093133 0.226799 O\n0.669194 0.933960 0.875873 O\n0.652992 0.792948 0.213862 O\n0.421231 0.757295 0.485202 O\n",
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{
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"structure_string": "Fe4 P4 O16\n1.0\n4.860633 0.000000 0.000000\n0.000000 5.885501 0.000000\n0.000000 0.000000 9.914198\nFe P O\n4 4 16\ndirect\n0.049117 0.750000 0.274056 Fe\n0.450883 0.750000 0.774056 Fe\n0.950883 0.250000 0.725944 Fe\n0.549117 0.250000 0.225944 Fe\n0.598631 0.750000 0.093816 P\n0.901369 0.750000 0.593816 P\n0.401369 0.250000 0.906184 P\n0.098631 0.250000 0.406184 P\n0.288833 0.750000 0.120320 O\n0.211167 0.750000 0.620320 O\n0.711167 0.250000 0.879680 O\n0.788833 0.250000 0.379680 O\n0.846913 0.750000 0.442782 O\n0.653087 0.750000 0.942782 O\n0.153087 0.250000 0.557218 O\n0.346913 0.250000 0.057218 O\n0.747213 0.546205 0.167108 O\n0.752787 0.953795 0.667108 O\n0.252787 0.046205 0.832892 O\n0.247213 0.453795 0.332892 O\n0.252787 0.453795 0.832892 O\n0.247213 0.046205 0.332892 O\n0.747213 0.953795 0.167108 O\n0.752787 0.546205 0.667108 O\n",
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{
"id": "mp-1174833",
"created_at": "2022-09-04T14:47:36.470174Z",
"structure_string": "Li8 Mn2 Co4 O14\n1.0\n1.454204 9.802878 0.000000\n-1.454204 9.802878 0.000000\n0.000000 3.908309 8.996184\nLi Mn Co O\n8 2 4 14\ndirect\n0.342292 0.342292 0.094936 Li\n0.078329 0.078329 0.208878 Li\n0.784625 0.784625 0.360330 Li\n0.500944 0.500944 0.488422 Li\n0.218455 0.218455 0.642774 Li\n0.922332 0.922332 0.786543 Li\n0.647615 0.647615 0.930630 Li\n0.712021 0.712021 0.146030 Li\n0.999539 0.999539 0.998303 Mn\n0.575867 0.575867 0.703328 Mn\n0.424420 0.424420 0.290305 Co\n0.151190 0.151190 0.403812 Co\n0.858546 0.858546 0.578832 Co\n0.276403 0.276403 0.881280 Co\n0.477825 0.477825 0.882605 O\n0.182682 0.182682 0.024659 O\n0.894082 0.894082 0.184337 O\n0.607480 0.607480 0.330561 O\n0.325581 0.325581 0.472887 O\n0.041712 0.041712 0.615918 O\n0.757699 0.757699 0.758072 O\n0.243953 0.243953 0.265365 O\n0.958701 0.958701 0.386340 O\n0.669475 0.669475 0.539197 O\n0.391992 0.391992 0.672030 O\n0.107249 0.107249 0.799715 O\n0.818564 0.818564 0.957444 O\n0.530425 0.530425 0.096467 O\n",
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{
"id": "mp-1235603",
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"structure_string": "Rb4 Li1 Se4 O14\n1.0\n7.209591 3.938543 -0.438196\n7.317954 -4.117087 -0.443833\n-0.033441 -0.006425 -7.773424\nRb Li Se O\n4 1 4 14\ndirect\n0.218488 0.516177 0.363163 Rb\n0.505459 0.806964 0.151790 Rb\n0.781500 0.483835 0.636868 Rb\n0.494524 0.193025 0.848175 Rb\n0.000039 0.999909 0.999943 Li\n0.709210 0.075713 0.364233 Se\n0.910734 0.309350 0.153109 Se\n0.290557 0.924439 0.635870 Se\n0.089326 0.690620 0.846760 Se\n0.630136 0.249387 0.502007 O\n0.731549 0.401088 0.014621 O\n0.369837 0.750702 0.498029 O\n0.268468 0.598789 0.985506 O\n0.542668 0.130172 0.220605 O\n0.906532 0.477991 0.263274 O\n0.457380 0.869845 0.779321 O\n0.093415 0.521646 0.736879 O\n0.796681 0.864620 0.454484 O\n0.117485 0.162013 0.047890 O\n0.203511 0.135387 0.545348 O\n0.882487 0.837963 0.952197 O\n0.908977 0.063072 0.251872 O\n0.091036 0.937291 0.748054 O\n",
"nsites": 23,
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"elements": [
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],
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"formula_full": "Rb4 Li1 Se4 O14",
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"energy": -124.40699066,
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{
"id": "mp-1183713",
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"structure_string": "Ce1 H3\n1.0\n-1.814847 1.814847 3.024474\n1.814847 -1.814847 3.024474\n1.814847 1.814847 -3.024474\nCe H\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 H\n0.250000 0.750000 0.500000 H\n0.500000 0.500000 0.000000 H\n",
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