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{
"id": "mp-1202543",
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"structure_string": "Na4 H48 Ru4 C16 S8 Cl16 O8\n1.0\n8.198531 0.000000 0.000000\n0.000000 12.083532 0.000000\n0.000000 2.066894 13.829212\nNa H Ru C S Cl O\n4 48 4 16 8 16 8\ndirect\n0.002715 0.643505 0.515042 Na\n0.502715 0.356495 0.984958 Na\n0.997285 0.356495 0.484958 Na\n0.497285 0.643505 0.015042 Na\n0.228691 0.692585 0.256841 H\n0.728691 0.307415 0.243159 H\n0.771309 0.307415 0.743159 H\n0.271309 0.692585 0.756841 H\n0.446803 0.685936 0.273986 H\n0.946803 0.314064 0.226014 H\n0.553197 0.314064 0.726014 H\n0.053197 0.685936 0.773986 H\n0.319027 0.737772 0.362737 H\n0.819027 0.262228 0.137263 H\n0.680973 0.262228 0.637263 H\n0.180973 0.737772 0.862737 H\n0.250641 0.488766 0.220620 H\n0.750641 0.511234 0.279380 H\n0.749359 0.511234 0.779380 H\n0.249359 0.488766 0.720620 H\n0.307771 0.371190 0.309626 H\n0.807771 0.628810 0.190374 H\n0.692229 0.628810 0.690374 H\n0.192229 0.371190 0.809626 H\n0.461275 0.466997 0.254806 H\n0.961275 0.533003 0.245194 H\n0.538725 0.533003 0.745194 H\n0.038725 0.466997 0.754806 H\n0.813133 0.847235 0.786362 H\n0.313133 0.152765 0.713638 H\n0.186867 0.152765 0.213638 H\n0.686867 0.847235 0.286362 H\n0.823494 0.994208 0.737653 H\n0.323494 0.005792 0.762347 H\n0.176506 0.005792 0.262347 H\n0.676506 0.994208 0.237653 H\n0.007398 0.913304 0.752425 H\n0.507398 0.086696 0.747575 H\n0.992602 0.086696 0.247575 H\n0.492602 0.913304 0.252425 H\n0.581999 0.835975 0.665102 H\n0.081999 0.164025 0.834898 H\n0.418001 0.164025 0.334898 H\n0.918001 0.835975 0.165102 H\n0.608312 0.851063 0.535834 H\n0.108312 0.148937 0.964166 H\n0.391688 0.148937 0.464166 H\n0.891688 0.851063 0.035834 H\n0.604029 0.973328 0.594546 H\n0.104029 0.026672 0.905454 H\n0.395971 0.026672 0.405454 H\n0.895971 0.973328 0.094546 H\n0.500000 0.500000 0.500000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.327797 0.679176 0.310109 C\n0.827797 0.320824 0.189891 C\n0.672203 0.320824 0.689891 C\n0.172203 0.679176 0.810109 C\n0.334645 0.458346 0.279841 C\n0.834645 0.541654 0.220159 C\n0.665355 0.541654 0.720159 C\n0.165355 0.458346 0.779841 C\n0.876704 0.911491 0.736180 C\n0.376704 0.088509 0.763820 C\n0.123296 0.088509 0.263820 C\n0.623296 0.911491 0.236180 C\n0.639693 0.885204 0.601882 C\n0.139693 0.114796 0.898118 C\n0.360307 0.114796 0.398118 C\n0.860307 0.885204 0.101882 C\n0.306527 0.540477 0.374946 S\n0.806527 0.459523 0.125054 S\n0.693473 0.459523 0.625054 S\n0.193473 0.540477 0.874946 S\n0.857084 0.875280 0.616662 S\n0.357084 0.124720 0.883338 S\n0.142916 0.124720 0.383338 S\n0.642916 0.875280 0.116662 S\n0.678386 0.643147 0.427721 Cl\n0.178386 0.356853 0.072279 Cl\n0.321614 0.356853 0.572279 Cl\n0.821614 0.643147 0.927721 Cl\n0.645946 0.364172 0.426877 Cl\n0.145946 0.635828 0.073123 Cl\n0.354054 0.635828 0.573123 Cl\n0.854054 0.364172 0.926877 Cl\n0.235836 0.929570 0.584723 Cl\n0.735836 0.070430 0.915277 Cl\n0.764164 0.070430 0.415277 Cl\n0.264164 0.929570 0.084723 Cl\n0.981758 0.144356 0.599638 Cl\n0.481758 0.855644 0.900362 Cl\n0.018242 0.855644 0.400362 Cl\n0.518242 0.144356 0.099638 Cl\n0.130148 0.528251 0.405203 O\n0.630148 0.471749 0.094797 O\n0.869852 0.471749 0.594797 O\n0.369852 0.528251 0.905203 O\n0.900447 0.754181 0.624695 O\n0.400447 0.245819 0.875305 O\n0.099553 0.245819 0.375305 O\n0.599553 0.754181 0.124695 O\n",
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"density": 2.046618195710794,
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"volume_molar": 7.9331366855824035,
"formula_full": "Na4 H48 Ru4 C16 S8 Cl16 O8",
"formula_reduced": "NaH12RuC4S2(Cl2O)2",
"formula_anonymous": "ABC2D2E4F4G12",
"energy": -518.14057152,
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"updated_at": "2021-11-28T01:36:36.520000Z",
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},
{
"id": "mp-1205167",
"created_at": "2022-09-04T14:45:25.465433Z",
"structure_string": "Na12 Li4 Y12 P12 C4 O60 F8\n1.0\n11.247976 0.000000 0.000000\n0.000000 11.247976 0.000000\n0.000000 0.000000 11.247976\nNa Li Y P C O F\n12 4 12 12 4 60 8\ndirect\n0.334541 0.334541 0.009953 Na\n0.334541 0.665459 0.990047 Na\n0.665459 0.665459 0.009953 Na\n0.665459 0.334541 0.990047 Na\n0.990047 0.665459 0.334541 Na\n0.990047 0.334541 0.665459 Na\n0.009953 0.334541 0.334541 Na\n0.009953 0.665459 0.665459 Na\n0.665459 0.990047 0.334541 Na\n0.665459 0.009953 0.665459 Na\n0.334541 0.009953 0.334541 Na\n0.334541 0.990047 0.665459 Na\n0.802175 0.802175 0.802175 Li\n0.802175 0.197825 0.197825 Li\n0.197825 0.197825 0.802175 Li\n0.197825 0.802175 0.197825 Li\n0.684245 0.000000 0.000000 Y\n0.315755 0.000000 0.000000 Y\n0.000000 0.684245 0.000000 Y\n0.000000 0.315755 0.000000 Y\n0.000000 0.000000 0.684245 Y\n0.000000 0.000000 0.315755 Y\n0.500000 0.500000 0.745634 Y\n0.500000 0.500000 0.254366 Y\n0.500000 0.745634 0.500000 Y\n0.500000 0.254366 0.500000 Y\n0.745634 0.500000 0.500000 Y\n0.254366 0.500000 0.500000 Y\n0.484876 0.186250 0.813750 P\n0.484876 0.813750 0.186250 P\n0.515124 0.813750 0.813750 P\n0.515124 0.186250 0.186250 P\n0.813750 0.515124 0.813750 P\n0.813750 0.484876 0.186250 P\n0.186250 0.484876 0.813750 P\n0.186250 0.515124 0.186250 P\n0.813750 0.186250 0.484876 P\n0.813750 0.813750 0.515124 P\n0.186250 0.813750 0.484876 P\n0.186250 0.186250 0.515124 P\n0.882740 0.117260 0.882740 C\n0.882740 0.882740 0.117260 C\n0.117260 0.882740 0.882740 C\n0.117260 0.117260 0.117260 C\n0.145208 0.357832 0.854792 O\n0.145208 0.642168 0.145208 O\n0.854792 0.642168 0.854792 O\n0.854792 0.357832 0.145208 O\n0.500230 0.680548 0.844912 O\n0.500230 0.319452 0.155088 O\n0.499770 0.319452 0.844912 O\n0.499770 0.680548 0.155088 O\n0.499770 0.155088 0.680548 O\n0.499770 0.844912 0.319452 O\n0.500230 0.844912 0.680548 O\n0.500230 0.155088 0.319452 O\n0.844912 0.500230 0.680548 O\n0.844912 0.499770 0.319452 O\n0.155088 0.499770 0.680548 O\n0.155088 0.500230 0.319452 O\n0.680548 0.500230 0.844912 O\n0.680548 0.499770 0.155088 O\n0.319452 0.499770 0.844912 O\n0.319452 0.500230 0.155088 O\n0.357832 0.145208 0.854792 O\n0.357832 0.854792 0.145208 O\n0.642168 0.854792 0.854792 O\n0.642168 0.145208 0.145208 O\n0.883438 0.418504 0.883438 O\n0.883438 0.581496 0.116562 O\n0.116562 0.581496 0.883438 O\n0.116562 0.418504 0.116562 O\n0.581496 0.116562 0.883438 O\n0.581496 0.883438 0.116562 O\n0.418504 0.883438 0.883438 O\n0.418504 0.116562 0.116562 O\n0.155088 0.680548 0.499770 O\n0.155088 0.319452 0.500230 O\n0.844912 0.319452 0.499770 O\n0.844912 0.680548 0.500230 O\n0.680548 0.155088 0.499770 O\n0.680548 0.844912 0.500230 O\n0.319452 0.844912 0.499770 O\n0.319452 0.155088 0.500230 O\n0.854792 0.145208 0.357832 O\n0.854792 0.854792 0.642168 O\n0.145208 0.854792 0.357832 O\n0.145208 0.145208 0.642168 O\n0.883438 0.116562 0.581496 O\n0.883438 0.883438 0.418504 O\n0.116562 0.883438 0.581496 O\n0.116562 0.116562 0.418504 O\n0.836481 0.836481 0.022702 O\n0.836481 0.163519 0.977298 O\n0.163519 0.163519 0.022702 O\n0.163519 0.836481 0.977298 O\n0.977298 0.836481 0.163519 O\n0.977298 0.163519 0.836481 O\n0.022702 0.163519 0.163519 O\n0.022702 0.836481 0.836481 O\n0.836481 0.022702 0.836481 O\n0.836481 0.977298 0.163519 O\n0.163519 0.977298 0.836481 O\n0.163519 0.022702 0.163519 O\n0.617467 0.617467 0.617467 F\n0.617467 0.382533 0.382533 F\n0.382533 0.382533 0.617467 F\n0.382533 0.617467 0.382533 F\n0.611407 0.611407 0.388593 F\n0.611407 0.388593 0.611407 F\n0.388593 0.388593 0.388593 F\n0.388593 0.611407 0.611407 F\n",
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{
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"created_at": "2022-09-04T14:45:54.952542Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n14.306928 0.000000 0.000000\n0.000000 7.111001 0.000000\n0.000000 5.227546 17.151587\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.036899 0.108814 0.246671 H\n0.215526 0.416119 0.670997 H\n0.189421 0.572482 0.369141 H\n0.463101 0.108814 0.746671 H\n0.629766 0.055907 0.291548 H\n0.810579 0.427518 0.630859 H\n0.167768 0.158544 0.211987 H\n0.784474 0.583881 0.329003 H\n0.370234 0.944093 0.708452 H\n0.308133 0.489601 0.697168 H\n0.808133 0.510399 0.802832 H\n0.877141 0.185443 0.201050 H\n0.536899 0.891186 0.253329 H\n0.832232 0.841456 0.788013 H\n0.715526 0.583881 0.829003 H\n0.129766 0.944093 0.208452 H\n0.755488 0.044588 0.585043 H\n0.377141 0.814557 0.298950 H\n0.244512 0.955412 0.414957 H\n0.284474 0.416119 0.170997 H\n0.963101 0.891186 0.753329 H\n0.689421 0.427518 0.130859 H\n0.255488 0.955412 0.914957 H\n0.691867 0.510399 0.302832 H\n0.310579 0.572482 0.869141 H\n0.122859 0.814557 0.798950 H\n0.667768 0.841456 0.288013 H\n0.870234 0.055907 0.791548 H\n0.622859 0.185443 0.701050 H\n0.744512 0.044588 0.085043 H\n0.191867 0.489601 0.197168 H\n0.332232 0.158544 0.711987 H\n0.860851 0.499190 0.584912 C\n0.655623 0.152469 0.893590 C\n0.844377 0.152469 0.393590 C\n0.344377 0.847531 0.106410 C\n0.360851 0.500810 0.915088 C\n0.139149 0.500810 0.415088 C\n0.155623 0.847531 0.606410 C\n0.639149 0.499190 0.084912 C\n0.646688 0.189383 0.423431 S\n0.679693 0.999643 0.634469 S\n0.353312 0.810617 0.576569 S\n0.853312 0.189383 0.923431 S\n0.179693 0.000357 0.865531 S\n0.320307 0.000357 0.365531 S\n0.146688 0.810617 0.076569 S\n0.820307 0.999643 0.134469 S\n0.817844 0.177672 0.167443 N\n0.182156 0.822328 0.832557 N\n0.682156 0.177672 0.667443 N\n0.317844 0.822328 0.332557 N\n0.228224 0.369642 0.201382 O\n0.950387 0.551861 0.258266 O\n0.623433 0.951992 0.265861 O\n0.771776 0.630358 0.798618 O\n0.398961 0.029868 0.418757 O\n0.548420 0.727970 0.478356 O\n0.048420 0.272030 0.021644 O\n0.132792 0.736161 0.165140 O\n0.605479 0.607557 0.519982 O\n0.898961 0.970132 0.081243 O\n0.601039 0.970132 0.581243 O\n0.101039 0.029868 0.918757 O\n0.728224 0.630358 0.298618 O\n0.451580 0.272030 0.521644 O\n0.123433 0.048008 0.234139 O\n0.049613 0.448139 0.741734 O\n0.950767 0.719539 0.265139 O\n0.394521 0.392443 0.480018 O\n0.549233 0.719539 0.765139 O\n0.271776 0.369642 0.701382 O\n0.450767 0.280461 0.234861 O\n0.367208 0.736161 0.665140 O\n0.894521 0.607557 0.019982 O\n0.549613 0.551861 0.758266 O\n0.049233 0.280461 0.734861 O\n0.876567 0.951992 0.765861 O\n0.951580 0.727970 0.978356 O\n0.632792 0.263839 0.334860 O\n0.867208 0.263839 0.834860 O\n0.450387 0.448139 0.241734 O\n0.376567 0.048008 0.734139 O\n0.105479 0.392443 0.980018 O\n0.562270 0.385405 0.088185 F\n0.972262 0.159868 0.259280 F\n0.611343 0.676383 0.091907 F\n0.178667 0.469381 0.487019 F\n0.663487 0.977324 0.881137 F\n0.111343 0.323617 0.408093 F\n0.336513 0.022676 0.118863 F\n0.472262 0.840132 0.240720 F\n0.678667 0.530619 0.012981 F\n0.437730 0.614595 0.911815 F\n0.027738 0.840132 0.740720 F\n0.062270 0.614595 0.411815 F\n0.901513 0.121683 0.454497 F\n0.098487 0.878317 0.545503 F\n0.388657 0.323617 0.908093 F\n0.163487 0.022676 0.618863 F\n0.836513 0.977324 0.381137 F\n0.527738 0.159868 0.759280 F\n0.937730 0.385405 0.588185 F\n0.321333 0.469381 0.987019 F\n0.401513 0.878317 0.045503 F\n0.821333 0.530619 0.512981 F\n0.598487 0.121683 0.954497 F\n0.888657 0.676383 0.591907 F\n",
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"formula_full": "Mg2 H32 C8 S8 N4 O32 F24",
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{
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{
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},
{
"id": "mp-1210325",
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"structure_string": "Na8 Zr4 Ti2 Mn2 Si8 O32 F4\n1.0\n7.192017 0.000000 0.000000\n0.000000 5.663980 0.000000\n0.000000 4.145941 18.265541\nNa Zr Ti Mn Si O F\n8 4 2 2 8 32 4\ndirect\n0.653396 0.000000 0.750000 Na\n0.346604 0.000000 0.250000 Na\n0.886366 0.703165 0.929057 Na\n0.113634 0.296835 0.070943 Na\n0.886366 0.296835 0.570943 Na\n0.113634 0.703165 0.429057 Na\n0.889497 0.500000 0.750000 Na\n0.110503 0.500000 0.250000 Na\n0.378419 0.697347 0.924728 Zr\n0.621581 0.302653 0.075272 Zr\n0.378419 0.302653 0.575272 Zr\n0.621581 0.697347 0.424728 Zr\n0.392473 0.500000 0.750000 Ti\n0.607527 0.500000 0.250000 Ti\n0.152877 0.000000 0.750000 Mn\n0.847123 0.000000 0.250000 Mn\n0.658469 0.778934 0.604396 Si\n0.341531 0.221066 0.395604 Si\n0.658469 0.221066 0.895604 Si\n0.341531 0.778934 0.104396 Si\n0.886224 0.778343 0.105327 Si\n0.113776 0.221657 0.894673 Si\n0.886224 0.221657 0.394673 Si\n0.113776 0.778343 0.605327 Si\n0.593155 0.597713 0.550986 O\n0.406845 0.402287 0.449014 O\n0.593155 0.402287 0.949014 O\n0.406845 0.597713 0.050986 O\n0.173939 0.943433 0.932717 O\n0.826061 0.056567 0.067283 O\n0.173939 0.056567 0.567283 O\n0.826061 0.943433 0.432717 O\n0.595437 0.940818 0.922734 O\n0.404563 0.059182 0.077266 O\n0.595437 0.059182 0.577266 O\n0.404563 0.940818 0.422734 O\n0.824080 0.580417 0.058823 O\n0.175920 0.419583 0.941177 O\n0.824080 0.419583 0.441177 O\n0.175920 0.580417 0.558823 O\n0.372317 0.731433 0.814135 O\n0.627683 0.268567 0.185865 O\n0.372317 0.268567 0.685865 O\n0.627683 0.731433 0.314135 O\n0.885420 0.764491 0.610390 O\n0.114580 0.235509 0.389610 O\n0.885420 0.235509 0.889610 O\n0.114580 0.764491 0.110390 O\n0.584575 0.676395 0.688474 O\n0.415425 0.323605 0.311526 O\n0.584575 0.323605 0.811526 O\n0.415425 0.676395 0.188474 O\n0.810308 0.712900 0.190390 O\n0.189692 0.287100 0.809610 O\n0.810308 0.287100 0.309610 O\n0.189692 0.712900 0.690390 O\n0.920971 0.804045 0.807100 F\n0.079029 0.195955 0.192900 F\n0.920971 0.195955 0.692900 F\n0.079029 0.804045 0.307100 F\n",
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},
{
"id": "mp-1204309",
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"structure_string": "Sb4 H32 C8 S8 Br12 N16 O4\n1.0\n6.093304 -6.280421 0.000000\n6.093304 6.280421 0.000000\n0.000000 0.000000 20.008588\nSb H C S Br N O\n4 32 8 8 12 16 4\ndirect\n0.910268 0.910268 0.095560 Sb\n0.089732 0.089732 0.904440 Sb\n0.589732 0.589732 0.595560 Sb\n0.410268 0.410268 0.404440 Sb\n0.376537 0.008853 0.073143 H\n0.991147 0.623463 0.926857 H\n0.491147 0.123463 0.573143 H\n0.876537 0.508853 0.426857 H\n0.623463 0.991147 0.926857 H\n0.008853 0.376537 0.073143 H\n0.508853 0.876537 0.426857 H\n0.123463 0.491147 0.573143 H\n0.543944 0.123443 0.076848 H\n0.876557 0.456056 0.923152 H\n0.376557 0.956056 0.576848 H\n0.043944 0.623443 0.423152 H\n0.456056 0.876557 0.923152 H\n0.123443 0.543944 0.076848 H\n0.623443 0.043944 0.423152 H\n0.956056 0.376557 0.576848 H\n0.346563 0.802158 0.148066 H\n0.197842 0.653437 0.851934 H\n0.697842 0.153437 0.648066 H\n0.846563 0.302158 0.351934 H\n0.653437 0.197842 0.851934 H\n0.802158 0.346563 0.148066 H\n0.302158 0.846563 0.351934 H\n0.153437 0.697842 0.648066 H\n0.494020 0.762764 0.203655 H\n0.237236 0.505980 0.796345 H\n0.737236 0.005980 0.703655 H\n0.994020 0.262764 0.296345 H\n0.505980 0.237236 0.796345 H\n0.762764 0.494020 0.203655 H\n0.262764 0.994020 0.296345 H\n0.005980 0.737236 0.703655 H\n0.533561 0.949338 0.143847 C\n0.050662 0.466439 0.856153 C\n0.550662 0.966439 0.643847 C\n0.033561 0.449338 0.356153 C\n0.466439 0.050662 0.856153 C\n0.949338 0.533561 0.143847 C\n0.449338 0.033561 0.356153 C\n0.966439 0.550662 0.643847 C\n0.708409 0.999821 0.181009 S\n0.000179 0.291591 0.818991 S\n0.500179 0.791591 0.681009 S\n0.208409 0.499821 0.318991 S\n0.291591 0.000179 0.818991 S\n0.999821 0.708409 0.181009 S\n0.499821 0.208409 0.318991 S\n0.791591 0.500179 0.681009 S\n0.083307 0.083307 0.191436 Br\n0.916693 0.916693 0.808564 Br\n0.416693 0.416693 0.691436 Br\n0.583307 0.583307 0.308564 Br\n0.715599 0.715599 0.033297 Br\n0.284401 0.284401 0.966703 Br\n0.784401 0.784401 0.533297 Br\n0.215599 0.215599 0.466703 Br\n0.182148 0.817852 0.000000 Br\n0.682148 0.317852 0.500000 Br\n0.817852 0.182148 0.000000 Br\n0.317852 0.682148 0.500000 Br\n0.479759 0.033906 0.094838 N\n0.966094 0.520241 0.905162 N\n0.466094 0.020241 0.594838 N\n0.979759 0.533906 0.405162 N\n0.520241 0.966094 0.905162 N\n0.033906 0.479759 0.094838 N\n0.533906 0.979759 0.405162 N\n0.020241 0.466094 0.594838 N\n0.451792 0.830263 0.167145 N\n0.169737 0.548208 0.832855 N\n0.669737 0.048208 0.667145 N\n0.951792 0.330263 0.332855 N\n0.548208 0.169737 0.832855 N\n0.830263 0.451792 0.167145 N\n0.330263 0.951792 0.332855 N\n0.048208 0.669737 0.667145 N\n0.435493 0.435493 0.139984 O\n0.564507 0.564507 0.860016 O\n0.064507 0.064507 0.639984 O\n0.935493 0.935493 0.360016 O\n",
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"formula_full": "Sb4 H32 C8 S8 Br12 N16 O4",
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},
{
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}