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{
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{
"id": "mp-978921",
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"structure_string": "Tb2 B8 Ir8\n1.0\n7.643963 0.000000 0.000000\n0.000000 7.643963 0.000000\n0.000000 0.000000 3.991555\nTb B Ir\n2 8 8\ndirect\n0.500000 0.500000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.842021 0.278376 0.888571 B\n0.157979 0.721624 0.888571 B\n0.278376 0.157979 0.111429 B\n0.721624 0.842021 0.111429 B\n0.778376 0.657979 0.388571 B\n0.221624 0.342021 0.388571 B\n0.342021 0.778376 0.611429 B\n0.657979 0.221624 0.611429 B\n0.890580 0.659969 0.887185 Ir\n0.109420 0.340031 0.887185 Ir\n0.340031 0.890580 0.112815 Ir\n0.659969 0.109420 0.112815 Ir\n0.840031 0.390580 0.387185 Ir\n0.159969 0.609420 0.387185 Ir\n0.390580 0.159969 0.612815 Ir\n0.609420 0.840031 0.612815 Ir\n",
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{
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"structure_string": "Gd4 V4 Se8 O32\n1.0\n7.058584 0.000000 0.000000\n0.000000 6.836177 0.000000\n0.000000 0.294744 13.631909\nGd V Se O\n4 4 8 32\ndirect\n0.750000 0.376445 0.863503 Gd\n0.250000 0.623555 0.136497 Gd\n0.750000 0.922458 0.069127 Gd\n0.250000 0.077542 0.930873 Gd\n0.508867 0.626464 0.613773 V\n0.008867 0.373536 0.386227 V\n0.491133 0.373536 0.386227 V\n0.991133 0.626464 0.613773 V\n0.250000 0.038010 0.649173 Se\n0.750000 0.961990 0.350827 Se\n0.750000 0.450694 0.138168 Se\n0.250000 0.549306 0.861832 Se\n0.750000 0.206842 0.592682 Se\n0.250000 0.793158 0.407318 Se\n0.750000 0.893163 0.839637 Se\n0.250000 0.106837 0.160363 Se\n0.250000 0.981920 0.770534 O\n0.750000 0.018080 0.229466 O\n0.445162 0.906039 0.605375 O\n0.945162 0.093961 0.394625 O\n0.554838 0.093961 0.394625 O\n0.054838 0.906039 0.605375 O\n0.750000 0.290767 0.040996 O\n0.250000 0.709233 0.959004 O\n0.574540 0.620932 0.107703 O\n0.074540 0.379068 0.892297 O\n0.425460 0.379068 0.892297 O\n0.925460 0.620932 0.107703 O\n0.750000 0.211514 0.716567 O\n0.250000 0.788486 0.283433 O\n0.554867 0.360645 0.562321 O\n0.054867 0.639355 0.437679 O\n0.445133 0.639355 0.437679 O\n0.945133 0.360645 0.562321 O\n0.750000 0.694160 0.918999 O\n0.250000 0.305840 0.081001 O\n0.576836 0.028137 0.900706 O\n0.076836 0.971863 0.099294 O\n0.423164 0.971863 0.099294 O\n0.923164 0.028137 0.900706 O\n0.562529 0.586698 0.731028 O\n0.062529 0.413302 0.268972 O\n0.437471 0.413302 0.268972 O\n0.937471 0.586698 0.731028 O\n0.750000 0.698417 0.571908 O\n0.250000 0.301583 0.428092 O\n0.250000 0.575951 0.616874 O\n0.750000 0.424049 0.383126 O\n",
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"formula_full": "Gd4 V4 Se8 O32",
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"spacegroup": 11
},
{
"id": "mp-686312",
"created_at": "2022-09-04T14:43:51.608594Z",
"structure_string": "Na12 Zr8 Si8 P4 O48\n1.0\n8.019072 -0.000557 4.427678\n2.792410 7.533105 4.424154\n-0.091491 -0.071990 18.591467\nNa Zr Si P O\n12 8 8 4 48\ndirect\n0.273037 0.078291 0.187218 Na\n0.057123 0.306350 0.458137 Na\n0.629363 0.972233 0.272288 Na\n0.598392 0.402572 0.124782 Na\n0.313507 0.053889 0.713954 Na\n0.381770 0.606080 0.380015 Na\n0.055643 0.305082 0.957509 Na\n0.950460 0.684680 0.037394 Na\n0.597711 0.393443 0.629455 Na\n0.383213 0.602850 0.880535 Na\n0.945826 0.688786 0.537649 Na\n0.689547 0.949488 0.791474 Na\n0.149122 0.650590 0.281222 Zr\n0.644101 0.145881 0.028441 Zr\n0.154454 0.649465 0.779210 Zr\n0.349183 0.851602 0.470328 Zr\n0.644714 0.143976 0.528667 Zr\n0.849568 0.350089 0.221775 Zr\n0.347782 0.849333 0.970976 Zr\n0.856457 0.348089 0.719373 Zr\n0.247116 0.470727 0.119847 Si\n0.045031 0.956947 0.375682 Si\n0.471104 0.248158 0.366531 Si\n0.527621 0.751547 0.130149 Si\n0.248639 0.472839 0.617974 Si\n0.042389 0.955324 0.875607 Si\n0.470931 0.247131 0.868184 Si\n0.528593 0.750621 0.631190 Si\n0.954447 0.042760 0.126914 P\n0.751461 0.529740 0.380859 P\n0.955937 0.044420 0.625085 P\n0.752451 0.528599 0.879666 P\n0.109032 0.001857 0.044964 O\n0.999369 0.121285 0.290304 O\n0.070994 0.427998 0.145549 O\n0.261615 0.631686 0.026844 O\n0.108654 0.005492 0.543017 O\n0.424257 0.289821 0.112046 O\n0.236983 0.529610 0.192801 O\n0.063362 0.768555 0.375794 O\n0.006203 0.119067 0.788581 O\n0.285589 0.421001 0.361238 O\n0.432082 0.069519 0.394730 O\n0.067161 0.437666 0.645347 O\n0.478479 0.748575 0.057093 O\n0.774601 0.075494 0.122630 O\n0.360621 0.742207 0.220838 O\n0.628977 0.269204 0.272888 O\n0.236913 0.931855 0.374428 O\n0.526355 0.246415 0.439133 O\n0.264642 0.632985 0.525272 O\n0.557197 0.935980 0.103205 O\n0.711580 0.582112 0.139494 O\n0.422551 0.289848 0.611330 O\n0.242582 0.529601 0.691014 O\n0.945611 0.219217 0.124637 O\n0.059135 0.767794 0.875735 O\n0.753196 0.481662 0.310818 O\n0.589679 0.704670 0.386876 O\n0.285433 0.417995 0.860457 O\n0.434268 0.065469 0.898477 O\n0.734099 0.378626 0.468338 O\n0.474893 0.754863 0.557974 O\n0.774983 0.071701 0.624640 O\n0.365120 0.737977 0.723701 O\n0.634835 0.259830 0.776801 O\n0.234299 0.929240 0.875490 O\n0.518857 0.253746 0.941038 O\n0.923829 0.559052 0.355416 O\n0.562901 0.931281 0.605461 O\n0.710436 0.577175 0.640047 O\n0.980920 0.891431 0.210330 O\n0.942236 0.222697 0.623227 O\n0.752765 0.478202 0.811180 O\n0.588688 0.702047 0.887611 O\n0.885356 0.995686 0.463875 O\n0.739990 0.377064 0.967323 O\n0.922609 0.564392 0.852150 O\n0.989801 0.892619 0.708004 O\n0.881874 0.995250 0.963114 O\n",
"nsites": 80,
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"formula_full": "Na12 Zr8 Si8 P4 O48",
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"spacegroup": 1
},
{
"id": "mp-1191155",
"created_at": "2022-09-04T14:41:45.294588Z",
"structure_string": "Ti2 P4 Pb2 O16\n1.0\n2.616453 8.439058 0.000000\n-2.616453 8.439058 0.000000\n0.000000 3.655205 7.474984\nTi P Pb O\n2 4 2 16\ndirect\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.000000 Ti\n0.617468 0.094768 0.258094 P\n0.905232 0.382532 0.241906 P\n0.382532 0.905232 0.741906 P\n0.094768 0.617468 0.758094 P\n0.672968 0.327032 0.750000 Pb\n0.327032 0.672968 0.250000 Pb\n0.373881 0.291196 0.399672 O\n0.708804 0.626119 0.100328 O\n0.626119 0.708804 0.600328 O\n0.291196 0.373881 0.899672 O\n0.662716 0.236914 0.112682 O\n0.763086 0.337284 0.387318 O\n0.337284 0.763086 0.887318 O\n0.236914 0.662716 0.612682 O\n0.872868 0.829850 0.353613 O\n0.170150 0.127132 0.146387 O\n0.127132 0.170150 0.646387 O\n0.829850 0.872868 0.853613 O\n0.552573 0.019318 0.186382 O\n0.980682 0.447427 0.313618 O\n0.447427 0.980682 0.813618 O\n0.019318 0.552573 0.686382 O\n",
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{
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"structure_string": "Na1 Fe9 Si6 B3 H2 O31\n1.0\n8.184869 5.385379 0.000000\n-8.184869 5.385379 0.000000\n0.000000 3.613126 6.695614\nNa Fe Si B H O\n1 9 6 3 2 31\ndirect\n0.003580 0.003580 0.762551 Na\n0.551424 0.338364 0.095317 Fe\n0.226225 0.667124 0.421105 Fe\n0.996843 0.821833 0.413357 Fe\n0.189843 0.189843 0.233222 Fe\n0.772121 0.438475 0.651427 Fe\n0.338364 0.551424 0.095317 Fe\n0.821833 0.996843 0.413357 Fe\n0.667124 0.226225 0.421105 Fe\n0.438475 0.772121 0.651427 Fe\n0.623647 0.813993 0.187474 Si\n0.808602 0.187006 0.000810 Si\n0.374710 0.188218 0.811385 Si\n0.187006 0.808602 0.000810 Si\n0.813993 0.623647 0.187474 Si\n0.188218 0.374710 0.811385 Si\n0.328080 0.000802 0.434684 B\n0.673585 0.673585 0.761708 B\n0.000802 0.328080 0.434684 B\n0.999528 0.630473 0.734589 H\n0.630473 0.999528 0.734589 H\n0.727164 0.000472 0.005439 O\n0.279329 0.562230 0.644556 O\n0.719067 0.438339 0.205170 O\n0.474999 0.143725 0.353255 O\n0.326107 0.853719 0.500193 O\n0.725243 0.725243 0.113437 O\n0.998629 0.275945 0.836444 O\n0.377072 0.195858 0.022299 O\n0.177513 0.797921 0.221372 O\n0.384704 0.384704 0.218885 O\n0.000078 0.614605 0.612862 O\n0.184843 0.002431 0.448043 O\n0.717892 0.282220 0.923385 O\n0.438339 0.719067 0.205170 O\n0.195858 0.377072 0.022299 O\n0.823747 0.622173 0.398765 O\n0.012055 0.012055 0.214713 O\n0.143725 0.474999 0.353255 O\n0.672594 0.527526 0.824728 O\n0.002431 0.184843 0.448043 O\n0.817526 0.817526 0.636600 O\n0.527526 0.672594 0.824728 O\n0.853719 0.326107 0.500193 O\n0.622173 0.823747 0.398765 O\n0.797921 0.177513 0.221372 O\n0.614605 0.000078 0.612862 O\n0.000472 0.727164 0.005439 O\n0.269797 0.269797 0.737468 O\n0.562230 0.279329 0.644556 O\n0.282220 0.717892 0.923385 O\n0.275945 0.998629 0.836444 O\n",
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{
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"structure_string": "Li4 V6 O12\n1.0\n0.830946 -4.420617 2.554330\n0.831032 0.265343 -5.098342\n8.732973 4.279638 2.619887\nLi V O\n4 6 12\ndirect\n0.164101 0.826842 0.500265 Li\n0.673211 0.335926 0.999733 Li\n0.332350 0.674353 0.000020 Li\n0.825650 0.167557 0.499990 Li\n0.250443 0.249718 0.750003 V\n0.587617 0.912372 0.749932 V\n0.914636 0.585458 0.749945 V\n0.749906 0.750007 0.250016 V\n0.084951 0.414936 0.250039 V\n0.414850 0.085056 0.250060 V\n0.402621 0.402964 0.141782 O\n0.889078 0.875395 0.641337 O\n0.096943 0.097262 0.358271 O\n0.624719 0.611085 0.858608 O\n0.037656 0.699947 0.141773 O\n0.549986 0.206383 0.641852 O\n0.699345 0.037226 0.141249 O\n0.191065 0.545580 0.641119 O\n0.799966 0.462232 0.358271 O\n0.293664 0.950054 0.858130 O\n0.462699 0.800559 0.358800 O\n0.954543 0.309089 0.858805 O\n",
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{
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"structure_string": "Ba4 Nd8 O16\n1.0\n3.633685 0.000000 0.000000\n0.000000 10.743190 0.000000\n0.000000 0.000000 12.604090\nBa Nd O\n4 8 16\ndirect\n0.750000 0.748397 0.852958 Ba\n0.250000 0.251603 0.147042 Ba\n0.750000 0.248397 0.647042 Ba\n0.250000 0.751603 0.352958 Ba\n0.250000 0.424098 0.887824 Nd\n0.750000 0.575902 0.112176 Nd\n0.250000 0.924098 0.612176 Nd\n0.750000 0.075902 0.387824 Nd\n0.750000 0.078923 0.888610 Nd\n0.250000 0.921077 0.111390 Nd\n0.750000 0.578923 0.611390 Nd\n0.250000 0.421077 0.388610 Nd\n0.250000 0.428951 0.576145 O\n0.750000 0.571049 0.423855 O\n0.250000 0.928951 0.923855 O\n0.750000 0.071049 0.076145 O\n0.250000 0.515307 0.217205 O\n0.750000 0.484693 0.782795 O\n0.250000 0.015307 0.282795 O\n0.750000 0.984693 0.717205 O\n0.250000 0.121560 0.518724 O\n0.750000 0.878440 0.481276 O\n0.250000 0.621560 0.981276 O\n0.750000 0.378440 0.018724 O\n0.750000 0.288573 0.330621 O\n0.250000 0.711427 0.669379 O\n0.750000 0.788573 0.169379 O\n0.250000 0.211427 0.830621 O\n",
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{
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"structure_string": "Ba2 Mg1 Mo4 P8 O28\n1.0\n7.778332 0.016601 1.401496\n-0.092850 7.830074 1.475113\n0.070444 0.166355 10.393276\nBa Mg Mo P O\n2 1 4 8 28\ndirect\n0.005176 0.508060 0.052283 Ba\n0.488063 0.986461 0.541140 Ba\n0.826609 0.389074 0.755767 Mg\n0.992868 0.991275 0.487667 Mo\n0.023526 0.013029 0.002419 Mo\n0.466102 0.546932 0.248337 Mo\n0.466594 0.451370 0.769218 Mo\n0.819196 0.717621 0.315304 P\n0.272733 0.193814 0.194727 P\n0.164374 0.262083 0.663098 P\n0.775373 0.802290 0.806595 P\n0.725220 0.358004 0.461862 P\n0.638928 0.262625 0.057973 P\n0.246495 0.637165 0.532480 P\n0.387464 0.760990 0.946303 P\n0.959636 0.748600 0.192629 O\n0.212955 0.056442 0.319218 O\n0.017907 0.238611 0.785228 O\n0.803791 0.924308 0.668821 O\n0.634811 0.727081 0.289969 O\n0.270495 0.378209 0.219447 O\n0.344767 0.233461 0.692163 O\n0.817804 0.614079 0.801019 O\n0.832868 0.822593 0.421535 O\n0.175904 0.192296 0.080196 O\n0.141923 0.159478 0.558678 O\n0.857146 0.853291 0.913926 O\n0.851227 0.511271 0.377144 O\n0.476419 0.149293 0.146651 O\n0.415889 0.741950 0.088650 O\n0.277532 0.644966 0.384001 O\n0.621407 0.292820 0.908269 O\n0.703534 0.370442 0.610679 O\n0.333064 0.588165 0.916666 O\n0.408491 0.629656 0.596245 O\n0.643899 0.434129 0.105236 O\n0.129933 0.466820 0.604413 O\n0.258960 0.897508 0.907427 O\n0.145456 0.791571 0.570597 O\n0.802775 0.167421 0.079516 O\n0.812264 0.191048 0.435491 O\n0.564702 0.819994 0.840018 O\n0.552391 0.365374 0.413495 O\n",
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"formula_full": "Ba2 Mg1 Mo4 P8 O28",
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},
{
"id": "mp-1102268",
"created_at": "2022-09-04T14:39:28.558212Z",
"structure_string": "Y4 Si4 Ir4\n1.0\n4.238546 0.000000 0.000000\n0.000000 6.866414 0.000000\n0.000000 0.000000 7.505181\nY Si Ir\n4 4 4\ndirect\n0.250000 0.003845 0.312679 Y\n0.250000 0.503845 0.187321 Y\n0.750000 0.996155 0.687321 Y\n0.750000 0.496155 0.812679 Y\n0.250000 0.297780 0.608777 Si\n0.250000 0.797780 0.891223 Si\n0.750000 0.702220 0.391223 Si\n0.750000 0.202220 0.108777 Si\n0.250000 0.157148 0.933661 Ir\n0.250000 0.657148 0.566339 Ir\n0.750000 0.842852 0.066339 Ir\n0.750000 0.342852 0.433661 Ir\n",
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"elements": [
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],
"chemical_system": "Ir-Si-Y",
"density": 9.402692767907618,
"density_atomic": 0.05493804361131435,
"volume": 218.42787276699875,
"volume_molar": 10.961694964251976,
"formula_full": "Y4 Si4 Ir4",
"formula_reduced": "YSiIr",
"formula_anonymous": "ABC",
"energy": -95.72820629,
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"updated_at": "2021-11-28T01:34:43.053000Z",
"spacegroup": 62
},
{
"id": "mp-20171",
"created_at": "2022-09-04T14:45:56.554663Z",
"structure_string": "Pu1 Si2 Ni2\n1.0\n-1.978715 1.978715 4.818899\n1.978715 -1.978715 4.818899\n1.978715 1.978715 -4.818899\nPu Si Ni\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Pu\n0.625263 0.625263 0.000000 Si\n0.374737 0.374737 0.000000 Si\n0.250000 0.750000 0.500000 Ni\n0.750000 0.250000 0.500000 Ni\n",
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"density": 9.1873738909729,
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"volume": 75.4699925889404,
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"formula_full": "Pu1 Si2 Ni2",
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{
"id": "mp-1273488",
"created_at": "2022-09-04T14:42:03.268544Z",
"structure_string": "Mg4 Mn8 O16\n1.0\n6.011495 0.018273 0.014445\n-2.990370 5.266391 0.016350\n-2.987963 -1.723621 9.883381\nMg Mn O\n4 8 16\ndirect\n0.007742 0.518255 0.506541 Mg\n0.990782 0.017708 0.005167 Mg\n0.372232 0.442609 0.812550 Mg\n0.378755 0.935080 0.313151 Mg\n0.756282 0.865932 0.620618 Mn\n0.750079 0.351966 0.118634 Mn\n0.367557 0.938797 0.813003 Mn\n0.367526 0.685835 0.061019 Mn\n0.875069 0.445701 0.813481 Mn\n0.380384 0.433155 0.313855 Mn\n0.381890 0.191573 0.561796 Mn\n0.876842 0.928990 0.311586 Mn\n0.602394 0.071973 0.669658 O\n0.601596 0.533105 0.200742 O\n0.118322 0.818252 0.938206 O\n0.167932 0.326871 0.442247 O\n0.167957 0.087190 0.682433 O\n0.169317 0.565009 0.198059 O\n0.608508 0.290679 0.910629 O\n0.617248 0.784822 0.413560 O\n0.611520 0.518479 0.686659 O\n0.619854 0.010402 0.192605 O\n0.123911 0.353969 0.933957 O\n0.140581 0.858114 0.437847 O\n0.132867 0.588530 0.708641 O\n0.136666 0.080967 0.211174 O\n0.583050 0.802710 0.936941 O\n0.593140 0.303322 0.435240 O\n",
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"volume": 313.9071374269499,
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"formula_full": "Mg4 Mn8 O16",
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{
"id": "mp-1370060",
"created_at": "2022-09-04T14:41:23.154347Z",
"structure_string": "Ti8 Zn4 O16\n1.0\n2.951332 0.000000 0.000000\n0.000000 9.470970 0.000000\n0.000000 0.000000 10.829698\nTi Zn O\n8 4 16\ndirect\n0.750000 0.413305 0.599259 Ti\n0.250000 0.086695 0.099259 Ti\n0.750000 0.913305 0.900741 Ti\n0.250000 0.586695 0.400741 Ti\n0.250000 0.563170 0.879720 Ti\n0.750000 0.436830 0.120280 Ti\n0.250000 0.063170 0.620280 Ti\n0.750000 0.936830 0.379720 Ti\n0.250000 0.254630 0.862211 Zn\n0.750000 0.745370 0.137789 Zn\n0.250000 0.754630 0.637789 Zn\n0.750000 0.245370 0.362211 Zn\n0.750000 0.917516 0.570102 O\n0.250000 0.082484 0.429898 O\n0.750000 0.417516 0.929898 O\n0.250000 0.582484 0.070102 O\n0.750000 0.036199 0.218892 O\n0.250000 0.963801 0.781108 O\n0.750000 0.536199 0.281108 O\n0.250000 0.463801 0.718892 O\n0.750000 0.615593 0.532219 O\n0.250000 0.384407 0.467781 O\n0.750000 0.115593 0.967781 O\n0.250000 0.884407 0.032219 O\n0.250000 0.795084 0.362203 O\n0.750000 0.204916 0.637797 O\n0.750000 0.704916 0.862203 O\n0.250000 0.295084 0.137797 O\n",
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}
]
}