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{
"id": "mp-1228202",
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"structure_string": "Ba4 Pr1 Nd1 Cu6 O14\n1.0\n3.889567 0.000000 0.000000\n0.000000 3.959351 0.000000\n0.000000 0.000000 23.802181\nBa Pr Nd Cu O\n4 1 1 6 14\ndirect\n0.500000 0.500000 0.839769 Ba\n0.500000 0.500000 0.339637 Ba\n0.500000 0.500000 0.160231 Ba\n0.500000 0.500000 0.660363 Ba\n0.500000 0.500000 0.500000 Pr\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.923055 Cu\n0.000000 0.000000 0.422553 Cu\n0.000000 0.000000 0.076945 Cu\n0.000000 0.000000 0.577447 Cu\n0.000000 0.000000 0.750028 Cu\n0.000000 0.000000 0.249972 Cu\n0.000000 0.500000 0.935854 O\n0.000000 0.500000 0.434939 O\n0.000000 0.500000 0.064146 O\n0.000000 0.500000 0.565061 O\n0.000000 0.000000 0.829021 O\n0.000000 0.000000 0.328879 O\n0.000000 0.000000 0.170979 O\n0.000000 0.000000 0.671121 O\n0.000000 0.500000 0.750062 O\n0.000000 0.500000 0.249938 O\n0.500000 0.000000 0.936337 O\n0.500000 0.000000 0.435443 O\n0.500000 0.000000 0.063663 O\n0.500000 0.000000 0.564557 O\n",
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{
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"structure_string": "Li6 Mn1 V1 P2 C2 O14\n1.0\n0.477684 4.984407 0.000224\n-0.000550 0.000348 6.601329\n8.563596 0.141059 -0.000704\nLi Mn V P C O\n6 1 1 2 2 14\ndirect\n0.794297 0.250005 0.104399 Li\n0.202876 0.749999 0.895910 Li\n0.267295 0.024141 0.274623 Li\n0.267219 0.475741 0.274702 Li\n0.733723 0.523270 0.724863 Li\n0.733706 0.976821 0.724896 Li\n0.218286 0.249978 0.663128 Mn\n0.791947 0.750015 0.327133 V\n0.732621 0.249993 0.409031 P\n0.267057 0.750006 0.589666 P\n0.671231 0.750020 0.037688 C\n0.327075 0.249985 0.964943 C\n0.919814 0.749957 0.067504 O\n0.394502 0.249985 0.107300 O\n0.487696 0.750090 0.159091 O\n0.168769 0.749899 0.425593 O\n0.418113 0.249966 0.425643 O\n0.581607 0.750020 0.569303 O\n0.821562 0.250081 0.575800 O\n0.512806 0.249966 0.844701 O\n0.606161 0.750026 0.895478 O\n0.078568 0.250008 0.938010 O\n0.842740 0.066437 0.307460 O\n0.842595 0.433521 0.307445 O\n0.158807 0.933715 0.692829 O\n0.158927 0.566355 0.692862 O\n",
"nsites": 26,
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"elements": [
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],
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"density_atomic": 0.09241839563285963,
"volume": 281.3292724025132,
"volume_molar": 6.516171070447377,
"formula_full": "Li6 Mn1 V1 P2 C2 O14",
"formula_reduced": "Li6MnVP2(CO7)2",
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"spacegroup": 6
},
{
"id": "mp-14763",
"created_at": "2022-09-04T14:42:19.812152Z",
"structure_string": "Ca6 Mn2 N6\n1.0\n4.197421 -5.134627 0.000000\n4.197421 5.134627 0.000000\n0.000000 0.000000 5.036775\nCa Mn N\n6 2 6\ndirect\n0.671466 0.904324 0.750000 Ca\n0.392476 0.607524 0.250000 Ca\n0.904324 0.671466 0.250000 Ca\n0.607524 0.392476 0.750000 Ca\n0.328534 0.095676 0.250000 Ca\n0.095676 0.328534 0.750000 Ca\n0.800645 0.199355 0.250000 Mn\n0.199355 0.800645 0.750000 Mn\n0.681923 0.933385 0.250000 N\n0.374256 0.625744 0.750000 N\n0.625744 0.374256 0.250000 N\n0.933385 0.681923 0.750000 N\n0.318077 0.066615 0.750000 N\n0.066615 0.318077 0.250000 N\n",
"nsites": 14,
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],
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"volume": 217.10707563220691,
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"formula_full": "Ca6 Mn2 N6",
"formula_reduced": "Ca3MnN3",
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},
{
"id": "mp-1045571",
"created_at": "2022-09-04T14:42:19.487255Z",
"structure_string": "Al2 Ni6 Se4 Cl2 O16\n1.0\n5.589556 0.000000 0.000000\n0.000000 8.024171 0.000000\n0.000000 0.000000 9.640813\nAl Ni Se Cl O\n2 6 4 2 16\ndirect\n0.500000 0.647772 0.000000 Al\n0.000000 0.352228 0.500000 Al\n0.250000 0.500000 0.750000 Ni\n0.250000 0.500000 0.250000 Ni\n0.750000 0.500000 0.750000 Ni\n0.000000 0.730721 0.500000 Ni\n0.500000 0.269279 0.000000 Ni\n0.750000 0.500000 0.250000 Ni\n0.000000 0.861818 0.831293 Se\n0.500000 0.138182 0.668707 Se\n0.000000 0.861818 0.168707 Se\n0.500000 0.138182 0.331293 Se\n0.500000 0.680354 0.500000 Cl\n0.000000 0.319646 0.000000 Cl\n0.500000 0.466066 0.877940 O\n0.500000 0.101439 0.841514 O\n0.000000 0.898561 0.341514 O\n0.249407 0.721223 0.858341 O\n0.250593 0.278777 0.358341 O\n0.749407 0.278777 0.358341 O\n0.000000 0.533934 0.622060 O\n0.750593 0.721223 0.858341 O\n0.750593 0.721223 0.141659 O\n0.749407 0.278777 0.641659 O\n0.500000 0.466066 0.122060 O\n0.000000 0.533934 0.377940 O\n0.250593 0.278777 0.641659 O\n0.249407 0.721223 0.141659 O\n0.000000 0.898561 0.658486 O\n0.500000 0.101439 0.158486 O\n",
"nsites": 30,
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"elements": [
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"Se",
"Cl",
"O"
],
"chemical_system": "Al-Cl-Ni-O-Se",
"density": 4.0278698032661,
"density_atomic": 0.06937933117822706,
"volume": 432.40543675657017,
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"formula_full": "Al2 Ni6 Se4 Cl2 O16",
"formula_reduced": "AlNi3Se2ClO8",
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"energy": -182.17996129,
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"updated_at": "2021-11-28T01:35:35.626000Z",
"spacegroup": 59
},
{
"id": "mp-616512",
"created_at": "2022-09-04T14:42:19.491298Z",
"structure_string": "Y12 Co8\n1.0\n3.966887 0.000000 0.000000\n0.000000 9.423694 0.000000\n0.000000 0.000000 12.225549\nY Co\n12 8\ndirect\n0.500000 0.428140 0.864443 Y\n0.000000 0.071860 0.364443 Y\n0.500000 0.626863 0.613457 Y\n0.500000 0.373137 0.386543 Y\n0.000000 0.305070 0.627665 Y\n0.000000 0.928140 0.635557 Y\n0.000000 0.873137 0.113457 Y\n0.000000 0.694930 0.372335 Y\n0.500000 0.194930 0.127665 Y\n0.500000 0.805070 0.872335 Y\n0.000000 0.126863 0.886543 Y\n0.500000 0.571860 0.135557 Y\n0.500000 0.859962 0.269313 Co\n0.000000 0.616981 0.962347 Co\n0.000000 0.640038 0.769313 Co\n0.500000 0.116981 0.537653 Co\n0.000000 0.359962 0.230687 Co\n0.500000 0.883019 0.462347 Co\n0.500000 0.140038 0.730687 Co\n0.000000 0.383019 0.037653 Co\n",
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"density": 5.589344234125663,
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"formula_full": "Y12 Co8",
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"updated_at": "2021-11-28T01:35:46.546000Z",
"spacegroup": 58
},
{
"id": "mp-850230",
"created_at": "2022-09-04T14:42:19.497246Z",
"structure_string": "Mn9 Zn6 Si4 Sb2 O28\n1.0\n5.604344 0.000000 0.000000\n1.759391 9.154488 0.000000\n2.791478 0.130645 11.496510\nMn Zn Si Sb O\n9 6 4 2 28\ndirect\n0.636696 0.650934 0.291867 Mn\n0.000000 0.000000 0.000000 Mn\n0.922057 0.641630 0.716586 Mn\n0.279530 0.001702 0.425132 Mn\n0.426375 0.005492 0.143961 Mn\n0.573625 0.994508 0.856039 Mn\n0.720470 0.998298 0.574868 Mn\n0.077943 0.358370 0.283414 Mn\n0.363304 0.349066 0.708133 Mn\n0.658811 0.339740 0.137869 Zn\n0.052296 0.673820 0.427425 Zn\n0.203084 0.664613 0.138391 Zn\n0.796916 0.335387 0.861609 Zn\n0.947704 0.326180 0.572575 Zn\n0.341189 0.660260 0.862131 Zn\n0.757468 0.692066 0.003351 Si\n0.521298 0.312938 0.423532 Si\n0.478702 0.687062 0.576468 Si\n0.242532 0.307934 0.996649 Si\n0.138619 0.998561 0.719816 Sb\n0.861381 0.001439 0.280184 Sb\n0.586334 0.887523 0.291019 O\n0.407107 0.870643 0.588930 O\n0.690932 0.872471 0.004584 O\n0.669307 0.389093 0.303411 O\n0.390853 0.650801 0.460215 O\n0.731535 0.117942 0.152331 O\n0.581714 0.626086 0.121375 O\n0.939954 0.354926 0.000604 O\n0.219689 0.358965 0.436014 O\n0.883497 0.875666 0.714147 O\n0.981664 0.407788 0.714865 O\n0.118378 0.885878 0.153928 O\n0.311341 0.367220 0.112465 O\n0.969058 0.894059 0.417452 O\n0.030942 0.105941 0.582548 O\n0.688659 0.632780 0.887535 O\n0.881622 0.114122 0.846072 O\n0.018336 0.592212 0.285135 O\n0.116503 0.124334 0.285853 O\n0.780311 0.641035 0.563986 O\n0.060046 0.645074 0.999396 O\n0.418286 0.373914 0.878625 O\n0.268465 0.882058 0.847669 O\n0.609147 0.349199 0.539785 O\n0.330693 0.610907 0.696589 O\n0.309068 0.127529 0.995416 O\n0.592893 0.129357 0.411070 O\n0.413666 0.112477 0.708981 O\n",
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{
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"structure_string": "Na6 Y6 F24\n1.0\n7.188174 0.000000 0.000000\n0.000000 6.050943 0.000000\n0.000000 6.046462 10.453888\nNa Y F\n6 6 24\ndirect\n0.662699 0.650916 0.843210 Na\n0.162562 0.683410 0.824744 Na\n0.837438 0.683410 0.324744 Na\n0.253527 0.331149 0.668342 Na\n0.337301 0.650916 0.343210 Na\n0.746473 0.331149 0.168342 Na\n0.002279 0.001714 0.499062 Y\n0.752176 0.334642 0.665374 Y\n0.997721 0.001714 0.999062 Y\n0.500382 0.998180 0.000898 Y\n0.499618 0.998180 0.500898 Y\n0.247824 0.334642 0.165374 Y\n0.747634 0.251414 0.994839 F\n0.249424 0.276002 0.984870 F\n0.749786 0.751957 0.635244 F\n0.249399 0.758993 0.629210 F\n0.980983 0.047902 0.678443 F\n0.525102 0.045972 0.679519 F\n0.750576 0.276002 0.484870 F\n0.252366 0.251414 0.494839 F\n0.751738 0.969826 0.877460 F\n0.249047 0.989942 0.879744 F\n0.750601 0.758993 0.129210 F\n0.250214 0.751957 0.135244 F\n0.978392 0.596751 0.521641 F\n0.518863 0.595488 0.522368 F\n0.978028 0.360826 0.797512 F\n0.524587 0.354917 0.797521 F\n0.474898 0.045972 0.179519 F\n0.019017 0.047902 0.178443 F\n0.750953 0.989942 0.379744 F\n0.248262 0.969826 0.377460 F\n0.021608 0.596751 0.021641 F\n0.481137 0.595488 0.022368 F\n0.021972 0.360826 0.297512 F\n0.475413 0.354917 0.297521 F\n",
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{
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"structure_string": "Dy4 Cu20 Sn4\n1.0\n4.994771 0.000000 0.000000\n0.000000 8.201865 0.000000\n0.000000 0.000000 10.552922\nDy Cu Sn\n4 20 4\ndirect\n0.250000 0.752151 0.062873 Dy\n0.750000 0.247849 0.937127 Dy\n0.750000 0.747849 0.562873 Dy\n0.250000 0.252152 0.437127 Dy\n0.250000 0.813660 0.744964 Cu\n0.750000 0.186340 0.255036 Cu\n0.750000 0.686340 0.244964 Cu\n0.250000 0.313660 0.755036 Cu\n0.501382 0.565303 0.813162 Cu\n0.498618 0.434697 0.186838 Cu\n0.498618 0.934697 0.313162 Cu\n0.001382 0.434697 0.186838 Cu\n0.501382 0.065303 0.686838 Cu\n0.998618 0.565303 0.813162 Cu\n0.998618 0.065303 0.686838 Cu\n0.001382 0.934697 0.313162 Cu\n0.250000 0.913505 0.517941 Cu\n0.750000 0.086495 0.482059 Cu\n0.750000 0.586495 0.017941 Cu\n0.250000 0.413505 0.982059 Cu\n0.250000 0.558796 0.601957 Cu\n0.750000 0.441204 0.398043 Cu\n0.750000 0.941204 0.101957 Cu\n0.250000 0.058796 0.898043 Cu\n0.250000 0.640131 0.360909 Sn\n0.750000 0.359869 0.639091 Sn\n0.750000 0.859869 0.860909 Sn\n0.250000 0.140131 0.139091 Sn\n",
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{
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"structure_string": "Li8 Mn4 Si4 O16\n1.0\n-0.000080 0.000028 6.344513\n-0.000067 7.443264 0.000033\n-7.835126 0.000071 0.000100\nLi Mn Si O\n8 4 4 16\ndirect\n0.500000 0.499993 0.190100 Li\n0.499999 0.999993 0.690094 Li\n0.999994 0.499998 0.809901 Li\n0.999994 0.999998 0.309895 Li\n0.749999 0.177370 0.999995 Li\n0.749995 0.677370 0.499992 Li\n0.249994 0.822625 0.000001 Li\n0.249997 0.322626 0.499998 Li\n0.000027 0.000001 0.678689 Mn\n0.499999 0.500018 0.821323 Mn\n0.000029 0.499999 0.178701 Mn\n0.499996 0.000016 0.321312 Mn\n0.250005 0.174079 0.000002 Si\n0.249997 0.674080 0.499999 Si\n0.749993 0.825923 0.000002 Si\n0.750002 0.325921 0.499999 Si\n0.256312 0.537799 0.333175 O\n0.256311 0.037801 0.833172 O\n0.743697 0.462195 0.333166 O\n0.743695 0.962195 0.833164 O\n0.756300 0.462200 0.666827 O\n0.756296 0.962201 0.166827 O\n0.243692 0.537799 0.666831 O\n0.243698 0.037798 0.166831 O\n0.035204 0.300446 0.991902 O\n0.035206 0.800445 0.491893 O\n0.964789 0.699551 0.991902 O\n0.964788 0.199551 0.491891 O\n0.464791 0.300447 0.008106 O\n0.464791 0.800447 0.508097 O\n0.535205 0.699556 0.008112 O\n0.535205 0.199557 0.508103 O\n",
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"elements": [
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],
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"density": 2.8884571039777645,
"density_atomic": 0.0864852965571918,
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"formula_full": "Li8 Mn4 Si4 O16",
"formula_reduced": "Li2MnSiO4",
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"updated_at": "2021-11-28T01:35:44.917000Z",
"spacegroup": 20
},
{
"id": "mp-1211324",
"created_at": "2022-09-04T14:42:19.516242Z",
"structure_string": "Li28 P4 S24\n1.0\n7.173370 0.000000 0.000000\n0.000000 9.857007 0.000000\n0.000000 0.000000 14.168573\nLi P S\n28 4 24\ndirect\n0.243177 0.192128 0.320733 Li\n0.756823 0.692128 0.679267 Li\n0.256823 0.192128 0.820733 Li\n0.743177 0.692128 0.179267 Li\n0.975941 0.465730 0.265481 Li\n0.024059 0.965730 0.734519 Li\n0.524059 0.465730 0.765481 Li\n0.475941 0.965730 0.234519 Li\n0.171678 0.331393 0.026452 Li\n0.828322 0.831393 0.973548 Li\n0.328322 0.331393 0.526452 Li\n0.671678 0.831393 0.473548 Li\n0.049258 0.020144 0.109113 Li\n0.950742 0.520144 0.890887 Li\n0.450742 0.020144 0.609113 Li\n0.549258 0.520144 0.390887 Li\n0.445402 0.983637 0.042704 Li\n0.554598 0.483637 0.957296 Li\n0.054598 0.983637 0.542704 Li\n0.945402 0.483637 0.457296 Li\n0.394117 0.382652 0.217305 Li\n0.605883 0.882652 0.782695 Li\n0.105883 0.382652 0.717305 Li\n0.894117 0.882652 0.282695 Li\n0.646468 0.171041 0.127753 Li\n0.353532 0.671041 0.872247 Li\n0.853532 0.171041 0.627753 Li\n0.146468 0.671041 0.372247 Li\n0.231873 0.684841 0.114696 P\n0.768127 0.184841 0.885304 P\n0.268127 0.684841 0.614696 P\n0.731873 0.184841 0.385304 P\n0.236972 0.430188 0.369178 S\n0.763028 0.930188 0.630822 S\n0.263028 0.430188 0.869178 S\n0.736972 0.930188 0.130822 S\n0.720417 0.304863 0.267669 S\n0.279583 0.804863 0.732331 S\n0.779583 0.304863 0.767669 S\n0.220417 0.804863 0.232331 S\n0.304301 0.168303 0.144364 S\n0.695699 0.668303 0.855636 S\n0.195699 0.168303 0.644364 S\n0.804301 0.668303 0.355636 S\n0.510971 0.051974 0.395226 S\n0.489029 0.551974 0.604774 S\n0.989029 0.051974 0.895226 S\n0.010971 0.551974 0.104774 S\n0.974100 0.071650 0.385961 S\n0.025900 0.571650 0.614039 S\n0.525900 0.071650 0.885961 S\n0.474100 0.571650 0.114039 S\n0.212257 0.810955 0.999210 S\n0.787743 0.310955 0.000790 S\n0.287743 0.810955 0.499210 S\n0.712257 0.310955 0.500790 S\n",
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"elements": [
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"chemical_system": "Li-P-S",
"density": 1.803038331154851,
"density_atomic": 0.05589765871477607,
"volume": 1001.8308689053712,
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"formula_full": "Li28 P4 S24",
"formula_reduced": "Li7PS6",
"formula_anonymous": "AB6C7",
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"updated_at": "2021-11-28T01:35:44.862000Z",
"spacegroup": 33
},
{
"id": "mp-755520",
"created_at": "2022-09-04T14:42:19.525464Z",
"structure_string": "Na2 Mn2 O4\n1.0\n-1.447715 2.839345 0.224117\n-4.334490 -2.834701 -0.226995\n-1.440941 -2.377940 5.446338\nNa Mn O\n2 2 4\ndirect\n0.250036 0.750030 0.500001 Na\n0.750033 0.250035 0.499999 Na\n0.500003 0.500004 0.000000 Mn\n0.000003 0.000003 0.000000 Mn\n0.131023 0.221239 0.204629 O\n0.631022 0.721239 0.204629 O\n0.868990 0.778775 0.795371 O\n0.368990 0.278774 0.795371 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 3.94742447370498,
"density_atomic": 0.08650114800328365,
"volume": 92.48432170745657,
"volume_molar": 6.961920042692838,
"formula_full": "Na2 Mn2 O4",
"formula_reduced": "NaMnO2",
"formula_anonymous": "ABC2",
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{
"id": "mp-1187703",
"created_at": "2022-09-04T14:42:19.527049Z",
"structure_string": "Y2 Ir1 Ru1\n1.0\n0.000000 3.424211 3.424211\n3.424211 0.000000 3.424211\n3.424211 3.424211 0.000000\nY Ir Ru\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.000000 Ru\n",
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"formula_full": "Y2 Ir1 Ru1",
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}
]
}