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{
"id": "mp-752550",
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"structure_string": "Li12 Ni4 O4 F12\n1.0\n-0.000001 -2.057319 -2.057326\n16.635311 2.057315 -2.057307\n-0.000001 -4.114620 4.114634\nLi Ni O F\n12 4 4 12\ndirect\n0.000070 0.250000 0.624964 Li\n0.000070 0.750000 0.874964 Li\n0.000070 0.250000 0.124964 Li\n0.000070 0.750000 0.374964 Li\n0.500055 0.125703 0.312823 Li\n0.500055 0.625703 0.562823 Li\n0.500055 0.125703 0.812823 Li\n0.500055 0.625703 0.062823 Li\n0.500054 0.374296 0.437120 Li\n0.500054 0.874296 0.687120 Li\n0.500054 0.374296 0.937120 Li\n0.500054 0.874296 0.187120 Li\n0.999790 0.000002 0.000111 Ni\n0.999790 0.500002 0.250111 Ni\n0.999790 0.000002 0.500111 Ni\n0.999790 0.500002 0.750111 Ni\n0.499887 0.500000 0.500058 O\n0.499887 0.000000 0.750058 O\n0.499887 0.500000 0.000058 O\n0.499887 0.000000 0.250058 O\n0.500026 0.249999 0.374986 F\n0.500026 0.749999 0.624986 F\n0.500026 0.249999 0.874986 F\n0.500026 0.749999 0.124986 F\n0.000061 0.129881 0.564909 F\n0.000061 0.629881 0.814909 F\n0.000061 0.129881 0.064909 F\n0.000061 0.629881 0.314909 F\n0.000057 0.370118 0.685028 F\n0.000057 0.870118 0.935028 F\n0.000057 0.370118 0.185028 F\n0.000057 0.870118 0.435028 F\n",
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},
{
"id": "mp-1176305",
"created_at": "2022-09-04T14:47:42.354235Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.767900 0.000000 0.000000\n0.000000 5.090030 0.000000\n0.000000 1.496644 9.593438\nLi Mn Co O\n9 2 5 16\ndirect\n0.252472 0.262228 0.738384 Li\n0.252472 0.737772 0.261616 Li\n0.502022 0.759894 0.734410 Li\n0.502022 0.240106 0.265590 Li\n0.749233 0.246815 0.732822 Li\n0.749233 0.753185 0.267178 Li\n0.998108 0.750175 0.738480 Li\n0.998108 0.249825 0.261520 Li\n0.749641 0.000000 0.500000 Li\n0.006180 0.000000 0.000000 Mn\n0.751934 0.500000 0.000000 Mn\n0.990379 0.500000 0.500000 Co\n0.248015 0.500000 0.000000 Co\n0.249296 0.000000 0.500000 Co\n0.499475 0.000000 0.000000 Co\n0.496970 0.500000 0.500000 Co\n0.246665 0.856084 0.890600 O\n0.254823 0.380892 0.384282 O\n0.499414 0.369600 0.893138 O\n0.484527 0.858894 0.391709 O\n0.757044 0.855962 0.889223 O\n0.742377 0.397709 0.382275 O\n0.997154 0.392169 0.886202 O\n0.020214 0.876969 0.384691 O\n0.254823 0.619108 0.615718 O\n0.246665 0.143916 0.109400 O\n0.484527 0.141106 0.608291 O\n0.499414 0.630400 0.106862 O\n0.742377 0.602291 0.617725 O\n0.757044 0.144038 0.110777 O\n0.020214 0.123031 0.615309 O\n0.997154 0.607831 0.113798 O\n",
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"volume": 281.6516744143492,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.75747316,
"energy_per_atom": -6.52367103625,
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"updated_at": "2021-11-28T01:38:17.950000Z",
"spacegroup": 3
},
{
"id": "mp-13252",
"created_at": "2022-09-04T14:45:42.614034Z",
"structure_string": "Sn2 B8 O14\n1.0\n4.279688 0.000000 0.000000\n0.000000 4.494262 0.000000\n0.000000 0.000000 10.982698\nSn B O\n2 8 14\ndirect\n0.604826 0.833504 0.500000 Sn\n0.104826 0.166496 0.000000 Sn\n0.556485 0.672212 0.122607 B\n0.025924 0.824125 0.751201 B\n0.525924 0.175875 0.748799 B\n0.056485 0.327788 0.377393 B\n0.056485 0.327788 0.622607 B\n0.556485 0.672212 0.877393 B\n0.025924 0.824125 0.248799 B\n0.525924 0.175875 0.251201 B\n0.948330 0.236041 0.500000 O\n0.448330 0.763959 0.000000 O\n0.379268 0.872871 0.217796 O\n0.879268 0.127129 0.282204 O\n0.879268 0.127129 0.717796 O\n0.379268 0.872871 0.782204 O\n0.479906 0.360249 0.144220 O\n0.979906 0.639751 0.355780 O\n0.979906 0.639751 0.644220 O\n0.479906 0.360249 0.855780 O\n0.885219 0.731861 0.137737 O\n0.385219 0.268139 0.362263 O\n0.385219 0.268139 0.637737 O\n0.885219 0.731861 0.862263 O\n",
"nsites": 24,
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"elements": [
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],
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"density": 4.306957075932182,
"density_atomic": 0.1136139618317148,
"volume": 211.24164330743824,
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"formula_full": "Sn2 B8 O14",
"formula_reduced": "SnB4O7",
"formula_anonymous": "AB4C7",
"energy": -193.47675143,
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"updated_at": "2021-11-28T01:37:11.256000Z",
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},
{
"id": "mp-1174912",
"created_at": "2022-09-04T14:45:06.673917Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n4.357574 2.512458 0.000000\n-4.357574 2.512458 0.000000\n0.000000 1.679064 9.647603\nLi Mn Co O\n7 2 3 12\ndirect\n0.738097 0.726488 0.772464 Li\n0.584951 0.933860 0.227949 Li\n0.273512 0.261903 0.227536 Li\n0.066140 0.415049 0.772051 Li\n0.913493 0.576405 0.227684 Li\n0.423595 0.086507 0.772316 Li\n0.667123 0.332877 0.000000 Li\n0.999728 0.000272 0.000000 Mn\n0.832240 0.167760 0.500000 Mn\n0.500427 0.499573 0.500000 Co\n0.333241 0.666759 0.000000 Co\n0.167269 0.832731 0.500000 Co\n0.631473 0.653240 0.112173 O\n0.476189 0.812244 0.609877 O\n0.118815 0.132275 0.607730 O\n0.984741 0.293716 0.111578 O\n0.794305 0.444802 0.613765 O\n0.272152 0.941215 0.111985 O\n0.867725 0.881185 0.392270 O\n0.706284 0.015259 0.888422 O\n0.346760 0.368527 0.887827 O\n0.187756 0.523811 0.390123 O\n0.058785 0.727848 0.888015 O\n0.555198 0.205695 0.386235 O\n",
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"elements": [
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],
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"density": 4.14454819794751,
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"volume": 211.24819220339245,
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"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -158.24956025,
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"updated_at": "2021-11-28T01:36:53.236000Z",
"spacegroup": 5
},
{
"id": "mp-1178576",
"created_at": "2022-09-04T14:39:31.100980Z",
"structure_string": "Al2 Co2 O6\n1.0\n4.578301 -2.413815 0.000000\n4.578301 2.413815 0.000000\n3.305667 0.000000 3.982450\nAl Co O\n2 2 6\ndirect\n0.852585 0.852585 0.852585 Al\n0.147415 0.147415 0.147415 Al\n0.344837 0.344837 0.344837 Co\n0.655163 0.655163 0.655163 Co\n0.446162 0.752061 0.054994 O\n0.247939 0.945006 0.553838 O\n0.054994 0.446162 0.752061 O\n0.945006 0.553838 0.247939 O\n0.752061 0.054994 0.446162 O\n0.553838 0.247939 0.945006 O\n",
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],
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"density": 5.052577293436306,
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"volume": 88.02147690236615,
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"formula_full": "Al2 Co2 O6",
"formula_reduced": "AlCoO3",
"formula_anonymous": "ABC3",
"energy": -74.54490492,
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"spacegroup": 148
},
{
"id": "mp-1175518",
"created_at": "2022-09-04T14:40:55.536877Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.891278 0.000000 0.000000\n-2.640425 -5.884731 0.000000\n-2.877475 0.143451 -8.124765\nLi Mn Co O\n9 2 5 16\ndirect\n0.757409 0.744921 0.257177 Li\n0.251977 0.998108 0.499050 Li\n0.246153 0.747477 0.254916 Li\n0.748023 0.001892 0.500950 Li\n0.753847 0.252523 0.745084 Li\n0.242591 0.255079 0.742823 Li\n0.244215 0.500818 0.000190 Li\n0.755785 0.499182 0.999810 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.515862 0.258448 0.254646 Co\n0.484138 0.741552 0.745354 Co\n0.500000 0.000000 0.000000 Co\n0.001378 0.254233 0.251283 Co\n0.998622 0.745767 0.748717 Co\n0.112600 0.012461 0.237329 O\n0.610601 0.257121 0.489158 O\n0.607983 0.010931 0.234167 O\n0.148670 0.269396 0.485663 O\n0.126220 0.520663 0.754494 O\n0.600901 0.503814 0.737909 O\n0.646661 0.779278 0.990671 O\n0.114779 0.762093 0.990286 O\n0.399099 0.496186 0.262091 O\n0.851330 0.730604 0.514337 O\n0.873780 0.479337 0.245506 O\n0.389399 0.742879 0.510842 O\n0.392017 0.989069 0.765833 O\n0.887400 0.987539 0.762671 O\n0.885221 0.237907 0.009714 O\n0.353339 0.220722 0.009329 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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{
"id": "mp-1210843",
"created_at": "2022-09-04T14:40:38.906473Z",
"structure_string": "Mn4 H16 N4 F12\n1.0\n6.017286 0.000000 0.000000\n0.000000 6.038835 0.000000\n0.000000 0.000000 8.720596\nMn H N F\n4 16 4 12\ndirect\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.071345 0.422573 0.653091 H\n0.928655 0.577427 0.346909 H\n0.428655 0.922573 0.346909 H\n0.928655 0.577427 0.153091 H\n0.571345 0.077427 0.653091 H\n0.071345 0.422573 0.846909 H\n0.571345 0.077427 0.846909 H\n0.428655 0.922573 0.153091 H\n0.331856 0.020948 0.750000 H\n0.668144 0.979052 0.250000 H\n0.168144 0.520948 0.250000 H\n0.831856 0.479052 0.750000 H\n0.035785 0.665414 0.750000 H\n0.964215 0.334586 0.250000 H\n0.464215 0.165414 0.250000 H\n0.535785 0.834586 0.750000 H\n0.502626 0.003198 0.750000 N\n0.497374 0.996802 0.250000 N\n0.997374 0.503198 0.250000 N\n0.002626 0.496802 0.750000 N\n0.524116 0.525224 0.750000 F\n0.475884 0.474776 0.250000 F\n0.975884 0.025224 0.250000 F\n0.024116 0.974776 0.750000 F\n0.224348 0.276331 0.512698 F\n0.775652 0.723669 0.487302 F\n0.275652 0.776331 0.487302 F\n0.775652 0.723669 0.012698 F\n0.724348 0.223669 0.512698 F\n0.224348 0.276331 0.987302 F\n0.724348 0.223669 0.987302 F\n0.275652 0.776331 0.012698 F\n",
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"volume": 316.8837615605751,
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"formula_full": "Mn4 H16 N4 F12",
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"spacegroup": 62
},
{
"id": "mp-1174174",
"created_at": "2022-09-04T14:43:20.385048Z",
"structure_string": "Li5 Co3 O8\n1.0\n1.494971 6.126107 0.000000\n-1.494971 6.126107 0.000000\n0.000000 6.085936 7.689056\nLi Co O\n5 3 8\ndirect\n0.254508 0.254508 0.373362 Li\n0.745492 0.745492 0.626638 Li\n0.245810 0.245810 0.877826 Li\n0.754190 0.754190 0.122174 Li\n0.500000 0.500000 0.000000 Li\n0.996526 0.996526 0.761689 Co\n0.003474 0.003474 0.238311 Co\n0.500000 0.500000 0.500000 Co\n0.886983 0.886983 0.684819 O\n0.384537 0.384537 0.921166 O\n0.885022 0.885022 0.196705 O\n0.385754 0.385754 0.431236 O\n0.615463 0.615463 0.078834 O\n0.113017 0.113017 0.315181 O\n0.614246 0.614246 0.568764 O\n0.114978 0.114978 0.803295 O\n",
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"elements": [
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{
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"structure_string": "Nb1 H12 N3 O8\n1.0\n-3.540203 3.540203 4.214085\n3.540203 -3.540203 4.214085\n3.540203 3.540203 -4.214085\nNb H N O\n1 12 3 8\ndirect\n0.000000 0.000000 0.000000 Nb\n0.431579 0.776483 0.570019 H\n0.206464 0.861560 0.429981 H\n0.793536 0.223517 0.655097 H\n0.568421 0.138440 0.344903 H\n0.138440 0.568421 0.344903 H\n0.223517 0.793536 0.655097 H\n0.776483 0.431579 0.570019 H\n0.861560 0.206464 0.429981 H\n0.480244 0.480244 0.826836 H\n0.653409 0.653409 0.173164 H\n0.346591 0.519756 0.000000 H\n0.519756 0.346591 0.000000 H\n0.250000 0.750000 0.500000 N\n0.750000 0.250000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.807432 0.807432 0.581820 O\n0.225612 0.225612 0.418180 O\n0.774388 0.192568 0.000000 O\n0.192568 0.774388 0.000000 O\n0.035852 0.035852 0.721303 O\n0.314549 0.314549 0.278697 O\n0.685451 0.964148 0.000000 O\n0.964148 0.685451 0.000000 O\n",
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{
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"structure_string": "Li4 Cu4 H16 O16\n1.0\n6.261207 0.000000 0.000000\n0.000000 6.654245 0.000000\n0.000000 0.000000 8.451495\nLi Cu H O\n4 4 16 16\ndirect\n0.026616 0.844325 0.747548 Li\n0.473384 0.344325 0.247548 Li\n0.526616 0.655675 0.747548 Li\n0.973384 0.155675 0.247548 Li\n0.224694 0.508733 0.503314 Cu\n0.275306 0.008733 0.003314 Cu\n0.724694 0.991267 0.503314 Cu\n0.775306 0.491267 0.003314 Cu\n0.026653 0.172282 0.562809 H\n0.993781 0.236218 0.928355 H\n0.101403 0.528003 0.238582 H\n0.251898 0.344284 0.745431 H\n0.248102 0.844284 0.245431 H\n0.398597 0.028003 0.738582 H\n0.506219 0.736218 0.428355 H\n0.473347 0.672282 0.062809 H\n0.526653 0.327718 0.562809 H\n0.493781 0.263782 0.928355 H\n0.601403 0.971997 0.238582 H\n0.751898 0.155716 0.745431 H\n0.748102 0.655716 0.245431 H\n0.898597 0.471997 0.738582 H\n0.006219 0.763782 0.428355 H\n0.973347 0.827718 0.062809 H\n0.023389 0.706035 0.533243 O\n0.078729 0.804039 0.979350 O\n0.238458 0.489174 0.720135 O\n0.242451 0.555370 0.285745 O\n0.257549 0.055370 0.785745 O\n0.261542 0.989174 0.220135 O\n0.421271 0.304039 0.479350 O\n0.476611 0.206035 0.033243 O\n0.523389 0.793965 0.533243 O\n0.578729 0.695961 0.979350 O\n0.738458 0.010826 0.720135 O\n0.742451 0.944630 0.285745 O\n0.757549 0.444630 0.785745 O\n0.761542 0.510826 0.220135 O\n0.921271 0.195961 0.479350 O\n0.976611 0.293965 0.033243 O\n",
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"formula_full": "Li4 Cu4 H16 O16",
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},
{
"id": "mp-1222873",
"created_at": "2022-09-04T14:39:46.974588Z",
"structure_string": "Li4 Al2 Ni6 O12\n1.0\n4.371191 2.510479 -0.004758\n-0.011582 5.041022 0.004971\n1.446881 -0.835133 9.572055\nLi Al Ni O\n4 2 6 12\ndirect\n0.918758 0.418892 0.249998 Li\n0.414413 0.914325 0.749993 Li\n0.589948 0.090167 0.249997 Li\n0.085508 0.585661 0.750018 Li\n0.668907 0.665911 0.000027 Al\n0.165889 0.168990 0.499915 Al\n0.746577 0.245796 0.749995 Ni\n0.502233 0.497426 0.499320 Ni\n0.997460 0.002110 0.000691 Ni\n0.830853 0.831882 0.499803 Ni\n0.331790 0.330612 0.000303 Ni\n0.249250 0.749413 0.249979 Ni\n0.321528 0.016852 0.113889 O\n0.817160 0.506389 0.613236 O\n0.516826 0.821623 0.386106 O\n0.006442 0.317088 0.886751 O\n0.620281 0.404320 0.120917 O\n0.116493 0.889365 0.614392 O\n0.904245 0.120397 0.379082 O\n0.389342 0.616384 0.885618 O\n0.960670 0.699618 0.115645 O\n0.453368 0.192594 0.612999 O\n0.199488 0.460834 0.384344 O\n0.692569 0.953352 0.886982 O\n",
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"elements": [
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],
"chemical_system": "Al-Li-Ni-O",
"density": 4.9192446786957005,
"density_atomic": 0.11359763831161301,
"volume": 211.2719978752102,
"volume_molar": 5.301290457712237,
"formula_full": "Li4 Al2 Ni6 O12",
"formula_reduced": "Li2Al(NiO2)3",
"formula_anonymous": "AB2C3D6",
"energy": -155.20878802,
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"updated_at": "2021-11-28T01:34:28.030000Z",
"spacegroup": 5
},
{
"id": "mp-1175531",
"created_at": "2022-09-04T14:45:57.468365Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.829993 -0.101562 1.860624\n2.094829 9.803166 -2.263660\n-0.195567 -0.113877 5.884403\nLi Mn Co O\n9 2 5 16\ndirect\n0.500452 0.126138 0.935259 Li\n0.499548 0.373862 0.314741 Li\n0.494314 0.631100 0.700087 Li\n0.499798 0.869460 0.064521 Li\n0.501655 0.123624 0.441098 Li\n0.498345 0.376376 0.808902 Li\n0.500202 0.630540 0.185479 Li\n0.505686 0.868900 0.549913 Li\n-0.000000 0.750000 0.125000 Li\n0.000063 0.995370 -0.000008 Mn\n0.999937 0.504630 0.250008 Mn\n0.997754 0.249640 0.373007 Co\n0.005777 0.502722 0.753277 Co\n0.994223 0.997278 0.496723 Co\n0.002246 0.250360 0.876993 Co\n-0.000000 0.750000 0.625000 Co\n0.227488 0.071066 0.738775 O\n0.229785 0.317174 0.117916 O\n0.215027 0.560388 0.463484 O\n0.238755 0.825044 0.852296 O\n0.209960 0.062552 0.218175 O\n0.222539 0.318644 0.616484 O\n0.240976 0.556848 0.982730 O\n0.217450 0.822226 0.376346 O\n0.770215 0.182826 0.132084 O\n0.772512 0.428934 0.511225 O\n0.782550 0.677774 0.873654 O\n0.759024 0.943152 0.267270 O\n0.777461 0.181356 0.633516 O\n0.790040 0.437448 0.031825 O\n0.761245 0.674956 0.397704 O\n0.784973 0.939612 0.786516 O\n",
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],
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"volume": 281.7071021307871,
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"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:37:08.237000Z",
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}
]
}