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{
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{
"id": "mp-1196572",
"created_at": "2022-09-04T14:47:13.696786Z",
"structure_string": "K4 Y4 H56 C48 O72\n1.0\n8.364172 0.000000 -0.070200\n-0.014452 -0.000000 12.110948\n4.182086 -18.971483 -0.035099\nK Y H C O\n4 4 56 48 72\ndirect\n0.059557 0.750000 0.880886 K\n0.940443 0.250000 0.119114 K\n0.439867 0.750000 0.120266 K\n0.560133 0.250000 0.879734 K\n0.174614 0.750000 0.650773 Y\n0.825386 0.250000 0.349227 Y\n0.323176 0.750000 0.353649 Y\n0.676824 0.250000 0.646351 Y\n0.248719 0.874790 0.000116 H\n0.751165 0.625210 0.000116 H\n0.751281 0.125210 0.999884 H\n0.248835 0.374790 0.999884 H\n0.747357 0.888420 0.001733 H\n0.250910 0.611580 0.001733 H\n0.252643 0.111580 0.998267 H\n0.749090 0.388420 0.998267 H\n0.941359 0.895180 0.754520 H\n0.304121 0.604820 0.754520 H\n0.058641 0.104820 0.245480 H\n0.695879 0.395180 0.245480 H\n0.121726 0.942042 0.751002 H\n0.127272 0.557958 0.751002 H\n0.878274 0.057958 0.248998 H\n0.872728 0.442042 0.248998 H\n0.830299 0.652312 0.668520 H\n0.501181 0.847688 0.668520 H\n0.169701 0.347688 0.331480 H\n0.498819 0.152312 0.331480 H\n0.868372 0.658570 0.747058 H\n0.384570 0.841430 0.747058 H\n0.131628 0.341430 0.252942 H\n0.615430 0.158570 0.252942 H\n0.039560 0.955203 0.591045 H\n0.369395 0.544797 0.591045 H\n0.960440 0.044797 0.408955 H\n0.630605 0.455203 0.408955 H\n0.877318 0.881282 0.612301 H\n0.510381 0.618718 0.612301 H\n0.122682 0.118718 0.387699 H\n0.489619 0.381282 0.387699 H\n0.186558 0.605739 0.249732 H\n0.563709 0.894261 0.249732 H\n0.813442 0.394261 0.750267 H\n0.436291 0.105739 0.750267 H\n0.355363 0.552474 0.257244 H\n0.387393 0.947526 0.257244 H\n0.644637 0.447526 0.742756 H\n0.612607 0.052474 0.742756 H\n0.218398 0.859150 0.492046 H\n0.289556 0.640850 0.492046 H\n0.781602 0.140850 0.507954 H\n0.710444 0.359150 0.507954 H\n0.060446 0.871841 0.457164 H\n0.482390 0.628159 0.457164 H\n0.939554 0.128159 0.542836 H\n0.517610 0.371841 0.542836 H\n0.009405 0.860473 0.333462 H\n0.657133 0.639527 0.333462 H\n0.990595 0.139527 0.666538 H\n0.342867 0.360473 0.666538 H\n0.123513 0.857883 0.255410 H\n0.621077 0.642117 0.255410 H\n0.876487 0.142117 0.744590 H\n0.378923 0.357883 0.744590 H\n0.990814 0.637882 0.525200 C\n0.483986 0.862118 0.525200 C\n0.009186 0.362118 0.474800 C\n0.516014 0.137882 0.474800 C\n0.813282 0.621954 0.548328 C\n0.638390 0.878046 0.548328 C\n0.186718 0.378046 0.451672 C\n0.361610 0.121954 0.451672 C\n0.801083 0.612988 0.472976 C\n0.725942 0.887012 0.472976 C\n0.198917 0.387012 0.527024 C\n0.274058 0.112988 0.527024 C\n0.979974 0.633523 0.451015 C\n0.569011 0.866477 0.451015 C\n0.020026 0.366477 0.548985 C\n0.430989 0.133523 0.548985 C\n0.013155 0.884767 0.066887 C\n0.919957 0.615233 0.066887 C\n0.986845 0.115233 0.933113 C\n0.080043 0.384767 0.933113 C\n0.041985 0.883449 0.138926 C\n0.819089 0.616551 0.138926 C\n0.958015 0.116551 0.861074 C\n0.180911 0.383449 0.861074 C\n0.863035 0.899020 0.166911 C\n0.970055 0.600980 0.166911 C\n0.136965 0.100980 0.833089 C\n0.029945 0.399020 0.833089 C\n0.839012 0.892174 0.094291 C\n0.066697 0.607826 0.094291 C\n0.160988 0.107826 0.905709 C\n0.933303 0.392174 0.905709 C\n0.677966 0.616446 0.863322 C\n0.458711 0.883554 0.863322 C\n0.322034 0.383554 0.136678 C\n0.541289 0.116446 0.136678 C\n0.524566 0.600364 0.836200 C\n0.639234 0.899636 0.836200 C\n0.475434 0.399635 0.163800 C\n0.360766 0.100364 0.163800 C\n0.431015 0.608205 0.909921 C\n0.659064 0.891795 0.909921 C\n0.568985 0.391795 0.090079 C\n0.340936 0.108205 0.090079 C\n0.579827 0.616298 0.935571 C\n0.484602 0.883702 0.935571 C\n0.420173 0.383702 0.064429 C\n0.515398 0.116298 0.064429 C\n0.110796 0.650206 0.555902 O\n0.333303 0.849794 0.555902 O\n0.889204 0.349794 0.444098 O\n0.666697 0.150206 0.444098 O\n0.716345 0.620992 0.607862 O\n0.675792 0.879008 0.607862 O\n0.283655 0.379008 0.392138 O\n0.324208 0.120992 0.392138 O\n0.688167 0.596944 0.440125 O\n0.871708 0.903056 0.440125 O\n0.311833 0.403056 0.559875 O\n0.128292 0.096944 0.559875 O\n0.079216 0.645029 0.392854 O\n0.527930 0.854971 0.392854 O\n0.920784 0.354971 0.607146 O\n0.472070 0.145029 0.607146 O\n0.100795 0.876943 0.004100 O\n0.895105 0.623057 0.004100 O\n0.899205 0.123057 0.995900 O\n0.104895 0.376943 0.995900 O\n0.161873 0.868314 0.166587 O\n0.671541 0.631686 0.166587 O\n0.838127 0.131686 0.833413 O\n0.328459 0.368314 0.833413 O\n0.776443 0.912443 0.227236 O\n0.996321 0.587557 0.227236 O\n0.223557 0.087557 0.772764 O\n0.003679 0.412443 0.772764 O\n0.712109 0.888297 0.067042 O\n0.220849 0.611703 0.067042 O\n0.287891 0.111703 0.932958 O\n0.779151 0.388297 0.932958 O\n0.825665 0.631836 0.835602 O\n0.338733 0.868164 0.835602 O\n0.174335 0.368164 0.164398 O\n0.661267 0.131836 0.164398 O\n0.496794 0.586746 0.776426 O\n0.726780 0.913254 0.776426 O\n0.503206 0.413254 0.223574 O\n0.273220 0.086746 0.223574 O\n0.277533 0.611749 0.939005 O\n0.783462 0.888251 0.939005 O\n0.722467 0.388251 0.060995 O\n0.216538 0.111749 0.060995 O\n0.609115 0.625511 0.997614 O\n0.393271 0.874489 0.997614 O\n0.390885 0.374489 0.002386 O\n0.606729 0.125511 0.002386 O\n0.058322 0.873394 0.749878 O\n0.191800 0.626606 0.749878 O\n0.941678 0.126606 0.250122 O\n0.808200 0.373394 0.250122 O\n0.912795 0.676032 0.696418 O\n0.390787 0.823968 0.696418 O\n0.087205 0.323968 0.303582 O\n0.609213 0.176032 0.303582 O\n0.999006 0.881811 0.608847 O\n0.392148 0.618189 0.608847 O\n0.000994 0.118189 0.391153 O\n0.607852 0.381811 0.391153 O\n0.299458 0.623345 0.256206 O\n0.444336 0.876655 0.256206 O\n0.700542 0.376655 0.743794 O\n0.555664 0.123345 0.743794 O\n0.179991 0.857625 0.447000 O\n0.373009 0.642375 0.447000 O\n0.820009 0.142375 0.553000 O\n0.626991 0.357625 0.553000 O\n0.120969 0.848026 0.306831 O\n0.572200 0.651974 0.306831 O\n0.879031 0.151974 0.693169 O\n0.427800 0.348026 0.693169 O\n",
"nsites": 184,
"nelements": 5,
"elements": [
"K",
"Y",
"H",
"C",
"O"
],
"chemical_system": "C-H-K-O-Y",
"density": 1.9847195232758092,
"density_atomic": 0.09574581431621595,
"volume": 1921.7550272465216,
"volume_molar": 6.289717000171842,
"formula_full": "K4 Y4 H56 C48 O72",
"formula_reduced": "KYH14(C2O3)6",
"formula_anonymous": "ABC12D14E18",
"energy": -1247.87052101,
"energy_per_atom": -6.78190500548913,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1198.40652101,
"band_gap": 2.3063,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.709000Z",
"spacegroup": 15
},
{
"id": "mp-1196651",
"created_at": "2022-09-04T14:44:17.236264Z",
"structure_string": "Rb64 Mn40 O80\n1.0\n-0.010732 0.000004 12.353936\n10.877447 0.000000 -5.872852\n0.000007 28.377778 0.000010\nRb Mn O\n64 40 80\ndirect\n0.723260 0.377106 0.407074 Rb\n0.776741 0.622895 0.907074 Rb\n0.276740 0.622894 0.592926 Rb\n0.223259 0.377105 0.092926 Rb\n0.388463 0.231242 0.403022 Rb\n0.111537 0.768759 0.903022 Rb\n0.611537 0.768758 0.596978 Rb\n0.888463 0.231241 0.096978 Rb\n0.103381 0.771060 0.280421 Rb\n0.396621 0.228941 0.780421 Rb\n0.896619 0.228940 0.719579 Rb\n0.603379 0.771059 0.219579 Rb\n0.766448 0.588040 0.285356 Rb\n0.733552 0.411960 0.785355 Rb\n0.233551 0.411960 0.714644 Rb\n0.266448 0.588040 0.214645 Rb\n0.825131 0.155500 0.349062 Rb\n0.674869 0.844500 0.849063 Rb\n0.174869 0.844500 0.650938 Rb\n0.325131 0.155500 0.150937 Rb\n0.172839 0.340056 0.337902 Rb\n0.327161 0.659946 0.837901 Rb\n0.827161 0.659944 0.662098 Rb\n0.672839 0.340054 0.162099 Rb\n0.267064 0.113270 0.282287 Rb\n0.232936 0.886729 0.782287 Rb\n0.732936 0.886730 0.717713 Rb\n0.767064 0.113271 0.217713 Rb\n0.164807 0.809682 0.153534 Rb\n0.335195 0.190317 0.653534 Rb\n0.835193 0.190318 0.846466 Rb\n0.664805 0.809683 0.346466 Rb\n0.220983 0.896578 0.404196 Rb\n0.279016 0.103423 0.904196 Rb\n0.779017 0.103422 0.595804 Rb\n0.720984 0.896577 0.095804 Rb\n0.879191 0.718357 0.409305 Rb\n0.620809 0.281644 0.909305 Rb\n0.120809 0.281643 0.590695 Rb\n0.379191 0.718356 0.090695 Rb\n0.598840 0.247926 0.292531 Rb\n0.901161 0.752075 0.792531 Rb\n0.401160 0.752074 0.707469 Rb\n0.098839 0.247925 0.207469 Rb\n0.325174 0.680313 0.344654 Rb\n0.174826 0.319685 0.844654 Rb\n0.674826 0.319687 0.655346 Rb\n0.825174 0.680315 0.155346 Rb\n0.865923 0.219717 0.476788 Rb\n0.634077 0.780283 0.976788 Rb\n0.134077 0.780283 0.523212 Rb\n0.365923 0.219717 0.023212 Rb\n0.293459 0.119391 0.526295 Rb\n0.206540 0.880609 0.026295 Rb\n0.706541 0.880609 0.473705 Rb\n0.793460 0.119391 0.973705 Rb\n0.627953 0.303190 0.532344 Rb\n0.872047 0.696811 0.032344 Rb\n0.372047 0.696810 0.467656 Rb\n0.127953 0.303189 0.967656 Rb\n0.197545 0.356159 0.464749 Rb\n0.302455 0.643840 0.964749 Rb\n0.802455 0.643841 0.535251 Rb\n0.697545 0.356160 0.035251 Rb\n0.003362 0.490111 0.349526 Mn\n0.496639 0.509888 0.849526 Mn\n0.996638 0.509889 0.650474 Mn\n0.503361 0.490112 0.150474 Mn\n0.991938 0.001912 0.348699 Mn\n0.508064 0.998091 0.848699 Mn\n0.008062 0.998088 0.651301 Mn\n0.491936 0.001909 0.151301 Mn\n0.485066 0.505468 0.348427 Mn\n0.014933 0.494531 0.848427 Mn\n0.514934 0.494532 0.651573 Mn\n0.985067 0.505469 0.151573 Mn\n0.508978 0.985477 0.349971 Mn\n0.991020 0.014522 0.849972 Mn\n0.491022 0.014523 0.650029 Mn\n0.008980 0.985478 0.150028 Mn\n0.454834 0.952733 0.250598 Mn\n0.045164 0.047267 0.750597 Mn\n0.545166 0.047267 0.749402 Mn\n0.954836 0.952733 0.249403 Mn\n0.952885 0.450849 0.250524 Mn\n0.547114 0.549151 0.750523 Mn\n0.047115 0.549151 0.749476 Mn\n0.452886 0.450849 0.249477 Mn\n0.015963 0.025956 0.450153 Mn\n0.484036 0.974045 0.950152 Mn\n0.984037 0.974044 0.549847 Mn\n0.515964 0.025955 0.049848 Mn\n0.521673 0.526101 0.450078 Mn\n0.978327 0.473901 0.950078 Mn\n0.478327 0.473899 0.549922 Mn\n0.021673 0.526099 0.049922 Mn\n0.026812 0.519659 0.450045 Mn\n0.473188 0.480341 0.950044 Mn\n0.973188 0.480341 0.549955 Mn\n0.526812 0.519659 0.049956 Mn\n0.527409 0.020402 0.450599 Mn\n0.972587 0.979595 0.950598 Mn\n0.472591 0.979598 0.549401 Mn\n0.027413 0.020405 0.049402 Mn\n0.367417 0.962159 0.311536 O\n0.132585 0.037842 0.811536 O\n0.632583 0.037841 0.688464 O\n0.867415 0.962158 0.188464 O\n0.922110 0.850767 0.310643 O\n0.577889 0.149232 0.810643 O\n0.077890 0.149233 0.689357 O\n0.422111 0.850768 0.189357 O\n0.107836 0.538830 0.294028 O\n0.392164 0.461170 0.794028 O\n0.892164 0.461170 0.705972 O\n0.607836 0.538830 0.205972 O\n0.390069 0.521923 0.399102 O\n0.109933 0.478078 0.899102 O\n0.609931 0.478077 0.600898 O\n0.890067 0.521922 0.100898 O\n0.131619 0.528869 0.508450 O\n0.368380 0.471131 0.008450 O\n0.868381 0.471131 0.491550 O\n0.631620 0.528869 0.991550 O\n0.979767 0.376297 0.399518 O\n0.520232 0.623702 0.899518 O\n0.020233 0.623703 0.600482 O\n0.479768 0.376298 0.100482 O\n0.597067 0.967717 0.296212 O\n0.902933 0.032283 0.796212 O\n0.402933 0.032283 0.703788 O\n0.097067 0.967717 0.203788 O\n0.027379 0.109246 0.294201 O\n0.472620 0.890752 0.794200 O\n0.972621 0.890754 0.705799 O\n0.527380 0.109248 0.205800 O\n0.875073 0.957767 0.399030 O\n0.624927 0.042232 0.899031 O\n0.124927 0.042233 0.600970 O\n0.375073 0.957768 0.100969 O\n0.364186 0.940846 0.489511 O\n0.135816 0.059154 0.989511 O\n0.635814 0.059154 0.510489 O\n0.864184 0.940846 0.010489 O\n0.564214 0.636817 0.509084 O\n0.935786 0.363183 0.009084 O\n0.435786 0.363183 0.490916 O\n0.064214 0.636817 0.990916 O\n0.460805 0.363608 0.310173 O\n0.039196 0.636392 0.810173 O\n0.539195 0.636392 0.689827 O\n0.960804 0.363608 0.189827 O\n0.851964 0.399871 0.312596 O\n0.648037 0.600129 0.812597 O\n0.148036 0.600129 0.687404 O\n0.351963 0.399871 0.187403 O\n0.529704 0.893037 0.400504 O\n0.970296 0.106964 0.900504 O\n0.470296 0.106963 0.599496 O\n0.029704 0.893036 0.099496 O\n0.623059 0.536358 0.388892 O\n0.876941 0.463643 0.888893 O\n0.376941 0.463642 0.611108 O\n0.123059 0.536357 0.111107 O\n0.132428 0.089017 0.389877 O\n0.367570 0.910983 0.889878 O\n0.867572 0.910983 0.610123 O\n0.632430 0.089017 0.110122 O\n0.074582 0.633991 0.389985 O\n0.425420 0.366010 0.889984 O\n0.925418 0.366009 0.610015 O\n0.574580 0.633990 0.110016 O\n0.012741 0.125406 0.508543 O\n0.487259 0.874595 0.008543 O\n0.987259 0.874594 0.491457 O\n0.512741 0.125405 0.991457 O\n0.452650 0.584002 0.294960 O\n0.047351 0.415999 0.794960 O\n0.547350 0.415998 0.705040 O\n0.952649 0.584001 0.205040 O\n0.542137 0.124569 0.390309 O\n0.957863 0.875432 0.890309 O\n0.457863 0.875431 0.609691 O\n0.042137 0.124568 0.109691 O\n",
"nsites": 184,
"nelements": 3,
"elements": [
"Rb",
"Mn",
"O"
],
"chemical_system": "Mn-O-Rb",
"density": 3.8979800782750225,
"density_atomic": 0.048273729940994936,
"volume": 3811.5969125423603,
"volume_molar": 12.474985395495382,
"formula_full": "Rb64 Mn40 O80",
"formula_reduced": "Rb8Mn5O10",
"formula_anonymous": "A5B8C10",
"energy": -1136.03596044,
"energy_per_atom": -6.174108480652174,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1014.35596044,
"band_gap": 0.8201999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 184.003511,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:30.284000Z",
"spacegroup": 14
},
{
"id": "mp-24733",
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{
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{
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"elements": [
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},
{
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H\n0.934465 0.820359 0.467512 H\n0.449856 0.732240 0.814112 H\n0.340333 0.751935 0.804873 H\n0.711237 0.826622 0.655281 H\n0.400114 0.942052 0.424326 H\n0.024813 0.846240 0.665868 H\n0.868122 0.926098 0.494345 H\n0.756770 0.824049 0.776535 H\n0.973448 0.831933 0.786633 H\n0.206380 0.837381 0.820342 H\n0.391128 0.955328 0.539708 H\n0.213551 0.905374 0.694434 H\n0.677356 0.802152 0.965708 H\n0.784908 0.936155 0.659947 H\n0.943198 0.945157 0.670561 H\n0.565535 0.820359 0.967512 H\n0.099886 0.942052 0.924326 H\n0.631878 0.926098 0.994345 H\n0.126995 0.277783 0.326143 Pt\n0.616250 0.444581 0.264680 Pt\n0.373005 0.277783 0.826143 Pt\n0.116250 0.555419 0.235320 Pt\n0.883750 0.444581 0.764680 Pt\n0.626995 0.722217 0.173857 Pt\n0.383750 0.555419 0.735320 Pt\n0.873005 0.722217 0.673857 Pt\n0.443420 0.097069 0.262258 Br\n0.154886 0.192800 0.037995 Br\n0.877722 0.129234 0.495804 Br\n0.056580 0.097069 0.762258 Br\n0.345114 0.192800 0.537995 Br\n0.890477 0.381303 0.128988 Br\n0.354967 0.455114 0.083988 Br\n0.622278 0.129234 0.995804 Br\n0.609523 0.381303 0.628988 Br\n0.145033 0.455114 0.583988 Br\n0.854967 0.544886 0.416012 Br\n0.390477 0.618697 0.371012 Br\n0.377722 0.870766 0.004196 Br\n0.645033 0.544886 0.916012 Br\n0.109523 0.618697 0.871012 Br\n0.654886 0.807200 0.462005 Br\n0.943420 0.902931 0.237742 Br\n0.122278 0.870766 0.504196 Br\n0.845114 0.807200 0.962005 Br\n0.556580 0.902931 0.737742 Br\n0.036111 0.148893 0.296914 N\n0.230607 0.159828 0.306243 N\n0.124683 0.171135 0.494193 N\n0.610040 0.317858 0.173439 N\n0.463889 0.148893 0.796914 N\n0.712916 0.325100 0.364186 N\n0.125342 0.409519 0.166849 N\n0.269393 0.159828 0.806243 N\n0.512644 0.342035 0.365899 N\n0.033819 0.412360 0.335552 N\n0.206729 0.427262 0.337670 N\n0.375317 0.171135 0.994193 N\n0.889960 0.317858 0.673439 N\n0.706729 0.572738 0.162330 N\n0.533819 0.587640 0.164448 N\n0.787084 0.325100 0.864186 N\n0.374658 0.409519 0.666849 N\n0.987356 0.342035 0.865899 N\n0.012644 0.657965 0.134101 N\n0.625342 0.590481 0.333151 N\n0.212916 0.674900 0.135814 N\n0.466181 0.412360 0.835552 N\n0.293271 0.427262 0.837670 N\n0.110040 0.682142 0.326561 N\n0.624683 0.828865 0.005807 N\n0.793271 0.572738 0.662330 N\n0.966181 0.587640 0.664448 N\n0.487356 0.657965 0.634101 N\n0.730607 0.840172 0.193757 N\n0.874658 0.590481 0.833151 N\n0.287084 0.674900 0.635814 N\n0.536111 0.851107 0.203086 N\n0.389960 0.682142 0.826561 N\n0.875317 0.828865 0.505807 N\n0.769393 0.840172 0.693757 N\n0.963889 0.851107 0.703086 N\n0.750468 0.119705 0.238018 O\n0.615574 0.108099 0.497952 O\n0.749532 0.119705 0.738018 O\n0.884426 0.108099 0.997952 O\n0.115574 0.891901 0.002048 O\n0.250468 0.880295 0.261982 O\n0.384426 0.891901 0.502048 O\n0.249532 0.880295 0.761982 O\n",
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],
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"formula_full": "H112 Pt8 Br20 N36 O8",
"formula_reduced": "H28Pt2Br5N9O2",
"formula_anonymous": "A2B2C5D9E28",
"energy": -915.51852294,
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"updated_at": "2021-11-28T01:34:29.050000Z",
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},
{
"id": "mp-1194852",
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},
{
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}
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}