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{
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"results": [
{
"id": "mp-1185237",
"created_at": "2022-09-04T14:41:45.378062Z",
"structure_string": "Li1 W3\n1.0\n3.934214 0.000000 0.000000\n0.000000 3.934214 0.000000\n0.000000 0.000000 3.934214\nLi W\n1 3\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 W\n0.500000 0.000000 0.500000 W\n0.500000 0.500000 0.000000 W\n",
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"density": 15.228881545133184,
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"volume": 60.893920865046184,
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"formula_full": "Li1 W3",
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{
"id": "mp-530585",
"created_at": "2022-09-04T14:41:45.382023Z",
"structure_string": "La14 Mn16 O48\n1.0\n7.850382 0.000000 0.000000\n-3.804676 8.721705 0.000000\n-3.889332 -1.853990 14.032224\nLa Mn O\n14 16 48\ndirect\n0.877206 0.380436 0.876342 La\n0.122810 0.118372 0.628288 La\n0.372908 0.373867 0.875672 La\n0.499694 0.750889 0.748624 La\n0.379472 0.876345 0.373688 La\n0.620528 0.123655 0.626312 La\n0.748245 0.502422 0.500980 La\n0.627092 0.626133 0.124328 La\n0.877190 0.881628 0.371712 La\n0.251755 0.497578 0.499020 La\n0.122794 0.619564 0.123658 La\n0.243563 0.992946 0.996063 La\n0.500306 0.249111 0.251376 La\n0.756437 0.007054 0.003937 La\n0.812684 0.689432 0.935207 Mn\n0.936751 0.059433 0.812412 Mn\n0.060657 0.440061 0.687951 Mn\n0.433326 0.059874 0.812569 Mn\n0.184508 0.810495 0.563538 Mn\n0.310167 0.187847 0.435873 Mn\n0.566463 0.440558 0.688244 Mn\n0.689833 0.812153 0.564127 Mn\n0.433537 0.559442 0.311756 Mn\n0.566674 0.940126 0.187431 Mn\n0.815492 0.189505 0.436462 Mn\n0.939343 0.559939 0.312049 Mn\n0.690062 0.312069 0.065063 Mn\n0.063249 0.940567 0.187588 Mn\n0.187316 0.310568 0.064793 Mn\n0.309938 0.687931 0.934937 Mn\n0.041981 0.265776 0.766231 O\n0.204302 0.072480 0.836373 O\n0.056496 0.685000 0.928975 O\n0.425799 0.893868 0.893291 O\n0.303316 0.928874 0.691152 O\n0.241118 0.576638 0.808089 O\n0.288353 0.012921 0.514066 O\n0.646461 0.538877 0.820724 O\n0.442314 0.805280 0.580319 O\n0.601784 0.212315 0.931838 O\n0.301008 0.436960 0.665452 O\n0.455635 0.236863 0.738488 O\n0.635453 0.629665 0.629477 O\n0.807835 0.412151 0.706185 O\n0.527288 0.671261 0.442532 O\n0.684232 0.075884 0.794778 O\n0.472712 0.328739 0.557468 O\n0.821130 0.868587 0.867906 O\n0.544365 0.763137 0.261512 O\n0.903787 0.287256 0.573202 O\n0.698992 0.563040 0.334548 O\n0.833502 0.969853 0.676977 O\n0.557686 0.194720 0.419681 O\n0.711647 0.987079 0.485934 O\n0.909419 0.398173 0.398945 O\n0.071525 0.179467 0.462449 O\n0.758882 0.423362 0.191911 O\n0.928475 0.820533 0.537551 O\n0.696684 0.071126 0.308848 O\n0.090581 0.601827 0.601055 O\n0.784948 0.515189 0.015827 O\n0.166498 0.030147 0.323023 O\n0.943504 0.315000 0.071025 O\n0.096213 0.712744 0.426798 O\n0.795698 0.927520 0.163627 O\n0.958019 0.734224 0.233769 O\n0.178870 0.131413 0.132094 O\n0.315768 0.924116 0.205222 O\n0.029433 0.166115 0.945184 O\n0.192165 0.587849 0.293815 O\n0.970567 0.833885 0.054816 O\n0.364547 0.370335 0.370523 O\n0.398216 0.787685 0.068162 O\n0.353539 0.461123 0.179276 O\n0.215052 0.484811 0.984173 O\n0.570943 0.683079 0.959715 O\n0.429057 0.316921 0.040285 O\n0.574201 0.106132 0.106709 O\n",
"nsites": 78,
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"elements": [
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"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 6.20762109377089,
"density_atomic": 0.08118502161605595,
"volume": 960.7683590808326,
"volume_molar": 7.417797815562818,
"formula_full": "La14 Mn16 O48",
"formula_reduced": "La7Mn8O24",
"formula_anonymous": "A7B8C24",
"energy": -677.43591049,
"energy_per_atom": -8.68507577551282,
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"updated_at": "2021-11-28T01:35:23.156000Z",
"spacegroup": 2
},
{
"id": "mp-1225495",
"created_at": "2022-09-04T14:41:36.584159Z",
"structure_string": "Er1 Mn1 Fe1 O4\n1.0\n8.139338 -1.780568 0.000000\n8.139338 1.780568 0.000000\n7.749819 0.000000 3.059338\nEr Mn Fe O\n1 1 1 4\ndirect\n0.001101 0.001101 0.001101 Er\n0.210004 0.210004 0.210004 Mn\n0.787031 0.787031 0.787031 Fe\n0.705665 0.705665 0.705665 O\n0.289325 0.289325 0.289325 O\n0.872036 0.872036 0.872036 O\n0.129638 0.129638 0.129638 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Er",
"Mn",
"Fe",
"O"
],
"chemical_system": "Er-Fe-Mn-O",
"density": 6.405019259315531,
"density_atomic": 0.07893923903004604,
"volume": 88.67579781628808,
"volume_molar": 7.628830520785535,
"formula_full": "Er1 Mn1 Fe1 O4",
"formula_reduced": "ErMnFeO4",
"formula_anonymous": "ABCD4",
"energy": -59.53234651,
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"updated_at": "2021-11-28T01:35:29.696000Z",
"spacegroup": 160
},
{
"id": "mp-1206327",
"created_at": "2022-09-04T14:41:45.398187Z",
"structure_string": "Th2 Ni1 C2\n1.0\n-1.884757 1.884757 6.154295\n1.884757 -1.884757 6.154295\n1.884757 1.884757 -6.154295\nTh Ni C\n2 1 2\ndirect\n0.353890 0.353890 0.000000 Th\n0.646110 0.646110 0.000000 Th\n0.000000 0.000000 0.000000 Ni\n0.156233 0.156233 0.000000 C\n0.843767 0.843767 0.000000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
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"Ni",
"C"
],
"chemical_system": "C-Ni-Th",
"density": 10.382964291197574,
"density_atomic": 0.05717694844791282,
"volume": 87.44782881435007,
"volume_molar": 10.532462685528,
"formula_full": "Th2 Ni1 C2",
"formula_reduced": "Th2NiC2",
"formula_anonymous": "AB2C2",
"energy": -40.96905657,
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"total_magnetization": 3.67e-05,
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"updated_at": "2021-11-28T01:35:25.974000Z",
"spacegroup": 139
},
{
"id": "mp-759157",
"created_at": "2022-09-04T14:41:36.587828Z",
"structure_string": "V6 O4 F12\n1.0\n5.198761 0.000000 0.000000\n-0.041140 7.199392 0.000000\n-0.119547 -1.500763 7.481210\nV O F\n6 4 12\ndirect\n0.720262 0.339159 0.182485 V\n0.259268 0.676375 0.312158 V\n0.236755 0.171148 0.324068 V\n0.763245 0.828852 0.675932 V\n0.740732 0.323625 0.687842 V\n0.279738 0.660841 0.817515 V\n0.151082 0.941699 0.325646 O\n0.397040 0.422903 0.299930 O\n0.602960 0.577097 0.700070 O\n0.848918 0.058301 0.674354 O\n0.393983 0.677776 0.068378 F\n0.036755 0.193312 0.108288 F\n0.923929 0.572533 0.199857 F\n0.553185 0.091738 0.191574 F\n0.582006 0.786620 0.442246 F\n0.909728 0.310232 0.432892 F\n0.090272 0.689768 0.567108 F\n0.417994 0.213380 0.557754 F\n0.446815 0.908262 0.808426 F\n0.076071 0.427467 0.800143 F\n0.963245 0.806688 0.891712 F\n0.606017 0.322224 0.931622 F\n",
"nsites": 22,
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"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 3.544150103365512,
"density_atomic": 0.07856971208587207,
"volume": 280.00611706398126,
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"formula_full": "V6 O4 F12",
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"energy": -161.89473443,
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"band_gap": 1.0804,
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"updated_at": "2021-11-28T01:35:27.574000Z",
"spacegroup": 2
},
{
"id": "mp-1210244",
"created_at": "2022-09-04T14:41:45.447442Z",
"structure_string": "Pr46 Mg8 Pt14\n1.0\n5.113846 -8.857442 0.000000\n5.113846 8.857442 0.000000\n0.000000 0.000000 23.107710\nPr Mg Pt\n46 8 14\ndirect\n0.206009 0.412018 0.720235 Pr\n0.206009 0.793991 0.720235 Pr\n0.793991 0.587982 0.220235 Pr\n0.587982 0.793991 0.720235 Pr\n0.793991 0.206009 0.220235 Pr\n0.412018 0.206009 0.220235 Pr\n0.793634 0.587268 0.946035 Pr\n0.793634 0.206366 0.946035 Pr\n0.206366 0.412732 0.446035 Pr\n0.412732 0.206366 0.946035 Pr\n0.206366 0.793634 0.446035 Pr\n0.587268 0.793634 0.446035 Pr\n0.211828 0.423657 0.990265 Pr\n0.211828 0.788172 0.990265 Pr\n0.788172 0.576343 0.490265 Pr\n0.576343 0.788172 0.990265 Pr\n0.788172 0.211828 0.490265 Pr\n0.423657 0.211828 0.490265 Pr\n0.870758 0.741515 0.635233 Pr\n0.870758 0.129242 0.635233 Pr\n0.129242 0.258485 0.135233 Pr\n0.258485 0.129242 0.635233 Pr\n0.129242 0.870758 0.135233 Pr\n0.741515 0.870758 0.135233 Pr\n0.456369 0.912739 0.856466 Pr\n0.456369 0.543631 0.856466 Pr\n0.543631 0.087261 0.356466 Pr\n0.087261 0.543631 0.856466 Pr\n0.543631 0.456369 0.356466 Pr\n0.912739 0.456369 0.356466 Pr\n0.000000 0.000000 0.998634 Pr\n0.000000 0.000000 0.498634 Pr\n0.461478 0.922955 0.585245 Pr\n0.461478 0.538522 0.585245 Pr\n0.538522 0.077045 0.085245 Pr\n0.077045 0.538522 0.585245 Pr\n0.538522 0.461478 0.085245 Pr\n0.922955 0.461478 0.085245 Pr\n0.797989 0.595977 0.782820 Pr\n0.797989 0.202011 0.782820 Pr\n0.202011 0.404023 0.282820 Pr\n0.404023 0.202011 0.782820 Pr\n0.202011 0.797989 0.282820 Pr\n0.595977 0.797989 0.282820 Pr\n0.666667 0.333333 0.642955 Pr\n0.333333 0.666667 0.142955 Pr\n0.000000 0.000000 0.749814 Mg\n0.000000 0.000000 0.249814 Mg\n0.105993 0.211985 0.863093 Mg\n0.105993 0.894007 0.863093 Mg\n0.894007 0.788015 0.363093 Mg\n0.788015 0.894007 0.863093 Mg\n0.894007 0.105993 0.363093 Mg\n0.211985 0.105993 0.363093 Mg\n0.522341 0.044682 0.710234 Pt\n0.522341 0.477659 0.710234 Pt\n0.477659 0.955318 0.210234 Pt\n0.955318 0.477659 0.710234 Pt\n0.477659 0.522341 0.210234 Pt\n0.044682 0.522341 0.210234 Pt\n0.666667 0.333333 0.861957 Pt\n0.333333 0.666667 0.361957 Pt\n0.143393 0.286786 0.564827 Pt\n0.143393 0.856607 0.564827 Pt\n0.856607 0.713214 0.064827 Pt\n0.713214 0.856607 0.564827 Pt\n0.856607 0.143393 0.064827 Pt\n0.286786 0.143393 0.064827 Pt\n",
"nsites": 68,
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"elements": [
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],
"chemical_system": "Mg-Pr-Pt",
"density": 7.4623284315007465,
"density_atomic": 0.03248374150926608,
"volume": 2093.354916662011,
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"formula_full": "Pr46 Mg8 Pt14",
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"energy": -353.01777609,
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"updated_at": "2021-11-28T01:35:24.790000Z",
"spacegroup": 186
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{
"id": "mp-770345",
"created_at": "2022-09-04T14:41:35.931596Z",
"structure_string": "Li12 V4 B8 O24\n1.0\n7.752785 0.000000 0.000000\n0.000000 6.047658 0.000000\n0.000000 5.119883 9.663286\nLi V B O\n12 4 8 24\ndirect\n0.706476 0.605179 0.873567 Li\n0.803109 0.046014 0.433307 Li\n0.552948 0.719446 0.615600 Li\n0.052948 0.280554 0.884400 Li\n0.206476 0.394821 0.626433 Li\n0.696891 0.046014 0.933307 Li\n0.303109 0.953986 0.066693 Li\n0.793524 0.605179 0.373567 Li\n0.947052 0.719446 0.115600 Li\n0.447052 0.280554 0.384400 Li\n0.196891 0.953986 0.566693 Li\n0.293524 0.394821 0.126433 Li\n0.627428 0.089990 0.173598 V\n0.127428 0.910010 0.326402 V\n0.872572 0.089990 0.673598 V\n0.372572 0.910010 0.826402 V\n0.909901 0.634394 0.625282 B\n0.942793 0.193643 0.111769 B\n0.409901 0.365606 0.874718 B\n0.442793 0.806357 0.388231 B\n0.557207 0.193643 0.611769 B\n0.590099 0.634394 0.125282 B\n0.057207 0.806357 0.888231 B\n0.090099 0.365606 0.374718 B\n0.793371 0.758675 0.669300 O\n0.452240 0.613688 0.793555 O\n0.981953 0.770355 0.495751 O\n0.823143 0.276028 0.007087 O\n0.880600 0.119887 0.243995 O\n0.481953 0.229645 0.004249 O\n0.113068 0.147819 0.099643 O\n0.613068 0.852181 0.400357 O\n0.380600 0.880113 0.256005 O\n0.323143 0.723972 0.492913 O\n0.952240 0.386312 0.706445 O\n0.293371 0.241325 0.830700 O\n0.706629 0.758675 0.169300 O\n0.047760 0.613688 0.293555 O\n0.676857 0.276028 0.507087 O\n0.619400 0.119887 0.743995 O\n0.386932 0.147819 0.599643 O\n0.886932 0.852181 0.900357 O\n0.518047 0.770355 0.995751 O\n0.119400 0.880113 0.756005 O\n0.176857 0.723972 0.992913 O\n0.018047 0.229645 0.504249 O\n0.547760 0.386312 0.206445 O\n0.206629 0.241325 0.330700 O\n",
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"B",
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"formula_full": "Li12 V4 B8 O24",
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"spacegroup": 14
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{
"id": "mp-1205522",
"created_at": "2022-09-04T14:41:35.729588Z",
"structure_string": "Y4 Fe2 Si4\n1.0\n2.079530 5.284635 0.000000\n-2.079530 5.284635 0.000000\n0.000000 4.896254 8.738952\nY Fe Si\n4 2 4\ndirect\n0.000244 0.000244 0.328061 Y\n0.999756 0.999756 0.671939 Y\n0.811480 0.811480 0.108950 Y\n0.188520 0.188520 0.891050 Y\n0.727932 0.727932 0.623925 Fe\n0.272068 0.272068 0.376075 Fe\n0.655676 0.655676 0.435683 Si\n0.344324 0.344324 0.564317 Si\n0.500601 0.500601 0.126131 Si\n0.499399 0.499399 0.873869 Si\n",
"nsites": 10,
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"formula_full": "Y4 Fe2 Si4",
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"energy": -71.33475951,
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{
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"elements": [
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],
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"updated_at": "2021-11-28T01:35:29.369000Z",
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},
{
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"created_at": "2022-09-04T14:41:45.485052Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-2.954350 0.000000 0.000000\n-0.217087 -9.860785 0.000000\n1.376447 2.950428 9.799956\nLi Mn Co O\n9 2 5 16\ndirect\n0.451319 0.685346 0.887283 Li\n0.948416 0.195198 0.881291 Li\n0.051584 0.804802 0.118709 Li\n0.548681 0.314654 0.112717 Li\n0.690475 0.941437 0.375251 Li\n0.193163 0.436471 0.376169 Li\n0.309525 0.058563 0.624749 Li\n0.806837 0.563529 0.623831 Li\n0.000000 0.500000 0.000000 Li\n0.387335 0.377197 0.756574 Mn\n0.612665 0.622803 0.243426 Mn\n0.877651 0.872137 0.749578 Co\n0.500000 0.000000 0.000000 Co\n0.122349 0.127863 0.250422 Co\n0.244901 0.747457 0.501144 Co\n0.755099 0.252543 0.498856 Co\n0.901655 0.511220 0.802907 O\n0.408537 0.022699 0.817578 O\n0.538802 0.657871 0.077784 O\n0.029542 0.152077 0.068884 O\n0.138839 0.763309 0.315393 O\n0.651180 0.274511 0.319060 O\n0.818427 0.898106 0.565740 O\n0.320939 0.394516 0.565078 O\n0.970458 0.847923 0.931116 O\n0.461198 0.342129 0.922216 O\n0.591463 0.977301 0.182422 O\n0.098345 0.488780 0.197093 O\n0.181573 0.101894 0.434260 O\n0.679061 0.605484 0.434922 O\n0.861161 0.236691 0.684607 O\n0.348820 0.725489 0.680940 O\n",
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"chemical_system": "Co-Li-Mn-O",
"density": 4.205239301398513,
"density_atomic": 0.11208627030378715,
"volume": 285.4943777973027,
"volume_molar": 5.372772904012424,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
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"updated_at": "2021-11-28T01:35:20.711000Z",
"spacegroup": 2
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{
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"created_at": "2022-09-04T14:41:45.489831Z",
"structure_string": "Sm3 In3 Ni3\n1.0\n7.915956 0.042553 0.000000\n-3.921126 6.876696 0.000000\n0.000000 0.000000 3.659767\nSm In Ni\n3 3 3\ndirect\n0.337302 0.337302 0.500000 Sm\n0.665534 0.001702 0.500000 Sm\n0.001702 0.665534 0.500000 Sm\n0.668931 0.668931 0.000000 In\n0.331492 0.000345 0.000000 In\n0.000345 0.331492 0.000000 In\n0.998148 0.998148 0.000000 Ni\n0.665143 0.331502 0.000000 Ni\n0.331502 0.665143 0.000000 Ni\n",
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"density": 8.073784556713901,
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"formula_full": "Sm3 In3 Ni3",
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"updated_at": "2021-11-28T01:35:22.150000Z",
"spacegroup": 187
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{
"id": "mp-773064",
"created_at": "2022-09-04T14:41:47.959813Z",
"structure_string": "V2 Rh2 O8\n1.0\n-3.286042 3.286042 2.948991\n3.286042 -3.286042 2.948991\n3.286042 3.286042 -2.948991\nV Rh O\n2 2 8\ndirect\n0.258934 0.758934 0.500000 V\n0.008934 0.008934 0.000000 V\n0.746619 0.246619 0.500000 Rh\n0.496619 0.496619 0.000000 Rh\n0.959183 0.766956 0.192227 O\n0.429821 0.230268 0.199553 O\n0.016956 0.324728 0.307773 O\n0.480268 0.780715 0.300447 O\n0.016956 0.709183 0.692227 O\n0.480268 0.179821 0.699553 O\n0.574728 0.766956 0.807773 O\n0.030715 0.230268 0.800447 O\n",
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]
}