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{
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{
"id": "mp-1234",
"created_at": "2022-09-04T14:47:43.485861Z",
"structure_string": "Lu2 Al4\n1.0\n0.000000 3.881125 3.881125\n3.881125 0.000000 3.881125\n3.881125 3.881125 0.000000\nLu Al\n2 4\ndirect\n0.250000 0.250000 0.250000 Lu\n0.000000 0.000000 0.000000 Lu\n0.625000 0.125000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n",
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{
"id": "mp-640442",
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"structure_string": "Na34 In24 Ga58\n1.0\n0.000000 11.009253 11.009253\n11.009253 0.000000 11.009253\n11.009253 11.009253 0.000000\nNa In Ga\n34 24 58\ndirect\n0.496092 0.884324 0.123492 Na\n0.275116 0.908295 0.908295 Na\n0.496092 0.123492 0.884324 Na\n0.123492 0.884324 0.496092 Na\n0.126508 0.753908 0.753908 Na\n0.365676 0.753908 0.126508 Na\n0.123492 0.496092 0.884324 Na\n0.250000 0.250000 0.250000 Na\n0.974884 0.341705 0.341705 Na\n0.341705 0.974884 0.341705 Na\n0.341705 0.341705 0.974884 Na\n0.753908 0.126508 0.753908 Na\n0.365676 0.753908 0.753908 Na\n0.884324 0.496092 0.496092 Na\n0.496092 0.496092 0.123492 Na\n0.496092 0.884324 0.496092 Na\n0.753908 0.365676 0.126508 Na\n0.126508 0.365676 0.753908 Na\n0.908295 0.275116 0.908295 Na\n0.753908 0.753908 0.126508 Na\n0.753908 0.365676 0.753908 Na\n0.496092 0.123492 0.496092 Na\n0.753908 0.126508 0.365676 Na\n0.000000 0.000000 0.000000 Na\n0.123492 0.496092 0.496092 Na\n0.908295 0.908295 0.908295 Na\n0.884324 0.123492 0.496092 Na\n0.126508 0.753908 0.365676 Na\n0.496092 0.496092 0.884324 Na\n0.341705 0.341705 0.341705 Na\n0.753908 0.753908 0.365676 Na\n0.908295 0.908295 0.275116 Na\n0.884324 0.496092 0.123492 Na\n0.365676 0.126508 0.753908 Na\n0.742674 0.353291 0.353291 In\n0.896709 0.896709 0.507326 In\n0.507326 0.699255 0.896709 In\n0.353291 0.550745 0.742674 In\n0.353291 0.550745 0.353291 In\n0.353291 0.353291 0.742674 In\n0.353291 0.742674 0.550745 In\n0.742674 0.550745 0.353291 In\n0.507326 0.896709 0.896709 In\n0.896709 0.507326 0.699255 In\n0.699255 0.896709 0.896709 In\n0.550745 0.353291 0.353291 In\n0.550745 0.353291 0.742674 In\n0.742674 0.353291 0.550745 In\n0.550745 0.742674 0.353291 In\n0.896709 0.507326 0.896709 In\n0.896709 0.699255 0.896709 In\n0.896709 0.699255 0.507326 In\n0.507326 0.896709 0.699255 In\n0.353291 0.742674 0.353291 In\n0.353291 0.353291 0.550745 In\n0.699255 0.896709 0.507326 In\n0.699255 0.507326 0.896709 In\n0.896709 0.896709 0.699255 In\n0.234873 0.942698 0.234873 Ga\n0.131173 0.783668 0.953986 Ga\n0.585178 0.244465 0.585178 Ga\n0.015127 0.662444 0.307302 Ga\n0.131173 0.131173 0.953986 Ga\n0.234873 0.942698 0.587556 Ga\n0.015127 0.015127 0.662444 Ga\n0.005535 0.664822 0.664822 Ga\n0.783668 0.953986 0.131173 Ga\n0.131173 0.783668 0.131173 Ga\n0.942698 0.587556 0.234873 Ga\n0.118827 0.118827 0.466332 Ga\n0.783668 0.131173 0.953986 Ga\n0.585178 0.585178 0.585178 Ga\n0.296014 0.118827 0.118827 Ga\n0.131173 0.953986 0.131173 Ga\n0.587556 0.234873 0.942698 Ga\n0.662444 0.015127 0.307302 Ga\n0.664822 0.664822 0.005535 Ga\n0.296014 0.466332 0.118827 Ga\n0.118827 0.466332 0.118827 Ga\n0.118827 0.466332 0.296014 Ga\n0.131173 0.131173 0.783668 Ga\n0.307302 0.015127 0.015127 Ga\n0.466332 0.118827 0.296014 Ga\n0.750000 0.750000 0.750000 Ga\n0.234873 0.234873 0.587556 Ga\n0.244465 0.585178 0.585178 Ga\n0.015127 0.307302 0.662444 Ga\n0.664822 0.664822 0.664822 Ga\n0.587556 0.234873 0.234873 Ga\n0.131173 0.953986 0.783668 Ga\n0.953986 0.131173 0.131173 Ga\n0.783668 0.131173 0.131173 Ga\n0.664822 0.005535 0.664822 Ga\n0.015127 0.662444 0.015127 Ga\n0.118827 0.118827 0.296014 Ga\n0.585178 0.585178 0.244465 Ga\n0.662444 0.307302 0.015127 Ga\n0.015127 0.015127 0.307302 Ga\n0.466332 0.118827 0.118827 Ga\n0.587556 0.942698 0.234873 Ga\n0.942698 0.234873 0.234873 Ga\n0.662444 0.015127 0.015127 Ga\n0.234873 0.587556 0.234873 Ga\n0.307302 0.662444 0.015127 Ga\n0.466332 0.296014 0.118827 Ga\n0.118827 0.296014 0.118827 Ga\n0.953986 0.783668 0.131173 Ga\n0.234873 0.587556 0.942698 Ga\n0.942698 0.234873 0.587556 Ga\n0.118827 0.296014 0.466332 Ga\n0.500000 0.500000 0.500000 Ga\n0.296014 0.118827 0.466332 Ga\n0.953986 0.131173 0.783668 Ga\n0.307302 0.015127 0.662444 Ga\n0.234873 0.234873 0.942698 Ga\n0.015127 0.307302 0.015127 Ga\n",
"nsites": 116,
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"elements": [
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"chemical_system": "Ga-In-Na",
"density": 4.717202707520245,
"density_atomic": 0.043466476528230165,
"volume": 2668.7233303730404,
"volume_molar": 13.854678918105545,
"formula_full": "Na34 In24 Ga58",
"formula_reduced": "Na17In12Ga29",
"formula_anonymous": "A12B17C29",
"energy": -302.15327838,
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"updated_at": "2021-11-28T01:38:20.563000Z",
"spacegroup": 227
},
{
"id": "mp-756317",
"created_at": "2022-09-04T14:47:44.032328Z",
"structure_string": "Al4 Hg2 O8\n1.0\n0.000000 4.281905 4.281905\n4.281905 0.000000 4.281905\n4.281905 4.281905 0.000000\nAl Hg O\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n0.625000 0.625000 0.125000 Al\n0.625000 0.125000 0.625000 Al\n0.250000 0.250000 0.250000 Hg\n0.000000 0.000000 0.000000 Hg\n0.397490 0.807529 0.397490 O\n0.397490 0.397490 0.807529 O\n0.852510 0.442471 0.852510 O\n0.852510 0.852510 0.442471 O\n0.852510 0.852510 0.852510 O\n0.442471 0.852510 0.852510 O\n0.807529 0.397490 0.397490 O\n0.397490 0.397490 0.397490 O\n",
"nsites": 14,
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"elements": [
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"density": 6.737775668397361,
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"volume": 157.0149765191886,
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"formula_full": "Al4 Hg2 O8",
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"formula_anonymous": "AB2C4",
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"updated_at": "2021-11-28T01:38:18.904000Z",
"spacegroup": 227
},
{
"id": "mp-25283",
"created_at": "2022-09-04T14:47:44.220326Z",
"structure_string": "V4 O8\n1.0\n5.129364 0.006660 2.955498\n1.716187 4.833971 -2.956286\n-5.136383 0.002721 2.967990\nV O\n4 8\ndirect\n0.499986 0.499970 0.000011 V\n0.999964 0.000012 0.499925 V\n0.999955 0.499936 0.999969 V\n0.000082 0.500105 0.500096 V\n0.760692 0.734372 0.033110 O\n0.201365 0.737883 0.466616 O\n0.239282 0.265562 0.966839 O\n0.227818 0.701257 0.966943 O\n0.798637 0.262157 0.533388 O\n0.234364 0.271072 0.532956 O\n0.765638 0.728949 0.467041 O\n0.772224 0.298731 0.033111 O\n",
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"elements": [
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},
{
"id": "mp-684027",
"created_at": "2022-09-04T14:47:44.312265Z",
"structure_string": "Mg6 Mn4 Al36\n1.0\n0.000000 7.209417 7.209417\n7.209417 0.000000 7.209417\n7.209417 7.209417 0.000000\nMg Mn Al\n6 4 36\ndirect\n0.250000 0.250000 0.250000 Mg\n0.625000 0.125000 0.125000 Mg\n0.125000 0.625000 0.125000 Mg\n0.000000 0.000000 0.000000 Mg\n0.125000 0.125000 0.125000 Mg\n0.125000 0.125000 0.625000 Mg\n0.625000 0.625000 0.125000 Mn\n0.625000 0.625000 0.625000 Mn\n0.625000 0.125000 0.625000 Mn\n0.125000 0.625000 0.625000 Mn\n0.334947 0.066446 0.799303 Al\n0.066446 0.799303 0.334947 Al\n0.915053 0.183554 0.450697 Al\n0.183554 0.450697 0.450697 Al\n0.066446 0.334947 0.799303 Al\n0.799303 0.799303 0.066446 Al\n0.799303 0.066446 0.799303 Al\n0.637418 0.637418 0.362582 Al\n0.799303 0.334947 0.066446 Al\n0.450697 0.450697 0.183554 Al\n0.450697 0.915053 0.450697 Al\n0.799303 0.066446 0.334947 Al\n0.637418 0.362582 0.637418 Al\n0.450697 0.183554 0.915053 Al\n0.183554 0.915053 0.450697 Al\n0.887418 0.887418 0.612582 Al\n0.066446 0.799303 0.799303 Al\n0.334947 0.799303 0.066446 Al\n0.799303 0.334947 0.799303 Al\n0.915053 0.450697 0.183554 Al\n0.612582 0.887418 0.887418 Al\n0.637418 0.362582 0.362582 Al\n0.450697 0.183554 0.450697 Al\n0.612582 0.887418 0.612582 Al\n0.183554 0.450697 0.915053 Al\n0.915053 0.450697 0.450697 Al\n0.362582 0.637418 0.637418 Al\n0.612582 0.612582 0.887418 Al\n0.887418 0.612582 0.612582 Al\n0.362582 0.362582 0.637418 Al\n0.450697 0.450697 0.915053 Al\n0.799303 0.799303 0.334947 Al\n0.334947 0.799303 0.799303 Al\n0.362582 0.637418 0.362582 Al\n0.887418 0.612582 0.887418 Al\n0.450697 0.915053 0.183554 Al\n",
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"density": 2.962260814924126,
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"volume": 749.4288963214019,
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"formula_full": "Mg6 Mn4 Al36",
"formula_reduced": "Mg3(MnAl9)2",
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{
"id": "mp-504732",
"created_at": "2022-09-04T14:47:44.317771Z",
"structure_string": "Ti12 Mn12 O4\n1.0\n0.000000 5.946461 5.946461\n5.946461 0.000000 5.946461\n5.946461 5.946461 0.000000\nTi Mn O\n12 12 4\ndirect\n0.932035 0.932035 0.567965 Ti\n0.682035 0.317965 0.317965 Ti\n0.317965 0.682035 0.682035 Ti\n0.682035 0.682035 0.317965 Ti\n0.682035 0.317965 0.682035 Ti\n0.317965 0.682035 0.317965 Ti\n0.567965 0.932035 0.567965 Ti\n0.567965 0.932035 0.932035 Ti\n0.932035 0.567965 0.567965 Ti\n0.932035 0.567965 0.932035 Ti\n0.317965 0.317965 0.682035 Ti\n0.567965 0.567965 0.932035 Ti\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n0.911290 0.266130 0.911290 Mn\n0.338710 0.338710 0.983870 Mn\n0.983870 0.338710 0.338710 Mn\n0.338710 0.338710 0.338710 Mn\n0.266130 0.911290 0.911290 Mn\n0.911290 0.911290 0.911290 Mn\n0.911290 0.911290 0.266130 Mn\n0.338710 0.983870 0.338710 Mn\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.625000 0.625000 O\n",
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"formula_full": "Ti12 Mn12 O4",
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{
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"structure_string": "Ce2 Pt4\n1.0\n0.000000 3.885372 3.885372\n3.885372 0.000000 3.885372\n3.885372 3.885372 0.000000\nCe Pt\n2 4\ndirect\n0.750000 0.750000 0.750000 Ce\n0.500000 0.500000 0.500000 Ce\n0.125000 0.625000 0.125000 Pt\n0.125000 0.125000 0.625000 Pt\n0.625000 0.125000 0.125000 Pt\n0.125000 0.125000 0.125000 Pt\n",
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{
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"structure_string": "Ca2 Pt4\n1.0\n0.000000 3.862111 3.862111\n3.862111 0.000000 3.862111\n3.862111 3.862111 0.000000\nCa Pt\n2 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Ca\n0.125000 0.625000 0.625000 Pt\n0.625000 0.625000 0.625000 Pt\n0.625000 0.625000 0.125000 Pt\n0.625000 0.125000 0.625000 Pt\n",
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{
"id": "mp-1443666",
"created_at": "2022-09-04T14:47:46.178200Z",
"structure_string": "Mg2 Ti4 S8\n1.0\n0.000000 5.179177 5.179177\n5.179177 0.000000 5.179177\n5.179177 5.179177 0.000000\nMg Ti S\n2 4 8\ndirect\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Mg\n0.125000 0.125000 0.125000 Ti\n0.625000 0.125000 0.125000 Ti\n0.125000 0.625000 0.125000 Ti\n0.125000 0.125000 0.625000 Ti\n0.365725 0.365725 0.365725 S\n0.347175 0.884275 0.884275 S\n0.884275 0.884275 0.347175 S\n0.884275 0.347175 0.884275 S\n0.365725 0.365725 0.902825 S\n0.365725 0.902825 0.365725 S\n0.884275 0.884275 0.884275 S\n0.902825 0.365725 0.365725 S\n",
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"formula_full": "Mg2 Ti4 S8",
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},
{
"id": "mp-1203280",
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"structure_string": "U2 Zn40 Ir4\n1.0\n0.000000 7.142305 7.142305\n7.142305 0.000000 7.142305\n7.142305 7.142305 0.000000\nU Zn Ir\n2 40 4\ndirect\n0.500000 0.500000 0.500000 U\n0.750000 0.750000 0.750000 U\n0.125000 0.625000 0.625000 Zn\n0.625000 0.125000 0.625000 Zn\n0.625000 0.625000 0.125000 Zn\n0.625000 0.625000 0.625000 Zn\n0.861012 0.861012 0.138988 Zn\n0.138988 0.138988 0.861012 Zn\n0.861012 0.138988 0.861012 Zn\n0.138988 0.861012 0.138988 Zn\n0.138988 0.861012 0.861012 Zn\n0.861012 0.138988 0.138988 Zn\n0.388988 0.388988 0.111012 Zn\n0.111012 0.111012 0.388988 Zn\n0.388988 0.111012 0.388988 Zn\n0.111012 0.388988 0.111012 Zn\n0.111012 0.388988 0.388988 Zn\n0.388988 0.111012 0.111012 Zn\n0.568210 0.303310 0.303310 Zn\n0.303310 0.568210 0.825170 Zn\n0.303310 0.825170 0.568210 Zn\n0.825170 0.303310 0.303310 Zn\n0.303310 0.303310 0.568210 Zn\n0.568210 0.825170 0.303310 Zn\n0.825170 0.568210 0.303310 Zn\n0.303310 0.303310 0.825170 Zn\n0.303310 0.568210 0.303310 Zn\n0.825170 0.303310 0.568210 Zn\n0.568210 0.303310 0.825170 Zn\n0.303310 0.825170 0.303310 Zn\n0.681790 0.946690 0.946690 Zn\n0.946690 0.681790 0.424830 Zn\n0.946690 0.424830 0.681790 Zn\n0.424830 0.946690 0.946690 Zn\n0.946690 0.946690 0.681790 Zn\n0.681790 0.424830 0.946690 Zn\n0.424830 0.681790 0.946690 Zn\n0.946690 0.946690 0.424830 Zn\n0.946690 0.681790 0.946690 Zn\n0.424830 0.946690 0.681790 Zn\n0.681790 0.946690 0.424830 Zn\n0.946690 0.424830 0.946690 Zn\n0.625000 0.125000 0.125000 Ir\n0.125000 0.625000 0.125000 Ir\n0.125000 0.125000 0.625000 Ir\n0.125000 0.125000 0.125000 Ir\n",
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"elements": [
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],
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"formula_full": "U2 Zn40 Ir4",
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{
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"structure_string": "Al8 Re12 B4\n1.0\n0.000000 5.378375 5.378375\n5.378375 0.000000 5.378375\n5.378375 5.378375 0.000000\nAl Re B\n8 12 4\ndirect\n0.914137 0.914137 0.257588 Al\n0.335863 0.335863 0.335863 Al\n0.257588 0.914137 0.914137 Al\n0.335863 0.992412 0.335863 Al\n0.992412 0.335863 0.335863 Al\n0.335863 0.335863 0.992412 Al\n0.914137 0.914137 0.914137 Al\n0.914137 0.257588 0.914137 Al\n0.691759 0.691759 0.308241 Re\n0.308241 0.691759 0.308241 Re\n0.558241 0.941759 0.558241 Re\n0.558241 0.941759 0.941759 Re\n0.941759 0.558241 0.558241 Re\n0.941759 0.558241 0.941759 Re\n0.308241 0.308241 0.691759 Re\n0.558241 0.558241 0.941759 Re\n0.308241 0.691759 0.691759 Re\n0.691759 0.308241 0.308241 Re\n0.941759 0.941759 0.558241 Re\n0.691759 0.308241 0.691759 Re\n0.125000 0.125000 0.125000 B\n0.125000 0.125000 0.625000 B\n0.625000 0.125000 0.125000 B\n0.125000 0.625000 0.125000 B\n",
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"elements": [
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],
"chemical_system": "Al-B-Re",
"density": 13.307277791243157,
"density_atomic": 0.07713083046365346,
"volume": 311.15962133079296,
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"formula_full": "Al8 Re12 B4",
"formula_reduced": "Al2Re3B",
"formula_anonymous": "AB2C3",
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{
"id": "mp-1104560",
"created_at": "2022-09-04T14:47:46.855180Z",
"structure_string": "Dy4 Cd2 Te8\n1.0\n0.000000 6.320657 6.320657\n6.320657 0.000000 6.320657\n6.320657 6.320657 0.000000\nDy Cd Te\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Dy\n0.625000 0.125000 0.625000 Dy\n0.625000 0.625000 0.125000 Dy\n0.625000 0.625000 0.625000 Dy\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Cd\n0.857334 0.380889 0.380889 Te\n0.380889 0.857334 0.380889 Te\n0.380889 0.380889 0.857334 Te\n0.380889 0.380889 0.380889 Te\n0.392666 0.869111 0.869111 Te\n0.869111 0.392666 0.869111 Te\n0.869111 0.869111 0.392666 Te\n0.869111 0.869111 0.869111 Te\n",
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],
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"density": 6.232814076592997,
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"volume": 505.02940530949724,
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"formula_full": "Dy4 Cd2 Te8",
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"energy": -64.34621347,
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"updated_at": "2021-11-28T01:38:25.293000Z",
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]
}