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{
"id": "jvasp-86324",
"created_at": "2022-09-04T14:38:07.235508Z",
"updated_at": "2022-09-04T14:38:07.235526Z",
"structure_string": "Pr2 Fe17\n1.0\n6.287186 0.030224 0.787971\n0.699108 6.248270 0.787971\n0.033631 0.030224 6.336283\nPr Fe\n2 17\ndirect\n0.344923 0.344922 0.344923 Pr\n0.655078 0.655076 0.655076 Pr\n0.849062 0.334426 0.334427 Fe\n0.150939 0.665572 0.665573 Fe\n0.665574 0.665572 0.150938 Fe\n0.665573 0.150938 0.665573 Fe\n0.285332 -0.000001 0.714668 Fe\n0.000000 0.714668 0.285332 Fe\n0.714669 0.285332 -0.000000 Fe\n0.334427 0.334426 0.849061 Fe\n0.285332 0.714668 -0.000000 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.909006 0.909004 0.909004 Fe\n0.090995 0.090995 0.090995 Fe\n0.334427 0.849061 0.334427 Fe\n0.000000 0.285332 0.714668 Fe\n0.714668 -0.000001 0.285332 Fe\n",
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{
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"updated_at": "2022-09-04T14:37:14.783114Z",
"structure_string": "Tb2 Fe17\n1.0\n6.208269 0.036009 0.801378\n0.709152 6.167738 0.801378\n0.040151 0.036009 6.259648\nTb Fe\n2 17\ndirect\n0.655674 0.655674 0.655674 Tb\n0.344326 0.344326 0.344326 Tb\n0.295623 0.704377 0.000000 Fe\n-0.000000 0.500000 0.000000 Fe\n0.846777 0.336521 0.336521 Fe\n0.336520 0.846777 0.336521 Fe\n0.663479 0.663480 0.153224 Fe\n-0.000000 0.000000 0.500000 Fe\n-0.000000 0.295623 0.704377 Fe\n0.336520 0.336521 0.846777 Fe\n0.295623 0.000000 0.704377 Fe\n-0.000000 0.704377 0.295623 Fe\n0.704377 0.295623 0.000000 Fe\n0.704377 0.000000 0.295623 Fe\n0.909528 0.909529 0.909529 Fe\n0.663479 0.153224 0.663480 Fe\n0.090472 0.090472 0.090472 Fe\n0.500000 0.000000 0.000000 Fe\n0.153223 0.663480 0.663480 Fe\n",
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{
"id": "jvasp-11446",
"created_at": "2022-09-04T14:37:19.886390Z",
"updated_at": "2022-09-04T14:37:19.886415Z",
"structure_string": "Th2 Co17\n1.0\n6.254381 0.003581 0.754899\n0.669689 6.218426 0.754899\n0.003985 0.003581 6.299774\nTh Co\n2 17\ndirect\n0.343134 0.343134 0.343134 Th\n0.656866 0.656866 0.656866 Th\n0.851520 0.344769 0.344769 Co\n0.148481 0.655231 0.655230 Co\n0.655231 0.655231 0.148480 Co\n0.655231 0.148480 0.655230 Co\n0.284539 -0.000000 0.715461 Co\n0.000000 0.715462 0.284538 Co\n0.715462 0.284538 0.000000 Co\n0.344770 0.344769 0.851519 Co\n0.284538 0.715462 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 -0.000000 0.000000 Co\n0.000000 -0.000000 0.500000 Co\n0.903048 0.903048 0.903047 Co\n0.096952 0.096952 0.096952 Co\n0.344770 0.851520 0.344769 Co\n0.000001 0.284538 0.715461 Co\n0.715462 -0.000000 0.284538 Co\n",
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"elements": [
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{
"id": "jvasp-20779",
"created_at": "2022-09-04T14:38:35.543097Z",
"updated_at": "2022-09-04T14:38:35.543126Z",
"structure_string": "Zr2 Be17\n1.0\n5.634899 0.005390 0.696113\n0.616066 5.601122 0.696113\n0.006009 0.005390 5.677730\nZr Be\n2 17\ndirect\n0.837471 0.837470 0.837469 Zr\n0.162530 0.162530 0.162530 Zr\n0.842381 0.842379 0.340282 Be\n0.842380 0.340283 0.842379 Be\n0.340283 0.842379 0.842379 Be\n0.659718 0.157620 0.157620 Be\n0.157621 0.157620 0.659717 Be\n0.157621 0.659717 0.157620 Be\n0.786225 0.500000 0.213774 Be\n0.403727 0.403726 0.403726 Be\n0.213776 0.500000 0.786224 Be\n0.500001 0.786225 0.213774 Be\n0.786225 0.213775 0.499999 Be\n0.500000 0.000000 0.500000 Be\n0.000001 0.500000 0.500000 Be\n0.500000 0.500000 -0.000001 Be\n0.596274 0.596273 0.596273 Be\n0.213776 0.786225 0.499999 Be\n0.500000 0.213775 0.786224 Be\n",
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{
"id": "jvasp-85849",
"created_at": "2022-09-04T14:35:46.429406Z",
"updated_at": "2022-09-04T14:35:46.429429Z",
"structure_string": "Nd2 Fe17\n1.0\n6.270945 0.033573 0.787573\n0.698996 6.231956 0.787573\n0.037348 0.033573 6.320097\nNd Fe\n2 17\ndirect\n0.655248 0.655247 0.655246 Nd\n0.344754 0.344753 0.344753 Nd\n0.334888 0.334887 0.848439 Fe\n0.334888 0.848439 0.334887 Fe\n0.848440 0.334887 0.334887 Fe\n0.151562 0.665113 0.665112 Fe\n0.665114 0.665113 0.151561 Fe\n0.665114 0.151561 0.665112 Fe\n0.287093 -0.000000 0.712908 Fe\n0.090973 0.090973 0.090973 Fe\n0.712908 -0.000000 0.287092 Fe\n0.000000 0.287092 0.712908 Fe\n0.287093 0.712908 -0.000001 Fe\n0.000000 0.500000 -0.000000 Fe\n0.500000 -0.000000 -0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.909029 0.909027 0.909026 Fe\n0.712908 0.287092 -0.000001 Fe\n0.000001 0.712908 0.287092 Fe\n",
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{
"id": "jvasp-98745",
"created_at": "2022-09-04T14:36:07.584501Z",
"updated_at": "2022-09-04T14:36:07.584528Z",
"structure_string": "V8 S8 O44\n1.0\n8.980776 0.000000 0.000000\n0.000000 9.165703 -2.404769\n0.000000 -0.018770 9.914986\nV S O\n8 8 44\ndirect\n0.375765 0.877004 0.177667 V\n0.867549 0.644511 0.330335 V\n0.367548 0.855488 0.669665 V\n0.132452 0.355488 0.669665 V\n0.875766 0.622995 0.822334 V\n0.124235 0.377004 0.177667 V\n0.624235 0.122996 0.822334 V\n0.632452 0.144512 0.330335 V\n0.574895 0.786658 0.897588 S\n0.925106 0.286658 0.897588 S\n0.425106 0.213342 0.102412 S\n0.074895 0.713342 0.102412 S\n0.716654 0.929201 0.526907 S\n0.783347 0.429201 0.526907 S\n0.283347 0.070799 0.473093 S\n0.216654 0.570799 0.473093 S\n0.177157 0.833394 0.089459 O\n0.553415 0.220634 0.008804 O\n0.053414 0.279366 0.991196 O\n0.446586 0.779366 0.991196 O\n0.946586 0.720634 0.008804 O\n0.484056 0.254188 0.250063 O\n0.515945 0.745812 0.749938 O\n0.015945 0.754187 0.250063 O\n0.352629 0.071457 0.068106 O\n0.647371 0.928542 0.931894 O\n0.155299 0.171547 0.523912 O\n0.677157 0.666606 0.910541 O\n0.984056 0.245812 0.749938 O\n0.852630 0.428542 0.931894 O\n0.072781 0.642207 0.498205 O\n0.958742 0.478533 0.240443 O\n0.572781 0.857793 0.501795 O\n0.927220 0.357793 0.501795 O\n0.427220 0.142207 0.498206 O\n0.245818 0.509517 0.320535 O\n0.745818 0.990482 0.679466 O\n0.754183 0.490482 0.679466 O\n0.254182 0.009517 0.320535 O\n0.234492 0.447167 0.540750 O\n0.734492 0.052832 0.459250 O\n0.765508 0.552832 0.459250 O\n0.265508 0.947167 0.540750 O\n0.344701 0.671547 0.523912 O\n0.322843 0.333394 0.089459 O\n0.844701 0.828453 0.476088 O\n0.655300 0.328453 0.476088 O\n0.392033 0.744415 0.247818 O\n0.892033 0.755584 0.752182 O\n0.607967 0.255584 0.752182 O\n0.107967 0.244416 0.247818 O\n0.769478 0.151307 0.230284 O\n0.269477 0.348693 0.769716 O\n0.230523 0.848693 0.769716 O\n0.730523 0.651307 0.230284 O\n0.541259 0.978533 0.240443 O\n0.041258 0.521466 0.759557 O\n0.458742 0.021467 0.759557 O\n0.147371 0.571457 0.068106 O\n0.822843 0.166606 0.910541 O\n",
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{
"id": "jvasp-11442",
"created_at": "2022-09-04T14:37:16.622169Z",
"updated_at": "2022-09-04T14:37:16.622195Z",
"structure_string": "Ce2 Al2 Co15\n1.0\n6.255709 0.027959 0.798786\n0.706789 6.215717 0.798786\n0.031177 0.027959 6.306424\nCe Al Co\n2 2 15\ndirect\n0.645628 0.645628 0.645628 Ce\n0.354373 0.354373 0.354373 Ce\n0.105719 0.105719 0.105719 Al\n0.894281 0.894282 0.894281 Al\n0.351371 0.351371 0.853233 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.287095 0.712905 0.000001 Co\n0.712905 0.000000 0.287095 Co\n0.712905 0.287095 0.000001 Co\n0.853234 0.351371 0.351371 Co\n0.287095 0.000000 0.712904 Co\n0.648630 0.146767 0.648630 Co\n0.648630 0.648630 0.146767 Co\n0.146767 0.648630 0.648630 Co\n0.351370 0.853234 0.351371 Co\n0.000000 0.287095 0.712904 Co\n0.000000 0.712905 0.287095 Co\n",
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{
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"created_at": "2022-09-04T14:38:43.044623Z",
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"structure_string": "Nd2 Al2 Fe15\n1.0\n6.332027 0.028795 0.846419\n0.744586 6.288163 0.846419\n0.032258 0.028795 6.388267\nNd Al Fe\n2 2 15\ndirect\n0.652749 0.652749 0.652749 Nd\n0.347252 0.347252 0.347252 Nd\n0.898222 0.898222 0.898222 Al\n0.101779 0.101779 0.101779 Al\n0.661234 0.661233 0.158307 Fe\n0.338768 0.841693 0.338767 Fe\n0.841694 0.338768 0.338767 Fe\n0.338768 0.338768 0.841693 Fe\n0.286690 0.713311 0.000000 Fe\n0.713311 0.000001 0.286689 Fe\n0.286689 0.000001 0.713311 Fe\n0.158308 0.661233 0.661233 Fe\n0.000001 0.713311 0.286689 Fe\n0.713311 0.286690 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.286690 0.713311 Fe\n0.661233 0.158308 0.661233 Fe\n",
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{
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"structure_string": "Sm2 Mn2 Fe15\n1.0\n6.233756 0.027801 0.800117\n0.707495 6.193540 0.800117\n0.031019 0.027801 6.284817\nSm Mn Fe\n2 2 15\ndirect\n0.654465 0.654464 0.654465 Sm\n0.345537 0.345536 0.345536 Sm\n0.909197 0.909195 0.909196 Mn\n0.090805 0.090805 0.090805 Mn\n0.663927 0.663926 0.152894 Fe\n0.336075 0.847106 0.336075 Fe\n0.847108 0.336074 0.336075 Fe\n0.336075 0.336074 0.847107 Fe\n0.291958 0.708043 0.000000 Fe\n0.708043 -0.000000 0.291958 Fe\n0.291958 -0.000000 0.708043 Fe\n0.152894 0.663926 0.663926 Fe\n0.000001 0.708043 0.291958 Fe\n0.708043 0.291957 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n0.000000 0.291957 0.708043 Fe\n0.663927 0.152893 0.663926 Fe\n",
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{
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"updated_at": "2022-09-04T14:38:41.170496Z",
"structure_string": "Pr2 Al2 Fe15\n1.0\n6.345331 0.006594 0.869247\n0.759175 6.299756 0.869247\n0.007429 0.006594 6.404589\nPr Al Fe\n2 2 15\ndirect\n0.652725 0.652725 0.652726 Pr\n0.347275 0.347275 0.347275 Pr\n0.898369 0.898369 0.898371 Al\n0.101630 0.101630 0.101630 Al\n0.661757 0.661758 0.157857 Fe\n0.338242 0.842143 0.338243 Fe\n0.842143 0.338242 0.338243 Fe\n0.338242 0.338242 0.842144 Fe\n0.284880 0.715120 0.000001 Fe\n0.715120 -0.000001 0.284881 Fe\n0.284880 -0.000001 0.715120 Fe\n0.157856 0.661758 0.661758 Fe\n-0.000001 0.715120 0.284881 Fe\n0.715119 0.284880 0.000001 Fe\n-0.000000 0.500000 0.000000 Fe\n0.500000 -0.000000 0.000000 Fe\n0.000000 -0.000000 0.500000 Fe\n-0.000000 0.284880 0.715120 Fe\n0.661758 0.157856 0.661758 Fe\n",
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{
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"updated_at": "2022-09-04T14:38:45.515291Z",
"structure_string": "Y2 Ga2 Fe15\n1.0\n6.282469 0.011647 0.849421\n0.743852 6.238288 0.849421\n0.013093 0.011647 6.339618\nY Ga Fe\n2 2 15\ndirect\n0.653318 0.653319 0.653318 Y\n0.346682 0.346682 0.346682 Y\n0.897603 0.897605 0.897604 Ga\n0.102396 0.102396 0.102396 Ga\n0.658876 0.658877 0.159742 Fe\n0.840258 0.341125 0.341124 Fe\n0.341123 0.840259 0.341124 Fe\n0.341123 0.341125 0.840258 Fe\n0.697218 0.302783 -0.000000 Fe\n-0.000000 0.697218 0.302782 Fe\n-0.000001 0.302783 0.697218 Fe\n0.658876 0.159743 0.658876 Fe\n0.697218 0.000001 0.302782 Fe\n0.302782 0.697218 -0.000000 Fe\n0.500000 0.000000 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n-0.000000 0.000000 0.500000 Fe\n0.302782 0.000001 0.697218 Fe\n0.159741 0.658877 0.658876 Fe\n",
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{
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"created_at": "2022-09-04T14:36:13.050068Z",
"updated_at": "2022-09-04T14:36:13.050097Z",
"structure_string": "Sm2 Cr2 Fe15\n1.0\n6.261498 0.014082 0.817901\n0.719822 6.220001 0.817901\n0.015771 0.014082 6.314671\nSm Cr Fe\n2 2 15\ndirect\n0.344410 0.344410 0.344410 Sm\n0.655590 0.655589 0.655589 Sm\n0.088892 0.088892 0.088892 Cr\n0.911108 0.911108 0.911108 Cr\n0.336675 0.845768 0.336675 Fe\n-0.000000 -0.000000 0.500000 Fe\n0.500000 -0.000000 -0.000000 Fe\n-0.000000 0.500000 -0.000000 Fe\n0.294113 0.705887 -0.000000 Fe\n-0.000000 0.294113 0.705887 Fe\n0.705887 0.294113 -0.000000 Fe\n-0.000000 0.705887 0.294113 Fe\n0.294113 -0.000000 0.705887 Fe\n0.663325 0.154231 0.663324 Fe\n0.663324 0.663324 0.154232 Fe\n0.154232 0.663324 0.663324 Fe\n0.845768 0.336675 0.336675 Fe\n0.336675 0.336675 0.845768 Fe\n0.705887 -0.000000 0.294113 Fe\n",
"nsites": 19,
"nelements": 3,
"elements": [
"Sm",
"Cr",
"Fe"
],
"chemical_system": "Cr-Fe-Sm",
"density": 8.395641750947547,
"density_atomic": 0.07732170710001002,
"volume": 245.7265975184029,
"volume_molar": 7.788421888061522,
"formula_full": "Sm2 Cr2 Fe15",
"formula_reduced": "Sm2Cr2Fe15",
"formula_anonymous": "A2B2C15",
"energy_above_hull": 4.2570460552631575,
"spacegroup": 166
}
]
}