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{
"id": "mp-1223079",
"created_at": "2022-09-04T14:39:15.003739Z",
"structure_string": "Nd8 Ti6 Fe50 B4\n1.0\n8.826354 0.014789 0.000000\n0.014789 8.826354 0.000000\n0.000000 0.000000 12.295883\nNd Ti Fe B\n8 6 50 4\ndirect\n0.239140 0.760860 0.501141 Nd\n0.760860 0.239140 0.501141 Nd\n0.260258 0.260258 0.994099 Nd\n0.739742 0.739742 0.994099 Nd\n0.640745 0.640745 0.506470 Nd\n0.359255 0.359255 0.506470 Nd\n0.859668 0.140332 0.999325 Nd\n0.140332 0.859668 0.999325 Nd\n0.689825 0.689825 0.249949 Ti\n0.310175 0.310175 0.249949 Ti\n0.500000 0.500000 0.118796 Ti\n0.000000 0.000000 0.625979 Ti\n0.500000 0.500000 0.873556 Ti\n0.000000 0.000000 0.375224 Ti\n0.397994 0.602006 0.294343 Fe\n0.602006 0.397994 0.294343 Fe\n0.105593 0.105593 0.796470 Fe\n0.894407 0.894407 0.796470 Fe\n0.602404 0.397596 0.700648 Fe\n0.397596 0.602404 0.700648 Fe\n0.900334 0.900334 0.201619 Fe\n0.099666 0.099666 0.201619 Fe\n0.138129 0.538629 0.324135 Fe\n0.861871 0.461371 0.324135 Fe\n0.363811 0.036620 0.820172 Fe\n0.636189 0.963380 0.820172 Fe\n0.863677 0.465330 0.681228 Fe\n0.136323 0.534670 0.681228 Fe\n0.638937 0.965382 0.176096 Fe\n0.361063 0.034618 0.176096 Fe\n0.538629 0.138129 0.324135 Fe\n0.461371 0.861871 0.324135 Fe\n0.036620 0.363811 0.820172 Fe\n0.963380 0.636189 0.820172 Fe\n0.465330 0.863677 0.681228 Fe\n0.534670 0.136323 0.681228 Fe\n0.965382 0.638937 0.176096 Fe\n0.034618 0.361063 0.176096 Fe\n0.934226 0.720289 0.376321 Fe\n0.065774 0.279711 0.376321 Fe\n0.569145 0.219906 0.872376 Fe\n0.430855 0.780094 0.872376 Fe\n0.065161 0.279812 0.626746 Fe\n0.934839 0.720188 0.626746 Fe\n0.432782 0.778603 0.126122 Fe\n0.567218 0.221397 0.126122 Fe\n0.720289 0.934226 0.376321 Fe\n0.279711 0.065774 0.376321 Fe\n0.219906 0.569145 0.872376 Fe\n0.780094 0.430855 0.872376 Fe\n0.279812 0.065161 0.626746 Fe\n0.720188 0.934839 0.626746 Fe\n0.778603 0.432782 0.126122 Fe\n0.221397 0.567218 0.126122 Fe\n0.000000 0.500000 0.502632 Fe\n0.500000 0.000000 0.997359 Fe\n0.500000 0.000000 0.502632 Fe\n0.000000 0.500000 0.997359 Fe\n0.185189 0.814811 0.252368 Fe\n0.814811 0.185189 0.252368 Fe\n0.318117 0.318117 0.754015 Fe\n0.681883 0.681883 0.754015 Fe\n0.812695 0.187305 0.747996 Fe\n0.187305 0.812695 0.747996 Fe\n0.861802 0.861802 0.501215 B\n0.138198 0.138198 0.501215 B\n0.640770 0.359230 0.997178 B\n0.359230 0.640770 0.997178 B\n",
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"elements": [
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],
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"density": 7.4136109656918014,
"density_atomic": 0.07098845534915993,
"volume": 957.9022344624759,
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"formula_full": "Nd8 Ti6 Fe50 B4",
"formula_reduced": "Nd4Ti3Fe25B2",
"formula_anonymous": "A2B3C4D25",
"energy": -540.91528713,
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"energy_uncorrected": -540.91528713,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.444000Z",
"spacegroup": 35
},
{
"id": "mp-653838",
"created_at": "2022-09-04T14:47:14.825877Z",
"structure_string": "Zr4 Fe48 Si8 B4\n1.0\n-5.730389 5.730389 5.730389\n5.730389 -5.730389 5.730389\n5.730389 5.730389 -5.730389\nZr Fe Si B\n4 48 8 4\ndirect\n0.000000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.000000 Zr\n0.500000 0.000000 0.500000 Zr\n0.254109 0.254109 0.491218 Fe\n0.000000 0.492355 0.233414 Fe\n0.499003 0.755996 0.000000 Fe\n0.492355 0.000000 0.233414 Fe\n0.769471 0.769471 0.000000 Fe\n0.500997 0.500997 0.256993 Fe\n0.244004 0.244004 0.743007 Fe\n0.499003 0.000000 0.755996 Fe\n0.762891 0.508782 0.762891 Fe\n0.741058 0.507645 0.507645 Fe\n0.743007 0.244004 0.244004 Fe\n0.500000 0.250000 0.750000 Fe\n0.250000 0.750000 0.500000 Fe\n0.492355 0.233414 0.000000 Fe\n0.500000 0.750000 0.250000 Fe\n0.766586 0.766586 0.258942 Fe\n0.507645 0.741058 0.507645 Fe\n0.237109 0.000000 0.745891 Fe\n0.000000 0.230529 0.230529 Fe\n0.233414 0.000000 0.492355 Fe\n0.500997 0.256993 0.500997 Fe\n0.237109 0.745891 0.000000 Fe\n0.230529 0.000000 0.230529 Fe\n0.507645 0.507645 0.741058 Fe\n0.750000 0.500000 0.250000 Fe\n0.491218 0.254109 0.254109 Fe\n0.254109 0.491218 0.254109 Fe\n0.258942 0.766586 0.766586 Fe\n0.745891 0.237109 0.000000 Fe\n0.508782 0.762891 0.762891 Fe\n0.745891 0.000000 0.237109 Fe\n0.769471 0.000000 0.769471 Fe\n0.000000 0.745891 0.237109 Fe\n0.766586 0.258942 0.766586 Fe\n0.755996 0.499003 0.000000 Fe\n0.762891 0.762891 0.508782 Fe\n0.000000 0.233414 0.492355 Fe\n0.250000 0.500000 0.750000 Fe\n0.000000 0.499003 0.755996 Fe\n0.755996 0.000000 0.499003 Fe\n0.244004 0.743007 0.244004 Fe\n0.000000 0.755996 0.499003 Fe\n0.750000 0.250000 0.500000 Fe\n0.000000 0.237109 0.745891 Fe\n0.256993 0.500997 0.500997 Fe\n0.000000 0.769471 0.769471 Fe\n0.230529 0.230529 0.000000 Fe\n0.233414 0.492355 0.000000 Fe\n0.000000 0.278096 0.000000 Si\n0.000000 0.000000 0.525532 Si\n0.474468 0.474468 0.474468 Si\n0.000000 0.000000 0.278096 Si\n0.000000 0.525532 0.000000 Si\n0.525532 0.000000 0.000000 Si\n0.278096 0.000000 0.000000 Si\n0.721904 0.721904 0.721904 Si\n0.262946 0.262946 0.262946 B\n0.737054 0.000000 0.000000 B\n0.000000 0.737054 0.000000 B\n0.000000 0.000000 0.737054 B\n",
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"elements": [
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"Si",
"B"
],
"chemical_system": "B-Fe-Si-Zr",
"density": 7.309851653197684,
"density_atomic": 0.08502911702209048,
"volume": 752.6833423822673,
"volume_molar": 7.082445368020761,
"formula_full": "Zr4 Fe48 Si8 B4",
"formula_reduced": "ZrFe12Si2B",
"formula_anonymous": "ABC2D12",
"energy": -512.36052051,
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"updated_at": "2021-11-28T01:37:59.386000Z",
"spacegroup": 217
},
{
"id": "mp-1349371",
"created_at": "2022-09-04T14:48:03.662771Z",
"structure_string": "Mn32 O48\n1.0\n-10.497848 0.000000 0.000000\n5.248478 9.158795 0.000000\n-0.004213 -6.055449 -8.755510\nMn O\n32 48\ndirect\n0.248803 0.255810 0.244390 Mn\n0.751197 0.744190 0.755610 Mn\n0.249624 0.752915 0.245500 Mn\n0.750376 0.247085 0.754500 Mn\n0.748889 0.750101 0.246148 Mn\n0.251111 0.249899 0.753852 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.764227 0.235298 0.286496 Mn\n0.235773 0.764702 0.713504 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.861445 0.134905 0.118444 Mn\n0.138555 0.865095 0.881556 Mn\n0.387298 0.137585 0.116769 Mn\n0.612702 0.862415 0.883231 Mn\n0.866109 0.609764 0.117639 Mn\n0.133891 0.390236 0.882361 Mn\n0.369330 0.114826 0.621111 Mn\n0.630670 0.885174 0.378889 Mn\n0.365887 0.633267 0.620121 Mn\n0.634113 0.366733 0.379879 Mn\n0.880991 0.631073 0.618710 Mn\n0.119009 0.368927 0.381290 Mn\n0.389510 0.613255 0.162118 Mn\n0.610490 0.386745 0.837882 Mn\n0.886107 0.115674 0.652488 Mn\n0.113893 0.884326 0.347512 Mn\n0.276583 0.269481 0.069046 O\n0.723417 0.730519 0.930954 O\n0.061580 0.717907 0.070486 O\n0.938420 0.282093 0.929514 O\n0.726558 0.940928 0.074100 O\n0.273442 0.059072 0.925900 O\n0.021273 0.521745 0.681573 O\n0.978727 0.478255 0.318427 O\n0.181806 0.976665 0.679930 O\n0.818194 0.023335 0.320070 O\n0.491117 0.818406 0.681225 O\n0.508883 0.181594 0.318775 O\n0.219665 0.234179 0.421224 O\n0.780335 0.765821 0.578776 O\n0.436850 0.791029 0.418244 O\n0.563150 0.208971 0.581756 O\n0.774744 0.560966 0.416116 O\n0.225256 0.439034 0.583884 O\n0.459450 0.951494 0.823228 O\n0.540550 0.048506 0.176772 O\n0.316883 0.544596 0.824118 O\n0.683117 0.455404 0.175882 O\n0.049654 0.683489 0.823351 O\n0.950346 0.316511 0.176649 O\n0.660134 0.198795 0.942935 O\n0.339866 0.801205 0.057065 O\n0.478898 0.334526 0.947853 O\n0.521102 0.665474 0.052147 O\n0.800593 0.517870 0.944065 O\n0.199407 0.482130 0.055935 O\n0.554401 0.575533 0.703213 O\n0.445599 0.424467 0.296787 O\n0.715227 0.443133 0.694461 O\n0.284773 0.556867 0.305539 O\n0.421834 0.285534 0.694556 O\n0.578166 0.714466 0.305444 O\n0.830079 0.303222 0.526815 O\n0.169921 0.696778 0.473185 O\n0.005039 0.175757 0.523468 O\n0.994961 0.824243 0.476532 O\n0.700040 0.020307 0.505135 O\n0.299960 0.979693 0.494865 O\n0.937229 0.924963 0.783832 O\n0.062771 0.075037 0.216168 O\n0.782720 0.058802 0.795547 O\n0.217280 0.941198 0.204453 O\n0.072981 0.213656 0.797991 O\n0.927019 0.786344 0.202009 O\n",
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"density": 4.982650479128582,
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"formula_full": "Mn32 O48",
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},
{
"id": "mp-1212003",
"created_at": "2022-09-04T14:40:58.507647Z",
"structure_string": "La12 Fe20 O48\n1.0\n-6.447315 6.447315 6.447315\n6.447315 -6.447315 6.447315\n6.447315 6.447315 -6.447315\nLa Fe O\n12 20 48\ndirect\n0.250000 0.375000 0.125000 La\n0.750000 0.625000 0.875000 La\n0.750000 0.125000 0.375000 La\n0.125000 0.250000 0.375000 La\n0.375000 0.750000 0.125000 La\n0.250000 0.875000 0.625000 La\n0.875000 0.750000 0.625000 La\n0.625000 0.250000 0.875000 La\n0.375000 0.125000 0.250000 La\n0.625000 0.875000 0.750000 La\n0.125000 0.375000 0.750000 La\n0.875000 0.625000 0.250000 La\n0.250000 0.625000 0.375000 Fe\n0.750000 0.375000 0.625000 Fe\n0.750000 0.875000 0.125000 Fe\n0.375000 0.250000 0.625000 Fe\n0.625000 0.750000 0.375000 Fe\n0.250000 0.125000 0.875000 Fe\n0.125000 0.750000 0.875000 Fe\n0.875000 0.250000 0.125000 Fe\n0.625000 0.375000 0.250000 Fe\n0.375000 0.625000 0.750000 Fe\n0.875000 0.125000 0.750000 Fe\n0.125000 0.875000 0.250000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.477378 0.380138 0.299013 O\n0.522622 0.619862 0.700987 O\n0.581125 0.178365 0.200987 O\n0.918875 0.119862 0.597240 O\n0.299013 0.477378 0.380138 O\n0.321635 0.918875 0.299013 O\n0.418875 0.821635 0.799013 O\n0.081125 0.880138 0.402760 O\n0.700987 0.522622 0.619862 O\n0.678365 0.081125 0.700987 O\n0.022622 0.321635 0.902760 O\n0.200987 0.581125 0.178365 O\n0.119862 0.022622 0.200987 O\n0.977378 0.678365 0.097240 O\n0.799013 0.418875 0.821635 O\n0.880138 0.977378 0.799013 O\n0.597240 0.918875 0.119862 O\n0.178365 0.477378 0.597240 O\n0.402760 0.081125 0.880138 O\n0.821635 0.522622 0.402760 O\n0.902760 0.022622 0.321635 O\n0.380138 0.581125 0.902760 O\n0.097240 0.977378 0.678365 O\n0.619862 0.418875 0.097240 O\n0.380138 0.299013 0.477378 O\n0.581125 0.902760 0.380138 O\n0.619862 0.700987 0.522622 O\n0.418875 0.097240 0.619862 O\n0.119862 0.597240 0.918875 O\n0.022622 0.200987 0.119862 O\n0.880138 0.402760 0.081125 O\n0.977378 0.799013 0.880138 O\n0.321635 0.902760 0.022622 O\n0.918875 0.299013 0.321635 O\n0.678365 0.097240 0.977378 O\n0.081125 0.700987 0.678365 O\n0.178365 0.200987 0.581125 O\n0.477378 0.597240 0.178365 O\n0.821635 0.799013 0.418875 O\n0.522622 0.402760 0.821635 O\n0.299013 0.321635 0.918875 O\n0.700987 0.678365 0.081125 O\n0.200987 0.119862 0.022622 O\n0.799013 0.880138 0.977378 O\n0.902760 0.380138 0.581125 O\n0.097240 0.619862 0.418875 O\n0.597240 0.178365 0.477378 O\n0.402760 0.821635 0.522622 O\n",
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"formula_full": "La12 Fe20 O48",
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"updated_at": "2021-11-28T01:35:11.963000Z",
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},
{
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