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{
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{
"id": "mp-1229132",
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{
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"structure_string": "Sm24 Si16 B8 O80\n1.0\n7.079356 0.000000 0.000000\n0.000000 9.788578 0.000000\n0.000000 0.000000 23.109672\nSm Si B O\n24 16 8 80\ndirect\n0.136029 0.989737 0.928233 Sm\n0.363971 0.989737 0.428233 Sm\n0.636029 0.510263 0.928233 Sm\n0.136029 0.489737 0.571767 Sm\n0.863971 0.010263 0.071767 Sm\n0.636029 0.010263 0.571767 Sm\n0.363971 0.489737 0.071767 Sm\n0.863971 0.510263 0.428233 Sm\n0.092518 0.767819 0.182477 Sm\n0.592518 0.232181 0.317523 Sm\n0.407482 0.267819 0.817523 Sm\n0.907482 0.732181 0.682477 Sm\n0.907482 0.232181 0.817523 Sm\n0.407482 0.767819 0.682477 Sm\n0.592518 0.732181 0.182477 Sm\n0.092518 0.267819 0.317523 Sm\n0.818304 0.366185 0.164176 Sm\n0.318304 0.633815 0.335824 Sm\n0.681696 0.866185 0.835824 Sm\n0.181696 0.133815 0.664176 Sm\n0.181696 0.633815 0.835824 Sm\n0.681696 0.366185 0.664176 Sm\n0.318304 0.133815 0.164176 Sm\n0.818304 0.866185 0.335824 Sm\n0.812266 0.061600 0.220674 Si\n0.312266 0.938400 0.279326 Si\n0.687734 0.561600 0.779326 Si\n0.187734 0.438400 0.720674 Si\n0.187734 0.938400 0.779326 Si\n0.687734 0.061600 0.720674 Si\n0.312266 0.438400 0.220674 Si\n0.812266 0.561600 0.279326 Si\n0.856457 0.622990 0.078753 Si\n0.356457 0.377010 0.421247 Si\n0.643543 0.122990 0.921247 Si\n0.143543 0.877010 0.578753 Si\n0.143543 0.377010 0.921247 Si\n0.643543 0.622990 0.578753 Si\n0.356457 0.877010 0.078753 Si\n0.856457 0.122990 0.421247 Si\n0.664798 0.758233 0.471843 B\n0.664798 0.258233 0.028157 B\n0.164798 0.741767 0.471843 B\n0.835202 0.758233 0.971843 B\n0.335202 0.241767 0.528157 B\n0.335202 0.741767 0.971843 B\n0.835202 0.258233 0.528157 B\n0.164798 0.241767 0.028157 B\n0.793890 0.893875 0.221744 O\n0.248565 0.759305 0.418925 O\n0.751435 0.740695 0.918925 O\n0.251435 0.259305 0.581075 O\n0.251435 0.759305 0.918925 O\n0.751435 0.240695 0.581075 O\n0.248565 0.259305 0.081075 O\n0.748565 0.740695 0.418925 O\n0.963548 0.109173 0.171459 O\n0.463548 0.890827 0.328541 O\n0.536452 0.609173 0.828541 O\n0.036452 0.390827 0.671459 O\n0.036452 0.890827 0.828541 O\n0.536452 0.109173 0.671459 O\n0.463548 0.390827 0.171459 O\n0.963548 0.609173 0.328541 O\n0.622987 0.156409 0.210849 O\n0.122987 0.843591 0.289151 O\n0.877013 0.656409 0.789151 O\n0.377013 0.343591 0.710849 O\n0.377013 0.843591 0.789151 O\n0.877013 0.156409 0.710849 O\n0.122987 0.343591 0.210849 O\n0.584324 0.374961 0.008979 O\n0.671206 0.548088 0.107389 O\n0.171206 0.451912 0.392611 O\n0.828794 0.048088 0.892611 O\n0.328794 0.951912 0.607389 O\n0.328794 0.451912 0.892611 O\n0.828794 0.548088 0.607389 O\n0.171206 0.951912 0.107389 O\n0.671206 0.048088 0.392611 O\n0.039110 0.535017 0.099840 O\n0.039110 0.035017 0.400160 O\n0.539110 0.964983 0.099840 O\n0.460890 0.535017 0.599840 O\n0.960890 0.464983 0.900160 O\n0.960890 0.964983 0.599840 O\n0.460890 0.035017 0.900160 O\n0.539110 0.464983 0.400160 O\n0.867136 0.598325 0.211420 O\n0.367136 0.401675 0.288580 O\n0.632864 0.098325 0.788580 O\n0.132864 0.901675 0.711420 O\n0.132864 0.401675 0.788580 O\n0.632864 0.598325 0.711420 O\n0.367136 0.901675 0.211420 O\n0.867136 0.098325 0.288580 O\n0.853382 0.774934 0.110379 O\n0.353382 0.225066 0.389621 O\n0.646618 0.274934 0.889621 O\n0.146618 0.725066 0.610379 O\n0.146618 0.225066 0.889621 O\n0.646618 0.774934 0.610379 O\n0.353382 0.725066 0.110379 O\n0.853382 0.274934 0.389621 O\n0.748565 0.240695 0.081075 O\n0.293890 0.106125 0.278256 O\n0.706110 0.393875 0.778256 O\n0.206110 0.606125 0.721744 O\n0.206110 0.106125 0.778256 O\n0.706110 0.893875 0.721744 O\n0.293890 0.606125 0.221744 O\n0.793890 0.393875 0.278256 O\n0.167167 0.861463 0.507441 O\n0.667167 0.138537 0.992559 O\n0.332833 0.361463 0.492559 O\n0.832833 0.638537 0.007441 O\n0.832833 0.138537 0.492559 O\n0.332833 0.861463 0.007441 O\n0.667167 0.638537 0.507441 O\n0.167167 0.361463 0.992559 O\n0.584324 0.874961 0.491021 O\n0.084324 0.125039 0.008979 O\n0.915676 0.374961 0.508979 O\n0.415676 0.625039 0.991021 O\n0.415676 0.125039 0.508979 O\n0.915676 0.874961 0.991021 O\n0.084324 0.625039 0.491021 O\n0.622987 0.656409 0.289151 O\n",
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"formula_full": "Sm24 Si16 B8 O80",
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"energy": -1107.87379759,
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{
"id": "mp-777826",
"created_at": "2022-09-04T14:46:54.289921Z",
"structure_string": "Li32 Mn3 Cr13 O48\n1.0\n-5.041527 0.000000 0.000000\n-0.060394 -8.709637 0.000000\n1.698691 2.700544 19.261189\nLi Mn Cr O\n32 3 13 48\ndirect\n0.992644 0.168811 0.249619 Li\n0.876440 0.376533 0.374886 Li\n0.750058 0.248408 0.999590 Li\n0.741989 0.920218 0.999911 Li\n0.991905 0.167224 0.749024 Li\n0.758111 0.579986 0.499428 Li\n0.875272 0.375474 0.875066 Li\n0.752011 0.249933 0.500531 Li\n0.741578 0.919304 0.499360 Li\n0.625833 0.123853 0.125158 Li\n0.756346 0.579756 0.999823 Li\n0.507343 0.330678 0.250429 Li\n0.624686 0.123733 0.625137 Li\n0.498881 0.998024 0.249633 Li\n0.493012 0.670246 0.249965 Li\n0.505570 0.330188 0.749869 Li\n0.374913 0.874616 0.375198 Li\n0.500950 0.000391 0.749885 Li\n0.247429 0.749394 0.000201 Li\n0.495031 0.669866 0.750435 Li\n0.243360 0.420865 0.999916 Li\n0.376740 0.876590 0.874978 Li\n0.257695 0.079387 0.500600 Li\n0.247759 0.751101 0.499464 Li\n0.127025 0.626631 0.125051 Li\n0.241734 0.420609 0.500531 Li\n0.009278 0.832148 0.250650 Li\n0.259515 0.080596 0.999929 Li\n0.125324 0.623808 0.624802 Li\n0.999626 0.500224 0.250880 Li\n0.006356 0.832698 0.750527 Li\n0.999453 0.499627 0.750077 Li\n0.876463 0.709694 0.375800 Mn\n0.872522 0.707442 0.874343 Mn\n0.124253 0.291166 0.624936 Mn\n0.872820 0.046142 0.374922 Cr\n0.880803 0.039078 0.874697 Cr\n0.631510 0.788531 0.125186 Cr\n0.620768 0.452386 0.123891 Cr\n0.631685 0.789054 0.624999 Cr\n0.618390 0.454764 0.624179 Cr\n0.382281 0.542206 0.375578 Cr\n0.369372 0.203248 0.373670 Cr\n0.376904 0.546377 0.875128 Cr\n0.374187 0.212005 0.875444 Cr\n0.124258 0.962628 0.125443 Cr\n0.125295 0.297906 0.125247 Cr\n0.123510 0.959186 0.626070 Cr\n0.966843 0.108537 0.069269 O\n0.919774 0.786181 0.068918 O\n0.933122 0.424159 0.067033 O\n0.965976 0.107031 0.569186 O\n0.832261 0.965132 0.181570 O\n0.815981 0.326693 0.182699 O\n0.923021 0.787679 0.569206 O\n0.931351 0.427107 0.567699 O\n0.782387 0.642940 0.180384 O\n0.715347 0.856865 0.319471 O\n0.824913 0.966872 0.681496 O\n0.824015 0.324454 0.681662 O\n0.678495 0.537131 0.319301 O\n0.682330 0.173606 0.317052 O\n0.781257 0.644675 0.680917 O\n0.710126 0.853543 0.818534 O\n0.463993 0.602819 0.068622 O\n0.575375 0.716525 0.431013 O\n0.566357 0.077541 0.432674 O\n0.683107 0.535799 0.818764 O\n0.672730 0.174884 0.818193 O\n0.422442 0.925495 0.067975 O\n0.435760 0.287201 0.068582 O\n0.529384 0.394557 0.430726 O\n0.468221 0.602376 0.568584 O\n0.572580 0.713369 0.930432 O\n0.576454 0.071435 0.932441 O\n0.327268 0.821756 0.182469 O\n0.314136 0.461443 0.181347 O\n0.428039 0.926089 0.567915 O\n0.425789 0.284695 0.569207 O\n0.532902 0.395549 0.931162 O\n0.285356 0.145574 0.180699 O\n0.216222 0.354599 0.318687 O\n0.324064 0.825152 0.682144 O\n0.318553 0.463700 0.680929 O\n0.175913 0.675955 0.318474 O\n0.184907 0.037105 0.318569 O\n0.287300 0.145147 0.681462 O\n0.218330 0.358530 0.819217 O\n0.070141 0.572647 0.432360 O\n0.064128 0.209569 0.431090 O\n0.175650 0.676933 0.818081 O\n0.169829 0.035798 0.818895 O\n0.036275 0.892584 0.430728 O\n0.068249 0.573206 0.932162 O\n0.080981 0.213956 0.931215 O\n0.033473 0.892671 0.930693 O\n",
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{
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{
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"structure_string": "Ba8 In16 S32\n1.0\n0.000000 11.022528 11.166673\n6.661095 0.000000 11.166673\n6.661095 11.022528 0.000000\nBa In S\n8 16 32\ndirect\n0.497285 0.497285 0.002715 Ba\n0.002715 0.002715 0.497285 Ba\n0.752715 0.752715 0.247285 Ba\n0.247285 0.247285 0.752715 Ba\n0.250000 0.250000 0.250000 Ba\n0.000000 0.000000 0.000000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Ba\n0.236082 0.512912 0.487409 In\n0.763598 0.487409 0.512912 In\n0.487409 0.763598 0.236082 In\n0.512912 0.236082 0.763598 In\n0.013918 0.737088 0.762591 In\n0.486402 0.762591 0.737088 In\n0.762591 0.486402 0.013918 In\n0.737088 0.013918 0.486402 In\n0.588765 0.161201 0.268080 In\n0.981953 0.268080 0.161201 In\n0.268080 0.981953 0.588765 In\n0.161201 0.588765 0.981953 In\n0.661235 0.088799 0.981920 In\n0.268047 0.981920 0.088799 In\n0.981920 0.268047 0.661235 In\n0.088799 0.661235 0.268047 In\n0.310113 0.437088 0.777164 S\n0.475635 0.777164 0.437088 S\n0.777164 0.475635 0.310113 S\n0.437088 0.310113 0.475635 S\n0.939887 0.812912 0.472836 S\n0.774365 0.472836 0.812912 S\n0.472836 0.774365 0.939887 S\n0.812912 0.939887 0.774365 S\n0.972026 0.779987 0.968258 S\n0.279729 0.968258 0.779987 S\n0.968258 0.279729 0.972026 S\n0.779987 0.972026 0.279729 S\n0.277974 0.470013 0.281742 S\n0.970271 0.281742 0.470013 S\n0.281742 0.970271 0.277974 S\n0.470013 0.277974 0.970271 S\n0.209487 0.208311 0.040523 S\n0.541679 0.040523 0.208311 S\n0.040523 0.541679 0.209487 S\n0.208311 0.209487 0.541679 S\n0.040513 0.041689 0.209477 S\n0.708321 0.209477 0.041689 S\n0.209477 0.708321 0.040513 S\n0.041689 0.040513 0.708321 S\n0.542470 0.540364 0.707388 S\n0.209778 0.707388 0.540364 S\n0.707388 0.209778 0.542470 S\n0.540364 0.542470 0.209778 S\n0.707530 0.709636 0.542612 S\n0.040222 0.542612 0.709636 S\n0.542612 0.040222 0.707530 S\n0.709636 0.707530 0.040222 S\n",
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