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{
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{
"id": "mp-647194",
"created_at": "2022-09-04T14:47:20.048471Z",
"structure_string": "U4 In2 Ni4\n1.0\n7.188061 0.000000 0.000000\n0.000000 7.188061 0.000000\n0.000000 0.000000 3.729169\nU In Ni\n4 2 4\ndirect\n0.163320 0.336680 0.500000 U\n0.836680 0.663320 0.500000 U\n0.663320 0.163320 0.500000 U\n0.336680 0.836680 0.500000 U\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.000000 In\n0.368250 0.131750 0.000000 Ni\n0.631750 0.868250 0.000000 Ni\n0.131750 0.631750 0.000000 Ni\n0.868250 0.368250 0.000000 Ni\n",
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{
"id": "mp-758155",
"created_at": "2022-09-04T14:47:19.402894Z",
"structure_string": "K8 Li3 Mn4 O16\n1.0\n5.731212 -0.003979 -0.382985\n-0.015398 8.139831 -0.133693\n1.472431 -0.173828 11.036128\nK Li Mn O\n8 3 4 16\ndirect\n0.245401 0.976374 0.171857 K\n0.241171 0.258678 0.654645 K\n0.248598 0.457911 0.330324 K\n0.738446 0.242523 0.151468 K\n0.257012 0.753060 0.855131 K\n0.746364 0.527114 0.681293 K\n0.770912 0.773443 0.366307 K\n0.751708 0.014169 0.783055 K\n0.304860 0.525223 0.063590 Li\n0.193411 0.027433 0.443314 Li\n0.689763 0.465183 0.937384 Li\n0.199750 0.267840 0.940520 Mn\n0.290951 0.769964 0.557651 Mn\n0.717234 0.229294 0.444227 Mn\n0.792670 0.724529 0.059466 Mn\n0.076236 0.693479 0.095414 O\n0.208427 0.293405 0.095712 O\n0.133652 0.932813 0.613976 O\n0.181923 0.587212 0.598851 O\n0.290041 0.789151 0.405291 O\n0.442933 0.177279 0.400914 O\n0.304102 0.082661 0.888869 O\n0.621144 0.560142 0.109046 O\n0.374258 0.429315 0.886357 O\n0.698422 0.907790 0.119572 O\n0.559988 0.791090 0.604102 O\n0.721601 0.222648 0.596786 O\n0.771978 0.424800 0.400663 O\n0.920123 0.099122 0.371326 O\n0.778473 0.705593 0.903732 O\n0.921762 0.296555 0.895744 O\n",
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"density": 2.588005639587759,
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"volume": 519.3035752557865,
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"formula_full": "K8 Li3 Mn4 O16",
"formula_reduced": "K8Li3Mn4O16",
"formula_anonymous": "A3B4C8D16",
"energy": -187.15293758,
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"spacegroup": 1
},
{
"id": "mp-631498",
"created_at": "2022-09-04T14:47:19.407820Z",
"structure_string": "Ba1 Mg1 Os2\n1.0\n0.000000 3.418494 3.418494\n3.418494 0.000000 3.418494\n3.418494 3.418494 0.000000\nBa Mg Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Mg\n0.750000 0.750000 0.750000 Os\n0.250000 0.250000 0.250000 Os\n",
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"density": 11.266464018069982,
"density_atomic": 0.05006399814624788,
"volume": 79.8977338628674,
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"formula_full": "Ba1 Mg1 Os2",
"formula_reduced": "BaMgOs2",
"formula_anonymous": "ABC2",
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"spacegroup": 225
},
{
"id": "mp-1184902",
"created_at": "2022-09-04T14:47:19.416372Z",
"structure_string": "K6 Dy2\n1.0\n4.304308 -7.455281 0.000000\n4.304308 7.455281 0.000000\n0.000000 0.000000 7.079195\nK Dy\n6 2\ndirect\n0.171277 0.342554 0.250000 K\n0.657446 0.828723 0.250000 K\n0.171277 0.828723 0.250000 K\n0.828723 0.657446 0.750000 K\n0.342554 0.171277 0.750000 K\n0.828723 0.171277 0.750000 K\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
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"volume": 454.34026659246234,
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"formula_full": "K6 Dy2",
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"spacegroup": 194
},
{
"id": "mp-1208171",
"created_at": "2022-09-04T14:47:19.419354Z",
"structure_string": "Y4 Cr8 O8\n1.0\n-3.200541 3.200541 -8.326265\n3.200541 -3.200541 -8.326265\n-3.200541 -3.200541 8.326265\nY Cr O\n4 8 8\ndirect\n0.875000 0.125000 0.250000 Y\n0.875000 0.625000 0.750000 Y\n0.375000 0.125000 0.250000 Y\n0.875000 0.125000 0.750000 Y\n0.456414 0.184930 0.728516 Cr\n0.456414 0.727899 0.271484 Cr\n0.477899 0.706414 0.771484 Cr\n0.293586 0.522101 0.228516 Cr\n0.293586 0.065070 0.771484 Cr\n0.934930 0.706414 0.228516 Cr\n0.272101 0.543586 0.728516 Cr\n0.815070 0.543586 0.271484 Cr\n0.586995 0.321524 0.734530 O\n0.586995 0.852465 0.265470 O\n0.602465 0.836995 0.765470 O\n0.163005 0.397535 0.234530 O\n0.163005 0.928476 0.765470 O\n0.071524 0.836995 0.234530 O\n0.147535 0.413005 0.734530 O\n0.678476 0.413005 0.265470 O\n",
"nsites": 20,
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"elements": [
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"density": 4.378601796590542,
"density_atomic": 0.058623667606214895,
"volume": 341.15913958750224,
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"formula_full": "Y4 Cr8 O8",
"formula_reduced": "YCr2O2",
"formula_anonymous": "AB2C2",
"energy": -169.25461431,
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"spacegroup": 141
},
{
"id": "mp-683792",
"created_at": "2022-09-04T14:47:19.422286Z",
"structure_string": "Fe8 Os4 C48 O48\n1.0\n22.361566 0.000000 0.000000\n0.000000 8.252026 0.000000\n0.000000 7.299111 8.846379\nFe Os C O\n8 4 48 48\ndirect\n0.135160 0.980336 0.749795 Fe\n0.641603 0.071748 0.558269 Fe\n0.902676 0.654156 0.286305 Fe\n0.864840 0.980336 0.249795 Fe\n0.625495 0.715563 0.618117 Fe\n0.097324 0.654156 0.786305 Fe\n0.374505 0.715563 0.118117 Fe\n0.358397 0.071748 0.058269 Fe\n0.611951 0.727799 0.854616 Os\n0.865347 0.000084 0.998433 Os\n0.388049 0.727799 0.354616 Os\n0.134653 0.000084 0.498433 Os\n0.902875 0.228336 0.122664 C\n0.333797 0.478772 0.256106 C\n0.586053 0.215855 0.570351 C\n0.594231 0.440775 0.017909 C\n0.666203 0.478772 0.756106 C\n0.870007 0.903911 0.884738 C\n0.413947 0.215855 0.070351 C\n0.471783 0.801221 0.293440 C\n0.302213 0.672332 0.392248 C\n0.851674 0.517420 0.254839 C\n0.405769 0.440775 0.517909 C\n0.697787 0.672332 0.892248 C\n0.826362 0.710603 0.358157 C\n0.050441 0.082468 0.463966 C\n0.392696 0.836924 0.459731 C\n0.158291 0.282664 0.340088 C\n0.528217 0.801221 0.793440 C\n0.638629 0.722434 0.461171 C\n0.949559 0.082468 0.963966 C\n0.173638 0.710603 0.858157 C\n0.097125 0.228336 0.622664 C\n0.701344 0.113791 0.641578 C\n0.553089 0.592856 0.670876 C\n0.920285 0.440796 0.477891 C\n0.790811 0.087606 0.203514 C\n0.782629 0.904464 0.054854 C\n0.967287 0.630168 0.205427 C\n0.079715 0.440796 0.977891 C\n0.661985 0.282599 0.368383 C\n0.209189 0.087606 0.703514 C\n0.699440 0.872851 0.571134 C\n0.217371 0.904464 0.554854 C\n0.148326 0.517420 0.754839 C\n0.576189 0.982402 0.495371 C\n0.338015 0.282599 0.868383 C\n0.873912 0.956208 0.415310 C\n0.423811 0.982402 0.995371 C\n0.841709 0.282664 0.840088 C\n0.126088 0.956208 0.915310 C\n0.032713 0.630168 0.705427 C\n0.948698 0.849064 0.289898 C\n0.361371 0.722434 0.961171 C\n0.607304 0.836924 0.959731 C\n0.129993 0.903911 0.384738 C\n0.051302 0.849064 0.789898 C\n0.446911 0.592856 0.170876 C\n0.300560 0.872851 0.071134 C\n0.298656 0.113791 0.141578 C\n0.505941 0.517070 0.699860 O\n0.494059 0.517070 0.199860 O\n0.068591 0.301333 0.102815 O\n0.783953 0.609754 0.429818 O\n0.266846 0.850420 0.582537 O\n0.129941 0.844103 0.316696 O\n0.870059 0.844103 0.816696 O\n0.926288 0.391536 0.046179 O\n0.308796 0.320756 0.342728 O\n0.748192 0.634000 0.919857 O\n0.257490 0.153285 0.679367 O\n0.324653 0.425967 0.746268 O\n0.648216 0.720314 0.363066 O\n0.248721 0.868087 0.053724 O\n0.691204 0.320756 0.842728 O\n0.251808 0.634000 0.419857 O\n0.448994 0.321485 0.068474 O\n0.170886 0.457162 0.243157 O\n0.819904 0.418257 0.241687 O\n0.073712 0.391536 0.546179 O\n0.351784 0.720314 0.863066 O\n0.010417 0.607383 0.161032 O\n0.675347 0.425967 0.246268 O\n0.415159 0.264320 0.616840 O\n0.180096 0.418257 0.741687 O\n0.740430 0.149855 0.688751 O\n0.003005 0.887761 0.807989 O\n0.119086 0.946614 0.019298 O\n0.001107 0.138669 0.436757 O\n0.931409 0.301333 0.602815 O\n0.259570 0.149855 0.188751 O\n0.584841 0.264320 0.116840 O\n0.733154 0.850420 0.082537 O\n0.478111 0.841348 0.762304 O\n0.742510 0.153285 0.179367 O\n0.996995 0.887761 0.307989 O\n0.521889 0.841348 0.262304 O\n0.751279 0.868087 0.553724 O\n0.551006 0.321485 0.568474 O\n0.603521 0.903074 0.023426 O\n0.829114 0.457162 0.743157 O\n0.468708 0.043733 0.924694 O\n0.998893 0.138669 0.936757 O\n0.216047 0.609754 0.929818 O\n0.531292 0.043733 0.424694 O\n0.989583 0.607383 0.661032 O\n0.880914 0.946614 0.519298 O\n0.396479 0.903074 0.523426 O\n",
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"volume": 1632.4066059903146,
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"formula_full": "Fe8 Os4 C48 O48",
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{
"id": "mp-1406738",
"created_at": "2022-09-04T14:47:19.427985Z",
"structure_string": "Ca1 Mn4 S8\n1.0\n6.021226 -3.539941 0.000000\n6.021226 3.539941 0.000000\n3.940057 0.000000 5.767347\nCa Mn S\n1 4 8\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.732198 0.288753 0.732198 S\n0.732198 0.732198 0.288753 S\n0.288753 0.732198 0.732198 S\n0.739232 0.739232 0.739232 S\n0.260768 0.260768 0.260768 S\n0.267802 0.267802 0.711247 S\n0.711247 0.267802 0.267802 S\n0.267802 0.711247 0.267802 S\n",
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"formula_full": "Ca1 Mn4 S8",
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"energy": -85.33527991,
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{
"id": "mp-674897",
"created_at": "2022-09-04T14:47:19.431138Z",
"structure_string": "Sr2 Nd6 Al2 Cu2 O16\n1.0\n6.017601 0.000000 0.000000\n-0.424801 8.934372 0.000000\n-2.166522 -3.006202 8.338835\nSr Nd Al Cu O\n2 6 2 2 16\ndirect\n0.450827 0.812168 0.547380 Sr\n0.074790 0.915557 0.208685 Sr\n0.089564 0.190617 0.669753 Nd\n0.800633 0.580050 0.856984 Nd\n0.710623 0.161436 0.893911 Nd\n0.414130 0.542217 0.080002 Nd\n0.479718 0.273827 0.465470 Nd\n0.958954 0.473039 0.288795 Nd\n0.318161 0.205132 0.100589 Al\n0.210402 0.545121 0.648443 Al\n0.052795 0.883284 0.771571 Cu\n0.556394 0.886056 0.991186 Cu\n0.419734 0.042736 0.156209 O\n0.761563 0.441120 0.026948 O\n0.111159 0.349629 0.499426 O\n0.501055 0.558329 0.637675 O\n0.284393 0.055382 0.490800 O\n0.051952 0.668215 0.561207 O\n0.843547 0.872519 0.911896 O\n0.830580 0.998339 0.672290 O\n0.385410 0.943651 0.819782 O\n0.677311 0.747944 0.098402 O\n0.039154 0.224223 0.133165 O\n0.325256 0.255434 0.927631 O\n0.210450 0.663462 0.255832 O\n0.523888 0.375250 0.254277 O\n0.740675 0.299272 0.698469 O\n0.176880 0.535989 0.833222 O\n",
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{
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"structure_string": "Fe6 O2 F10\n1.0\n-4.759585 4.711544 3.207345\n-0.001715 4.747588 -3.267567\n-4.768925 0.015659 -3.247567\nFe O F\n6 2 10\ndirect\n0.842399 0.640108 0.668028 Fe\n0.667880 0.311346 0.322374 Fe\n0.332236 0.668002 0.676665 Fe\n0.162068 0.327688 0.354053 Fe\n0.511782 0.004779 0.004081 Fe\n0.981686 0.029658 0.985018 Fe\n0.722945 0.088350 0.087536 O\n0.991513 0.317249 0.706274 O\n0.676589 0.002327 0.626916 F\n0.331172 0.368508 0.974374 F\n0.276540 0.919186 0.912702 F\n0.974675 0.230215 0.224480 F\n0.638433 0.563462 0.557481 F\n0.020376 0.782322 0.773310 F\n0.370166 0.438262 0.432896 F\n0.335065 0.965239 0.375208 F\n0.670475 0.624332 0.012967 F\n0.993999 0.718967 0.305635 F\n",
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