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"structure_string": "Cr28 Fe4 O48\n1.0\n9.639453 0.010961 0.241689\n0.014503 9.888038 -0.073227\n0.241467 -0.079565 10.406439\nCr Fe O\n28 4 48\ndirect\n0.588937 0.119297 0.690593 Cr\n0.467749 0.628734 0.050892 Cr\n0.159764 0.934949 0.142294 Cr\n0.375144 0.208179 0.177998 Cr\n0.686543 0.342404 0.305388 Cr\n0.587309 0.459126 0.562956 Cr\n0.022112 0.729962 0.388711 Cr\n0.557559 0.806235 0.810353 Cr\n0.381954 0.215414 0.884428 Cr\n0.531014 0.868077 0.526422 Cr\n0.798145 0.760395 0.579192 Cr\n0.326202 0.687045 0.293221 Cr\n0.289241 0.394846 0.701517 Cr\n0.228242 0.647621 0.586033 Cr\n0.785472 0.978843 0.281154 Cr\n0.994461 0.987516 0.574076 Cr\n0.794361 0.832705 0.033198 Cr\n0.178968 0.429106 0.245012 Cr\n0.746530 0.539104 0.973978 Cr\n0.014001 0.596332 0.811865 Cr\n0.867827 0.320411 0.700206 Cr\n0.140555 0.216684 0.473267 Cr\n0.497942 0.144679 0.414184 Cr\n0.277967 0.877018 0.837960 Cr\n0.766832 0.124072 0.958099 Cr\n0.678540 0.641211 0.310371 Cr\n0.068922 0.343725 0.976175 Cr\n0.267342 0.930360 0.565823 Cr\n0.925017 0.612319 0.173607 Fe\n0.985707 0.203822 0.199551 Fe\n0.494627 0.981207 0.045288 Fe\n0.999578 0.877018 0.811246 Fe\n0.602676 0.985255 0.380115 O\n0.620406 0.263477 0.486179 O\n0.877819 0.890820 0.446663 O\n0.574767 0.487835 0.380820 O\n0.143384 0.034551 0.454347 O\n0.190173 0.263641 0.121309 O\n0.737586 0.500277 0.165105 O\n0.961420 0.184544 0.587401 O\n0.889656 0.721753 0.732415 O\n0.936123 0.203242 0.019101 O\n0.493847 0.201950 0.022711 O\n0.742716 0.204359 0.794561 O\n0.637971 0.705581 0.491137 O\n0.154733 0.780873 0.241405 O\n0.137539 0.925742 0.976137 O\n0.549582 0.486500 0.975624 O\n0.798504 0.782218 0.215079 O\n0.324985 0.017066 0.174258 O\n0.322317 0.224657 0.369852 O\n0.163996 0.723440 0.784854 O\n0.180199 0.583122 0.391937 O\n0.424732 0.020932 0.864441 O\n0.149511 0.993336 0.718712 O\n0.025522 0.446870 0.134313 O\n0.232252 0.257120 0.612981 O\n0.832842 0.955637 0.890686 O\n0.653589 0.716210 0.966384 O\n0.551672 0.219499 0.251561 O\n0.917371 0.668730 0.982602 O\n0.243105 0.370407 0.874970 O\n0.394656 0.815679 0.681578 O\n0.102654 0.802029 0.544722 O\n0.403191 0.776462 0.955066 O\n0.118337 0.501299 0.666892 O\n0.873536 0.604507 0.380928 O\n0.670862 0.901872 0.662348 O\n0.318163 0.545436 0.156285 O\n0.465202 0.291110 0.735212 O\n0.995509 0.007336 0.209722 O\n0.437551 0.047403 0.568980 O\n0.695231 0.995557 0.102866 O\n0.387865 0.521479 0.611214 O\n0.810858 0.183950 0.279396 O\n0.361435 0.798567 0.445141 O\n0.744732 0.462301 0.655898 O\n0.512763 0.706937 0.211323 O\n0.055806 0.310507 0.351545 O\n0.918355 0.425320 0.865893 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-O",
"density": 4.099582500607025,
"density_atomic": 0.08070558738177924,
"volume": 991.2572672516284,
"volume_molar": 7.461863490952806,
"formula_full": "Cr28 Fe4 O48",
"formula_reduced": "Cr7FeO12",
"formula_anonymous": "AB7C12",
"energy": -690.52380332,
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"updated_at": "2021-11-28T01:36:19.410000Z",
"spacegroup": 1
},
{
"id": "mp-1221065",
"created_at": "2022-09-04T14:39:22.896595Z",
"structure_string": "Nd8 Sc6 Fe50 B4\n1.0\n8.901979 0.015894 0.000000\n0.015894 8.901979 0.000000\n0.000000 0.000000 12.247421\nNd Sc Fe B\n8 6 50 4\ndirect\n0.237171 0.762829 0.499157 Nd\n0.762829 0.237171 0.499157 Nd\n0.264845 0.264845 0.006033 Nd\n0.735155 0.735155 0.006033 Nd\n0.643338 0.643338 0.492632 Nd\n0.356662 0.356662 0.492632 Nd\n0.856582 0.143418 0.001202 Nd\n0.143418 0.856582 0.001202 Nd\n0.183146 0.816854 0.254308 Sc\n0.816854 0.183146 0.254308 Sc\n0.317840 0.317840 0.753772 Sc\n0.682160 0.682160 0.753772 Sc\n0.817623 0.182376 0.745941 Sc\n0.182376 0.817623 0.745941 Sc\n0.403313 0.596687 0.292750 Fe\n0.596687 0.403313 0.292750 Fe\n0.101689 0.101689 0.793827 Fe\n0.898311 0.898311 0.793827 Fe\n0.601882 0.398118 0.707063 Fe\n0.398118 0.601882 0.707063 Fe\n0.895615 0.895615 0.207196 Fe\n0.104385 0.104385 0.207196 Fe\n0.140611 0.530201 0.323930 Fe\n0.859389 0.469799 0.323930 Fe\n0.365159 0.034758 0.825196 Fe\n0.634841 0.965242 0.825196 Fe\n0.865426 0.465288 0.673826 Fe\n0.134574 0.534712 0.673826 Fe\n0.635324 0.961467 0.177104 Fe\n0.364676 0.038533 0.177104 Fe\n0.530201 0.140611 0.323930 Fe\n0.469799 0.859389 0.323930 Fe\n0.034758 0.365159 0.825196 Fe\n0.965242 0.634841 0.825196 Fe\n0.465288 0.865426 0.673826 Fe\n0.534712 0.134574 0.673826 Fe\n0.961467 0.635324 0.177104 Fe\n0.038533 0.364676 0.177104 Fe\n0.931345 0.724223 0.373697 Fe\n0.068655 0.275777 0.373697 Fe\n0.565436 0.224914 0.876397 Fe\n0.434564 0.775086 0.876397 Fe\n0.065985 0.275181 0.623777 Fe\n0.934015 0.724819 0.623777 Fe\n0.437969 0.774057 0.126423 Fe\n0.562031 0.225943 0.126423 Fe\n0.724223 0.931345 0.373697 Fe\n0.275777 0.068655 0.373697 Fe\n0.224914 0.565436 0.876397 Fe\n0.775086 0.434564 0.876397 Fe\n0.275181 0.065985 0.623777 Fe\n0.724819 0.934015 0.623777 Fe\n0.774057 0.437969 0.126423 Fe\n0.225943 0.562031 0.126423 Fe\n0.000000 0.500000 0.497694 Fe\n0.500000 0.000000 0.001301 Fe\n0.500000 0.000000 0.497694 Fe\n0.000000 0.500000 0.001301 Fe\n0.683991 0.683991 0.245491 Fe\n0.316009 0.316009 0.245491 Fe\n0.500000 0.500000 0.112201 Fe\n0.000000 0.000000 0.612008 Fe\n0.500000 0.500000 0.889167 Fe\n0.000000 0.000000 0.387357 Fe\n0.875804 0.875804 0.499514 B\n0.124196 0.124196 0.499514 B\n0.625369 0.374631 0.001049 B\n0.374631 0.625369 0.001049 B\n",
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"elements": [
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],
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"formula_full": "Nd8 Sc6 Fe50 B4",
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"updated_at": "2021-11-28T01:34:41.539000Z",
"spacegroup": 35
},
{
"id": "mp-771780",
"created_at": "2022-09-04T14:42:23.292621Z",
"structure_string": "Li3 Zn1 Fe20 O32\n1.0\n6.011771 5.970666 0.000000\n-6.011771 5.970666 0.000000\n0.000000 0.079724 8.476764\nLi Zn Fe O\n3 1 20 32\ndirect\n0.126077 0.627563 0.875348 Li\n0.624720 0.624720 0.373881 Li\n0.627563 0.126077 0.875348 Li\n0.005515 0.005515 0.993490 Zn\n0.001994 0.506914 0.496295 Fe\n0.127009 0.127009 0.373130 Fe\n0.123639 0.872334 0.632326 Fe\n0.131226 0.378491 0.120996 Fe\n0.247843 0.747151 0.250625 Fe\n0.248865 0.248865 0.761073 Fe\n0.375064 0.625360 0.623117 Fe\n0.378491 0.131226 0.120996 Fe\n0.374380 0.876777 0.876766 Fe\n0.380783 0.380783 0.373166 Fe\n0.506914 0.001994 0.496295 Fe\n0.505311 0.505311 0.993348 Fe\n0.624621 0.877460 0.124426 Fe\n0.625360 0.375064 0.623117 Fe\n0.744162 0.744162 0.757339 Fe\n0.747151 0.247843 0.250625 Fe\n0.872069 0.872069 0.373717 Fe\n0.876777 0.374380 0.876766 Fe\n0.877460 0.624621 0.124426 Fe\n0.872334 0.123639 0.632326 Fe\n0.116025 0.887470 0.382447 O\n0.114504 0.614750 0.126350 O\n0.118661 0.118661 0.615729 O\n0.136771 0.635473 0.621877 O\n0.112317 0.375926 0.886288 O\n0.126700 0.365222 0.365873 O\n0.140996 0.872378 0.858986 O\n0.141366 0.141366 0.135751 O\n0.371852 0.872068 0.629944 O\n0.365222 0.126700 0.365873 O\n0.375907 0.636530 0.865630 O\n0.373501 0.629375 0.387193 O\n0.366823 0.366823 0.121432 O\n0.379560 0.888208 0.118908 O\n0.382116 0.382116 0.631724 O\n0.375926 0.112317 0.886288 O\n0.616340 0.616340 0.624536 O\n0.613229 0.877970 0.885043 O\n0.629375 0.373501 0.387193 O\n0.635486 0.877275 0.365457 O\n0.614750 0.114504 0.126350 O\n0.635473 0.136771 0.621877 O\n0.635291 0.635291 0.126048 O\n0.636530 0.375907 0.865630 O\n0.877275 0.635486 0.365457 O\n0.872068 0.371852 0.629944 O\n0.866783 0.866783 0.134601 O\n0.881626 0.881626 0.618700 O\n0.872378 0.140996 0.858986 O\n0.877970 0.613229 0.885043 O\n0.887470 0.116025 0.382447 O\n0.888208 0.379560 0.118908 O\n",
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],
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"formula_full": "Li3 Zn1 Fe20 O32",
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"spacegroup": 8
}
]
}