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{
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"results": [
{
"id": "mp-1113284",
"created_at": "2022-09-04T14:43:11.430646Z",
"structure_string": "Na2 Li1 Tm1 Cl6\n1.0\n0.000000 5.095169 5.095169\n5.095169 0.000000 5.095169\n5.095169 5.095169 0.000000\nNa Li Tm Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Tm\n0.747116 0.252884 0.252884 Cl\n0.252884 0.252884 0.747116 Cl\n0.252884 0.747116 0.747116 Cl\n0.252884 0.747116 0.252884 Cl\n0.747116 0.252884 0.747116 Cl\n0.747116 0.747116 0.252884 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Li-Na-Tm",
"density": 2.7277578231070336,
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"volume": 264.5487880744695,
"volume_molar": 15.931500396718645,
"formula_full": "Na2 Li1 Tm1 Cl6",
"formula_reduced": "Na2LiTmCl6",
"formula_anonymous": "ABC2D6",
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"updated_at": "2021-11-28T01:36:18.430000Z",
"spacegroup": 225
},
{
"id": "mp-1016352",
"created_at": "2022-09-04T14:43:11.449976Z",
"structure_string": "Sr2 Mg12 Bi2\n1.0\n5.245592 0.000000 0.000000\n0.000000 6.999890 0.000000\n0.000000 0.000000 11.832525\nSr Mg Bi\n2 12 2\ndirect\n0.000000 0.500000 0.329563 Sr\n0.000000 0.000000 0.829563 Sr\n0.000000 0.241792 0.077760 Mg\n0.000000 0.758208 0.077760 Mg\n0.000000 0.500000 0.839953 Mg\n0.500000 0.275095 0.924391 Mg\n0.500000 0.724905 0.924391 Mg\n0.500000 0.500000 0.668792 Mg\n0.000000 0.741792 0.577760 Mg\n0.000000 0.258208 0.577760 Mg\n0.000000 0.000000 0.339953 Mg\n0.500000 0.775095 0.424391 Mg\n0.500000 0.224905 0.424391 Mg\n0.500000 0.000000 0.168792 Mg\n0.500000 0.500000 0.157389 Bi\n0.500000 0.000000 0.657389 Bi\n",
"nsites": 16,
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"elements": [
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"Mg",
"Bi"
],
"chemical_system": "Bi-Mg-Sr",
"density": 3.381901069313731,
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"volume": 434.4733618127672,
"volume_molar": 16.35287338316808,
"formula_full": "Sr2 Mg12 Bi2",
"formula_reduced": "SrMg6Bi",
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"energy": -31.00980596,
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"updated_at": "2021-11-28T01:36:17.652000Z",
"spacegroup": 38
},
{
"id": "mp-1200608",
"created_at": "2022-09-04T14:43:12.455019Z",
"structure_string": "Sr32 Al32 F160\n1.0\n-0.000000 0.000000 -14.541306\n-10.102272 10.102272 -7.270653\n10.102272 10.102272 -7.270653\nSr Al F\n32 32 160\ndirect\n0.048190 0.194131 0.467833 Sr\n0.210154 0.305869 0.032167 Sr\n0.016023 0.532167 0.694131 Sr\n0.742321 0.967833 0.805869 Sr\n0.951810 0.805869 0.532167 Sr\n0.789846 0.694131 0.967833 Sr\n0.983977 0.467833 0.305869 Sr\n0.257679 0.032167 0.194131 Sr\n0.539107 0.197099 0.466966 Sr\n0.703171 0.302901 0.033034 Sr\n0.506073 0.533034 0.697099 Sr\n0.236205 0.966966 0.802901 Sr\n0.460893 0.802901 0.533034 Sr\n0.296829 0.697099 0.966966 Sr\n0.493927 0.466966 0.302901 Sr\n0.763795 0.033034 0.197099 Sr\n0.714551 0.318354 0.504849 Sr\n0.037754 0.181646 0.995151 Sr\n0.719400 0.495151 0.818354 Sr\n0.532905 0.004849 0.681646 Sr\n0.285449 0.681646 0.495151 Sr\n0.962246 0.818354 0.004849 Sr\n0.280600 0.504849 0.181646 Sr\n0.467095 0.995151 0.318354 Sr\n0.215160 0.499956 0.818853 Sr\n0.033968 0.000044 0.681147 Sr\n0.534012 0.181147 0.999956 Sr\n0.215115 0.318853 0.500044 Sr\n0.784840 0.500044 0.181147 Sr\n0.966032 0.999956 0.318853 Sr\n0.465988 0.818853 0.000044 Sr\n0.784885 0.681147 0.499956 Sr\n0.797770 0.085128 0.568576 Al\n0.951474 0.414872 0.931424 Al\n0.866345 0.431424 0.585128 Al\n0.382898 0.068576 0.914872 Al\n0.202230 0.914872 0.431424 Al\n0.048526 0.585128 0.068576 Al\n0.133655 0.568576 0.414872 Al\n0.617102 0.931424 0.085128 Al\n0.373511 0.252893 0.749944 Al\n0.876348 0.247107 0.750056 Al\n0.623455 0.250056 0.752893 Al\n0.126404 0.249944 0.747107 Al\n0.626489 0.747107 0.250056 Al\n0.123652 0.752893 0.249944 Al\n0.376545 0.749944 0.247107 Al\n0.873596 0.750056 0.252893 Al\n0.369514 0.432804 0.580291 Al\n0.882609 0.067196 0.919709 Al\n0.449805 0.419709 0.932804 Al\n0.302318 0.080291 0.567196 Al\n0.630486 0.567196 0.419709 Al\n0.117391 0.932804 0.080291 Al\n0.550195 0.580291 0.067196 Al\n0.697682 0.919709 0.432804 Al\n0.770695 0.250000 0.250000 Al\n0.520695 0.750000 0.750000 Al\n0.229305 0.750000 0.750000 Al\n0.479305 0.250000 0.250000 Al\n0.980980 0.250000 0.250000 Al\n0.730980 0.750000 0.750000 Al\n0.019020 0.750000 0.750000 Al\n0.269020 0.250000 0.250000 Al\n0.111398 0.015615 0.506705 F\n0.133718 0.484385 0.993295 F\n0.118103 0.493295 0.515615 F\n0.627014 0.006705 0.984385 F\n0.888602 0.984385 0.493295 F\n0.866282 0.515615 0.006705 F\n0.881897 0.506705 0.484385 F\n0.372986 0.993295 0.015615 F\n0.612015 0.021993 0.506114 F\n0.640123 0.478007 0.993886 F\n0.618130 0.493886 0.521993 F\n0.134009 0.006114 0.978007 F\n0.387985 0.978007 0.493886 F\n0.359877 0.521993 0.006114 F\n0.381870 0.506114 0.478007 F\n0.865991 0.993886 0.021993 F\n0.735069 0.365385 0.202325 F\n0.802779 0.134615 0.297675 F\n0.437394 0.797675 0.865385 F\n0.600454 0.702325 0.634615 F\n0.264931 0.634615 0.797675 F\n0.197221 0.865385 0.702325 F\n0.562606 0.202325 0.134615 F\n0.399546 0.297675 0.365385 F\n0.821576 0.281352 0.326983 F\n0.929911 0.218648 0.173017 F\n0.648559 0.673017 0.781352 F\n0.602928 0.826983 0.718648 F\n0.178424 0.718648 0.673017 F\n0.070089 0.781352 0.826983 F\n0.351441 0.326983 0.218648 F\n0.397072 0.173017 0.281352 F\n0.988352 0.292569 0.341966 F\n0.122887 0.207431 0.158034 F\n0.830318 0.658034 0.792569 F\n0.780921 0.841966 0.707431 F\n0.011648 0.707431 0.658034 F\n0.877113 0.792569 0.841966 F\n0.169682 0.341966 0.207431 F\n0.219079 0.158034 0.292569 F\n0.628871 0.291701 0.341086 F\n0.761658 0.208299 0.158914 F\n0.469957 0.658914 0.791701 F\n0.420572 0.841086 0.708299 F\n0.371129 0.708299 0.658914 F\n0.238342 0.791701 0.841086 F\n0.530043 0.341086 0.208299 F\n0.579428 0.158914 0.291701 F\n0.715152 0.148946 0.498220 F\n0.862318 0.351054 0.001780 F\n0.713372 0.501780 0.648946 F\n0.364098 0.998220 0.851054 F\n0.284848 0.851054 0.501780 F\n0.137682 0.648946 0.998220 F\n0.286628 0.498220 0.351054 F\n0.635902 0.001780 0.148946 F\n0.886581 0.150161 0.500471 F\n0.037212 0.349839 0.999529 F\n0.887051 0.499529 0.650161 F\n0.536741 0.000471 0.849839 F\n0.113419 0.849839 0.499529 F\n0.962788 0.650161 0.000471 F\n0.112949 0.500471 0.349839 F\n0.463259 0.999529 0.150161 F\n0.962855 0.181175 0.641112 F\n0.285143 0.318825 0.858888 F\n0.103967 0.358888 0.681175 F\n0.644030 0.141112 0.818825 F\n0.037145 0.818825 0.358888 F\n0.714857 0.681175 0.141112 F\n0.896033 0.641112 0.318825 F\n0.355969 0.858888 0.181175 F\n0.463160 0.186050 0.641450 F\n0.790660 0.313950 0.858550 F\n0.604610 0.358550 0.686050 F\n0.149210 0.141450 0.813950 F\n0.536841 0.813950 0.358550 F\n0.209340 0.686050 0.141450 F\n0.395390 0.641450 0.313950 F\n0.850790 0.858550 0.186050 F\n0.704513 0.193848 0.640540 F\n0.038900 0.306152 0.859460 F\n0.845053 0.359460 0.693848 F\n0.398361 0.140540 0.806152 F\n0.295487 0.806152 0.359460 F\n0.961100 0.693848 0.140540 F\n0.154947 0.640540 0.306152 F\n0.601639 0.859460 0.193848 F\n0.520009 0.352779 0.531365 F\n0.904152 0.147221 0.968635 F\n0.551374 0.468635 0.852779 F\n0.372788 0.031365 0.647221 F\n0.479991 0.647221 0.468635 F\n0.095848 0.852779 0.031365 F\n0.448626 0.531365 0.147221 F\n0.627212 0.968635 0.352779 F\n0.347318 0.350412 0.536300 F\n0.734031 0.149588 0.963700 F\n0.383619 0.463700 0.850412 F\n0.197730 0.036300 0.649588 F\n0.652682 0.649588 0.463700 F\n0.265969 0.850412 0.036300 F\n0.616381 0.536300 0.149588 F\n0.802270 0.963700 0.350412 F\n0.844388 0.353538 0.533756 F\n0.231682 0.146462 0.966244 F\n0.878144 0.466244 0.853538 F\n0.697926 0.033756 0.646462 F\n0.155612 0.646462 0.466244 F\n0.768318 0.853538 0.033756 F\n0.121856 0.533756 0.146462 F\n0.302074 0.966244 0.353538 F\n0.249202 0.254249 0.747938 F\n0.751389 0.245751 0.752062 F\n0.497140 0.252062 0.754249 F\n0.003451 0.247938 0.745751 F\n0.750798 0.745751 0.252062 F\n0.248611 0.754249 0.247938 F\n0.502860 0.747938 0.245751 F\n0.996549 0.752062 0.254249 F\n0.349686 0.365014 0.692678 F\n0.907378 0.134986 0.807322 F\n0.542363 0.307322 0.865014 F\n0.214700 0.192678 0.634986 F\n0.650314 0.634986 0.307322 F\n0.092622 0.865014 0.192678 F\n0.457637 0.692678 0.134986 F\n0.785300 0.807322 0.365014 F\n0.216665 0.503892 0.641170 F\n0.861727 0.996108 0.858830 F\n0.357835 0.358830 0.003893 F\n0.220558 0.141170 0.496107 F\n0.783335 0.496107 0.358830 F\n0.138273 0.003893 0.141170 F\n0.642165 0.641170 0.996108 F\n0.779442 0.858830 0.503892 F\n0.388967 0.505991 0.639159 F\n0.034117 0.994009 0.860841 F\n0.528126 0.360841 0.005991 F\n0.394958 0.139159 0.494009 F\n0.611033 0.494009 0.360841 F\n0.965883 0.005991 0.139159 F\n0.471874 0.639159 0.994009 F\n0.605042 0.860841 0.505991 F\n0.134887 0.962395 0.349735 F\n0.947016 0.537605 0.150265 F\n0.984622 0.650265 0.462395 F\n0.597282 0.849735 0.037605 F\n0.865113 0.037605 0.650265 F\n0.052984 0.462395 0.849735 F\n0.015378 0.349735 0.537605 F\n0.402718 0.150265 0.962395 F\n0.050767 0.634924 0.798281 F\n0.983971 0.865076 0.701719 F\n0.349048 0.201719 0.134924 F\n0.185691 0.298281 0.365076 F\n0.949233 0.365076 0.201719 F\n0.016029 0.134924 0.298281 F\n0.650952 0.798281 0.865076 F\n0.814309 0.701719 0.634924 F\n",
"nsites": 224,
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"elements": [
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"Al",
"F"
],
"chemical_system": "Al-F-Sr",
"density": 3.7523684394986296,
"density_atomic": 0.07547037256887097,
"volume": 2968.0521292721505,
"volume_molar": 7.979476654238662,
"formula_full": "Sr32 Al32 F160",
"formula_reduced": "SrAlF5",
"formula_anonymous": "ABC5",
"energy": -1386.03956576,
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"updated_at": "2021-11-28T01:35:57.105000Z",
"spacegroup": 88
},
{
"id": "mp-774789",
"created_at": "2022-09-04T14:43:11.396828Z",
"structure_string": "Li8 Ti4 Co6 Sb6 O32\n1.0\n6.161001 0.016241 -0.043423\n3.022808 5.285257 9.695605\n-0.028148 -10.637665 0.043780\nLi Ti Co Sb O\n8 4 6 6 32\ndirect\n0.064130 0.892332 0.609355 Li\n0.563638 0.892042 0.109450 Li\n0.482794 0.983883 0.500671 Li\n0.982445 0.984043 0.000321 Li\n0.740375 0.504795 0.256157 Li\n0.238905 0.504318 0.753750 Li\n0.784253 0.402007 0.539154 Li\n0.284450 0.402082 0.039287 Li\n0.268208 0.503201 0.411862 Ti\n0.768531 0.502678 0.911205 Ti\n0.553968 0.972270 0.806252 Ti\n0.053293 0.972059 0.305959 Ti\n0.631749 0.213828 0.194397 Co\n0.657843 0.712576 0.524668 Co\n0.899117 0.712478 0.765013 Co\n0.131202 0.214075 0.694248 Co\n0.155082 0.710744 0.022973 Co\n0.397834 0.711014 0.265906 Co\n0.408160 0.716239 0.770221 Sb\n0.906758 0.715589 0.268871 Sb\n0.137470 0.216316 0.195241 Sb\n0.637196 0.216476 0.695219 Sb\n0.383646 0.215831 0.441467 Sb\n0.883659 0.216852 0.942259 Sb\n0.092940 0.337875 0.414702 O\n0.592725 0.339005 0.915585 O\n0.434035 0.102110 0.222403 O\n0.935469 0.102620 0.722713 O\n0.836708 0.317740 0.161293 O\n0.334852 0.317066 0.659565 O\n0.113002 0.800338 0.895785 O\n0.612573 0.800020 0.395847 O\n0.674085 0.103077 0.475391 O\n0.174720 0.103522 0.976932 O\n0.451134 0.586025 0.378583 O\n0.950571 0.586509 0.878244 O\n0.696882 0.605836 0.636479 O\n0.195567 0.605922 0.136576 O\n0.805250 0.852810 0.682784 O\n0.304662 0.853112 0.182423 O\n0.972516 0.593349 0.372276 O\n0.471399 0.593643 0.872000 O\n0.225729 0.593385 0.624452 O\n0.723473 0.593670 0.124868 O\n0.313399 0.342951 0.196482 O\n0.812910 0.344111 0.697013 O\n0.532803 0.343021 0.416861 O\n0.033182 0.343999 0.916924 O\n0.358771 0.848372 0.687421 O\n0.859123 0.847522 0.186266 O\n0.573735 0.848423 0.901761 O\n0.073075 0.847408 0.400476 O\n0.956221 0.094277 0.214008 O\n0.456668 0.092964 0.713930 O\n0.204429 0.093549 0.461512 O\n0.704541 0.093717 0.962079 O\n",
"nsites": 56,
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"elements": [
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"O"
],
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"density": 4.7953297642992325,
"density_atomic": 0.08774048542428518,
"volume": 638.2458420329195,
"volume_molar": 6.86358267894101,
"formula_full": "Li8 Ti4 Co6 Sb6 O32",
"formula_reduced": "Li4Ti2Co3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -395.21526466,
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"spacegroup": 8
},
{
"id": "mp-1209080",
"created_at": "2022-09-04T14:43:11.429101Z",
"structure_string": "Rb2 Ta2 Cl12\n1.0\n0.000000 -6.526606 0.000000\n-6.084985 3.263303 1.293302\n0.020339 0.000000 -12.613287\nRb Ta Cl\n2 2 12\ndirect\n0.881151 0.000000 0.750000 Rb\n0.118849 0.000000 0.250000 Rb\n0.500000 0.500000 0.000000 Ta\n0.000000 0.500000 0.500000 Ta\n0.463365 0.165182 0.897327 Cl\n0.536635 0.834818 0.102673 Cl\n0.298183 0.834818 0.602673 Cl\n0.701817 0.165182 0.397327 Cl\n0.371346 0.570711 0.842585 Cl\n0.628654 0.429289 0.157415 Cl\n0.800635 0.429289 0.657415 Cl\n0.199365 0.570711 0.342585 Cl\n0.796595 0.687629 0.460102 Cl\n0.203405 0.312371 0.539898 Cl\n0.108966 0.312371 0.039898 Cl\n0.891034 0.687629 0.960102 Cl\n",
"nsites": 16,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-Rb-Ta",
"density": 3.1776749859496514,
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"volume": 500.7561800887268,
"volume_molar": 18.84765126833889,
"formula_full": "Rb2 Ta2 Cl12",
"formula_reduced": "RbTaCl6",
"formula_anonymous": "ABC6",
"energy": -79.98288764,
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"spacegroup": 15
},
{
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"id": "mp-1213528",
"created_at": "2022-09-04T14:43:06.400960Z",
"structure_string": "Eu12 Sc8 Fe12 O48\n1.0\n-6.410225 6.410225 6.410225\n6.410225 -6.410225 6.410225\n6.410225 6.410225 -6.410225\nEu Sc Fe O\n12 8 12 48\ndirect\n0.250000 0.375000 0.125000 Eu\n0.750000 0.625000 0.875000 Eu\n0.750000 0.125000 0.375000 Eu\n0.125000 0.250000 0.375000 Eu\n0.375000 0.750000 0.125000 Eu\n0.250000 0.875000 0.625000 Eu\n0.875000 0.750000 0.625000 Eu\n0.625000 0.250000 0.875000 Eu\n0.375000 0.125000 0.250000 Eu\n0.625000 0.875000 0.750000 Eu\n0.125000 0.375000 0.750000 Eu\n0.875000 0.625000 0.250000 Eu\n0.000000 0.000000 0.000000 Sc\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.500000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.500000 Sc\n0.000000 0.500000 0.000000 Sc\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\n0.472083 0.376553 0.289230 O\n0.527917 0.623447 0.710770 O\n0.587323 0.182853 0.210770 O\n0.912677 0.123447 0.595530 O\n0.289230 0.472083 0.376553 O\n0.317147 0.912677 0.289230 O\n0.412677 0.817147 0.789230 O\n0.087323 0.876553 0.404470 O\n0.710770 0.527917 0.623447 O\n0.682853 0.087323 0.710770 O\n0.027917 0.317147 0.904470 O\n0.210770 0.587323 0.182853 O\n0.123447 0.027917 0.210770 O\n0.972083 0.682853 0.095530 O\n0.789230 0.412677 0.817147 O\n0.876553 0.972083 0.789230 O\n0.595530 0.912677 0.123447 O\n0.182853 0.472083 0.595530 O\n0.404470 0.087323 0.876553 O\n0.817147 0.527917 0.404470 O\n0.904470 0.027917 0.317147 O\n0.376553 0.587323 0.904470 O\n0.095530 0.972083 0.682853 O\n0.623447 0.412677 0.095530 O\n0.376553 0.289230 0.472083 O\n0.587323 0.904470 0.376553 O\n0.623447 0.710770 0.527917 O\n0.412677 0.095530 0.623447 O\n0.123447 0.595530 0.912677 O\n0.027917 0.210770 0.123447 O\n0.876553 0.404470 0.087323 O\n0.972083 0.789230 0.876553 O\n0.317147 0.904470 0.027917 O\n0.912677 0.289230 0.317147 O\n0.682853 0.095530 0.972083 O\n0.087323 0.710770 0.682853 O\n0.182853 0.210770 0.587323 O\n0.472083 0.595530 0.182853 O\n0.817147 0.789230 0.412677 O\n0.527917 0.404470 0.817147 O\n0.289230 0.317147 0.912677 O\n0.710770 0.682853 0.087323 O\n0.210770 0.123447 0.027917 O\n0.789230 0.876553 0.972083 O\n0.904470 0.376553 0.587323 O\n0.095530 0.623447 0.412677 O\n0.595530 0.182853 0.472083 O\n0.404470 0.817147 0.527917 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Eu",
"Sc",
"Fe",
"O"
],
"chemical_system": "Eu-Fe-O-Sc",
"density": 5.707382346363902,
"density_atomic": 0.07592943615724233,
"volume": 1053.6098257641204,
"volume_molar": 7.93123334608826,
"formula_full": "Eu12 Sc8 Fe12 O48",
"formula_reduced": "Eu3Sc2(FeO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -742.32968798,
"energy_per_atom": -9.27912109975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -682.28168798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 132.0016397,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:54.817000Z",
"spacegroup": 230
}
]
}