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{
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{
"id": "jvasp-21706",
"created_at": "2022-09-04T14:38:18.868338Z",
"updated_at": "2022-09-04T14:38:18.868367Z",
"structure_string": "K2 Ca2 P6 O18\n1.0\n3.411008 -5.908038 0.000000\n3.411008 5.908038 -0.000000\n0.000000 -0.000000 10.455975\nK Ca P O\n2 2 6 18\ndirect\n0.666667 0.333333 0.500000 K\n0.666667 0.333333 0.000000 K\n0.333333 0.666667 0.500000 Ca\n0.333333 0.666667 0.000000 Ca\n0.730072 0.964335 0.750000 P\n0.035666 0.765737 0.750000 P\n0.234263 0.269929 0.750000 P\n0.234263 0.964335 0.250000 P\n0.730071 0.765737 0.250000 P\n0.035666 0.269929 0.250000 P\n0.048562 0.660441 0.627000 O\n0.803388 0.030067 0.250000 O\n0.969933 0.773321 0.250000 O\n0.226679 0.196613 0.250000 O\n0.226679 0.030067 0.750000 O\n0.969933 0.196613 0.750000 O\n0.803388 0.773321 0.750000 O\n0.048562 0.660441 0.873000 O\n0.339560 0.951438 0.373000 O\n0.048562 0.388122 0.127000 O\n0.339560 0.951438 0.127000 O\n0.611879 0.660441 0.127000 O\n0.611879 0.951438 0.873000 O\n0.611879 0.660441 0.373000 O\n0.611879 0.951438 0.627000 O\n0.048562 0.388122 0.373000 O\n0.339560 0.388122 0.873000 O\n0.339560 0.388122 0.627000 O\n",
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{
"id": "jvasp-45310",
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"structure_string": "Ca4 Al8 O16\n1.0\n2.892917 -0.000000 0.000000\n0.000000 8.966482 0.000000\n0.000000 0.000000 10.386326\nCa Al O\n4 8 16\ndirect\n0.250000 0.742198 0.155427 Ca\n0.750001 0.257802 0.844574 Ca\n0.250000 0.242198 0.344573 Ca\n0.750001 0.757802 0.655427 Ca\n0.750001 0.438004 0.611246 Al\n0.250000 0.561996 0.388754 Al\n0.250000 0.061996 0.111246 Al\n0.750001 0.938004 0.888755 Al\n0.250000 0.581713 0.896891 Al\n0.750001 0.918287 0.396891 Al\n0.250000 0.081713 0.603110 Al\n0.750001 0.418287 0.103110 Al\n0.250000 0.385571 0.980355 O\n0.250000 0.796434 0.845973 O\n0.750001 0.203566 0.154028 O\n0.750001 0.114429 0.480355 O\n0.250000 0.885571 0.519645 O\n0.750001 0.614429 0.019645 O\n0.750001 0.526035 0.784321 O\n0.750001 0.922407 0.071833 O\n0.750001 0.026035 0.715679 O\n0.250000 0.973965 0.284321 O\n0.750001 0.422407 0.428167 O\n0.250000 0.577592 0.571834 O\n0.750001 0.703566 0.345973 O\n0.250000 0.077593 0.928167 O\n0.250000 0.473965 0.215679 O\n0.250000 0.296434 0.654028 O\n",
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"Al",
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"volume": 269.4139035361815,
"volume_molar": 5.794458749271239,
"formula_full": "Ca4 Al8 O16",
"formula_reduced": "CaAl2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 62
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{
"id": "jvasp-59188",
"created_at": "2022-09-04T14:38:13.924466Z",
"updated_at": "2022-09-04T14:38:13.924476Z",
"structure_string": "Na12 Fe4 O12\n1.0\n0.000000 5.753412 0.035186\n12.625346 0.000000 0.000000\n0.000000 -3.293623 -5.314843\nNa Fe O\n12 4 12\ndirect\n0.447071 0.221322 0.307564 Na\n0.552929 0.721322 0.192435 Na\n0.542802 0.515866 0.781970 Na\n0.447071 0.278678 0.807564 Na\n0.542802 0.984134 0.281970 Na\n0.457197 0.484134 0.218029 Na\n0.064963 0.402313 0.360256 Na\n0.935037 0.902313 0.139743 Na\n0.935037 0.597687 0.639743 Na\n0.064963 0.097687 0.860256 Na\n0.457197 0.015866 0.718029 Na\n0.552929 0.778678 0.692434 Na\n0.917195 0.336721 0.743297 Fe\n0.082805 0.836721 0.756701 Fe\n0.082805 0.663279 0.256701 Fe\n0.917195 0.163279 0.243298 Fe\n0.970983 0.227850 0.548899 O\n0.029016 0.727850 0.951099 O\n0.029016 0.772150 0.451100 O\n0.970983 0.272150 0.048899 O\n0.452017 0.873131 0.953163 O\n0.547983 0.373130 0.546836 O\n0.179865 0.061570 0.300309 O\n0.820134 0.561570 0.199690 O\n0.820134 0.938430 0.699690 O\n0.179865 0.438430 0.800309 O\n0.547983 0.126870 0.046836 O\n0.452017 0.626870 0.453163 O\n",
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"density_atomic": 0.07280276730423467,
"volume": 384.60076500926283,
"volume_molar": 8.271856940319513,
"formula_full": "Na12 Fe4 O12",
"formula_reduced": "Na3FeO3",
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"spacegroup": 14
},
{
"id": "jvasp-27540",
"created_at": "2022-09-04T14:38:08.039964Z",
"updated_at": "2022-09-04T14:38:08.039992Z",
"structure_string": "Na12 As4 Se12\n1.0\n8.877043 0.000000 -0.000000\n0.000000 8.877043 -0.000000\n0.000000 -0.000000 8.877043\nNa As Se\n12 4 12\ndirect\n0.823205 0.176794 0.676794 Na\n0.676794 0.823205 0.176794 Na\n0.176794 0.676794 0.823205 Na\n0.323206 0.323206 0.323206 Na\n0.186286 0.313714 0.686286 Na\n0.313714 0.686286 0.186286 Na\n0.686286 0.186286 0.313714 Na\n0.813714 0.813714 0.813714 Na\n0.417124 0.082876 0.917124 Na\n0.082876 0.917124 0.417124 Na\n0.917124 0.417124 0.082876 Na\n0.582876 0.582876 0.582876 Na\n0.530523 0.469476 0.969476 As\n0.969476 0.530523 0.469476 As\n0.469476 0.969476 0.530523 As\n0.030523 0.030523 0.030523 As\n0.269379 0.387280 0.000946 Se\n0.769379 0.112720 -0.000946 Se\n0.730620 0.887280 0.499054 Se\n0.112720 -0.000946 0.769379 Se\n0.499054 0.730620 0.887280 Se\n-0.000946 0.769379 0.112720 Se\n0.387280 0.000946 0.269379 Se\n0.000946 0.269379 0.387280 Se\n0.887280 0.499054 0.730620 Se\n0.612720 0.500946 0.230621 Se\n0.500946 0.230621 0.612720 Se\n0.230621 0.612720 0.500946 Se\n",
"nsites": 28,
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],
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"density": 3.6154959340646142,
"density_atomic": 0.040027001784949064,
"volume": 699.527787527882,
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"formula_full": "Na12 As4 Se12",
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"formula_anonymous": "AB3C3",
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"spacegroup": 198
},
{
"id": "jvasp-44135",
"created_at": "2022-09-04T14:38:17.827000Z",
"updated_at": "2022-09-04T14:38:17.827009Z",
"structure_string": "Li4 Mn3 Fe2 Cu3 O16\n1.0\n-5.648288 -0.003003 0.001179\n2.821350 5.091525 0.094542\n-0.001772 -0.379694 -9.227918\nLi Mn Fe Cu O\n4 3 2 3 16\ndirect\n0.661686 0.323339 0.101479 Li\n0.991856 0.983686 0.001883 Li\n0.008787 0.017566 0.512594 Li\n0.344864 0.689718 0.600046 Li\n0.825636 0.651250 0.785461 Mn\n0.663144 0.832006 0.286393 Mn\n0.168880 0.832003 0.286392 Mn\n0.667868 0.335718 0.516561 Fe\n0.323617 0.647206 0.010098 Fe\n0.170992 0.341958 0.288379 Cu\n0.833007 0.171076 0.791366 Cu\n0.338093 0.171077 0.791365 Cu\n0.159713 0.319389 0.923638 O\n0.638285 0.784538 0.909080 O\n0.346576 0.693126 0.393000 O\n0.039903 0.530731 0.156809 O\n0.490865 0.530739 0.156808 O\n0.840364 0.680701 0.395263 O\n0.542900 0.511208 0.641799 O\n0.532549 0.065085 0.642509 O\n0.337558 0.161299 0.404057 O\n0.992882 0.985749 0.190962 O\n0.992800 0.985580 0.703949 O\n0.673053 0.346082 0.888299 O\n0.476074 0.952135 0.159033 O\n0.823745 0.161300 0.404054 O\n0.968326 0.511200 0.641805 O\n0.146273 0.784535 0.909082 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 4.703518006251741,
"density_atomic": 0.10562133307722243,
"volume": 265.09796065088943,
"volume_molar": 5.701632979387848,
"formula_full": "Li4 Mn3 Fe2 Cu3 O16",
"formula_reduced": "Li4Mn3Fe2Cu3O16",
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},
{
"id": "jvasp-30774",
"created_at": "2022-09-04T14:38:04.765085Z",
"updated_at": "2022-09-04T14:38:04.765106Z",
"structure_string": "Bi4 Sb4 O20\n1.0\n5.303690 0.470494 0.000000\n-1.591083 7.811102 0.000000\n0.000000 0.000000 9.969054\nBi Sb O\n4 4 20\ndirect\n0.159728 0.118214 0.108788 Bi\n0.840273 0.881785 0.891211 Bi\n0.659728 0.618214 0.391212 Bi\n0.340273 0.381785 0.608788 Bi\n0.745085 0.987252 0.590381 Sb\n0.254915 0.012747 0.409619 Sb\n0.754915 0.512747 0.090381 Sb\n0.245085 0.487252 0.909618 Sb\n0.585614 0.630448 0.930896 O\n0.914386 0.869551 0.430897 O\n0.661172 0.061371 0.770776 O\n0.056248 0.661912 0.008148 O\n0.220389 0.004475 0.922586 O\n0.395037 0.303904 0.807209 O\n0.161172 0.561371 0.729224 O\n0.779611 0.995524 0.077414 O\n0.085614 0.130448 0.569103 O\n0.338828 -0.061372 0.229224 O\n0.556248 0.161911 0.491852 O\n0.443753 0.838088 0.508148 O\n-0.104963 0.803904 0.692790 O\n0.838828 0.438628 0.270776 O\n0.720389 0.504475 0.577414 O\n0.604963 0.696096 0.192790 O\n0.943752 0.338088 -0.008148 O\n0.414386 0.369551 0.069103 O\n0.279611 0.495524 0.422586 O\n0.104963 0.196096 0.307209 O\n",
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"density": 6.488605029526071,
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"volume": 420.45739921607003,
"volume_molar": 9.043048720223883,
"formula_full": "Bi4 Sb4 O20",
"formula_reduced": "BiSbO5",
"formula_anonymous": "ABC5",
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"spacegroup": 14
},
{
"id": "jvasp-44551",
"created_at": "2022-09-04T14:38:18.917312Z",
"updated_at": "2022-09-04T14:38:18.917338Z",
"structure_string": "Rb12 Lu4 O12\n1.0\n0.000000 7.715188 -0.038230\n7.247355 0.000000 0.000000\n0.000000 -0.821231 -11.567006\nRb Lu O\n12 4 12\ndirect\n0.359093 0.335172 0.923294 Rb\n0.937249 0.622173 0.842004 Rb\n0.377200 0.806614 0.810434 Rb\n0.622801 0.306614 0.689567 Rb\n0.062751 0.122173 0.657996 Rb\n0.640908 0.835172 0.576706 Rb\n0.359093 0.164829 0.423294 Rb\n0.937249 0.877828 0.342004 Rb\n0.377200 0.693387 0.310434 Rb\n0.622801 0.193386 0.189567 Rb\n0.062751 0.377828 0.157996 Rb\n0.640907 0.664829 0.076706 Rb\n0.157915 0.910453 0.069328 Lu\n0.842085 0.410452 0.430672 Lu\n0.157915 0.589548 0.569328 Lu\n0.842085 0.089548 0.930673 Lu\n0.747228 0.353402 0.951970 O\n0.113454 0.049941 0.907946 O\n0.700987 0.946728 0.804212 O\n0.299014 0.446728 0.695788 O\n0.886546 0.549941 0.592054 O\n0.252772 0.853402 0.548031 O\n0.747228 0.146598 0.451969 O\n0.113454 0.450059 0.407946 O\n0.700987 0.553273 0.304212 O\n0.299014 0.053272 0.195788 O\n0.886546 0.950060 0.092054 O\n0.252772 0.646599 0.048031 O\n",
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"volume": 646.9932790828753,
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"formula_full": "Rb12 Lu4 O12",
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"spacegroup": 14
},
{
"id": "jvasp-59044",
"created_at": "2022-09-04T14:38:18.226974Z",
"updated_at": "2022-09-04T14:38:18.226999Z",
"structure_string": "Ca4 Nb8 O16\n1.0\n5.114132 -0.000000 0.000000\n-0.000000 5.907895 0.000000\n0.000000 0.000000 11.958302\nCa Nb O\n4 8 16\ndirect\n0.309460 0.250000 0.996197 Ca\n0.309460 0.749999 0.503802 Ca\n0.690540 0.749999 0.003802 Ca\n0.690540 0.250000 0.496197 Ca\n0.844185 0.000000 0.250000 Nb\n0.155815 0.500000 0.750000 Nb\n0.844185 0.500000 0.250000 Nb\n0.155815 0.000000 0.750000 Nb\n0.659209 0.250000 0.753877 Nb\n0.340791 0.250000 0.253877 Nb\n0.340791 0.749999 0.246123 Nb\n0.659209 0.749999 0.746123 Nb\n0.006401 0.749999 0.138813 O\n0.014155 0.250000 0.142382 O\n0.014155 0.749999 0.357618 O\n0.993599 0.749999 0.638813 O\n0.993599 0.250000 0.861186 O\n0.006401 0.250000 0.361187 O\n0.507787 0.995358 0.363177 O\n0.507787 0.504641 0.363177 O\n0.492212 0.495359 0.636823 O\n0.492212 0.504641 0.863177 O\n0.492212 0.004641 0.636823 O\n0.492212 0.995358 0.863177 O\n0.985845 0.250000 0.642382 O\n0.507787 0.495359 0.136823 O\n0.507787 0.004641 0.136823 O\n0.985845 0.749999 0.857618 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.07749680765209802,
"volume": 361.30520531502145,
"volume_molar": 7.770824299027711,
"formula_full": "Ca4 Nb8 O16",
"formula_reduced": "CaNb2O4",
"formula_anonymous": "AB2C4",
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"spacegroup": 57
},
{
"id": "jvasp-55269",
"created_at": "2022-09-04T14:38:18.860462Z",
"updated_at": "2022-09-04T14:38:18.860490Z",
"structure_string": "K12 As4 Se12\n1.0\n9.674337 -0.000000 -0.000000\n-0.000000 9.674337 0.000000\n-0.000000 -0.000000 9.674337\nK As Se\n12 4 12\ndirect\n0.819806 0.180195 0.680195 K\n0.680195 0.819806 0.180195 K\n0.180195 0.680195 0.819806 K\n0.319806 0.319806 0.319806 K\n0.186439 0.313560 0.686441 K\n0.313561 0.686441 0.186440 K\n0.686441 0.186440 0.313560 K\n0.813560 0.813560 0.813560 K\n0.425058 0.074942 0.925058 K\n0.074942 0.925058 0.425058 K\n0.925058 0.425058 0.074942 K\n0.574942 0.574942 0.574942 K\n0.525444 0.474556 0.974556 As\n0.974556 0.525444 0.474556 As\n0.474556 0.974556 0.525444 As\n0.025444 0.025444 0.025444 As\n0.285831 0.396025 0.996559 Se\n0.785831 0.103975 0.003441 Se\n0.714170 0.896025 0.503441 Se\n0.103975 0.003441 0.785831 Se\n0.503441 0.714170 0.896025 Se\n0.003441 0.785831 0.103975 Se\n0.396025 0.996559 0.285831 Se\n0.996559 0.285831 0.396025 Se\n0.896025 0.503441 0.714170 Se\n0.603975 0.496559 0.214169 Se\n0.496559 0.214169 0.603975 Se\n0.214169 0.603975 0.496559 Se\n",
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],
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"volume": 905.4482530450737,
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"formula_full": "K12 As4 Se12",
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"spacegroup": 198
},
{
"id": "jvasp-47237",
"created_at": "2022-09-04T14:38:09.140506Z",
"updated_at": "2022-09-04T14:38:09.140536Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n7.124838 -0.000000 -0.000000\n0.000000 7.124838 -0.000000\n-0.000000 -0.000000 7.124838\nLi Mn P O\n4 4 4 16\ndirect\n0.202298 0.702298 0.797703 Li\n0.297703 0.297703 0.297703 Li\n0.702298 0.797703 0.202298 Li\n0.797703 0.202298 0.702298 Li\n0.272459 0.727541 0.227541 Mn\n0.227541 0.272459 0.727541 Mn\n0.772459 0.772459 0.772459 Mn\n0.727541 0.227541 0.272459 Mn\n0.529893 0.470107 0.970107 P\n0.470107 0.970107 0.529893 P\n0.970107 0.529893 0.470107 P\n0.029893 0.029893 0.029893 P\n0.822007 0.021348 0.101886 O\n0.898114 0.322007 0.478652 O\n0.601887 0.677993 0.978653 O\n0.677993 0.978653 0.601887 O\n0.651468 0.348532 0.848532 O\n0.478652 0.898114 0.322007 O\n0.521348 0.398114 0.177993 O\n0.151468 0.151468 0.151468 O\n0.322007 0.478652 0.898114 O\n0.398114 0.177993 0.521348 O\n0.101886 0.822007 0.021348 O\n0.177993 0.521348 0.398114 O\n0.848532 0.651468 0.348532 O\n0.978653 0.601887 0.677993 O\n0.348532 0.848532 0.651468 O\n0.021348 0.101886 0.822007 O\n",
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"elements": [
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"P",
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],
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"volume_molar": 7.778893995115456,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.559032391625616,
"spacegroup": 198
},
{
"id": "jvasp-49992",
"created_at": "2022-09-04T14:38:07.746391Z",
"updated_at": "2022-09-04T14:38:07.746403Z",
"structure_string": "Ga12 N4 O12\n1.0\n5.911761 0.002232 0.000895\n2.953931 5.161741 0.007435\n2.953769 1.682867 9.733867\nGa N O\n12 4 12\ndirect\n0.249772 0.251092 0.250254 Ga\n0.810870 0.319975 0.059168 Ga\n0.749785 0.751100 0.250249 Ga\n0.001097 0.492743 0.505958 Ga\n0.498423 0.009482 0.994544 Ga\n0.688672 0.182226 0.441338 Ga\n0.749783 0.251084 0.750254 Ga\n0.249790 0.751088 0.250251 Ga\n0.302083 0.842789 0.553940 Ga\n0.249761 0.251132 0.750245 Ga\n0.197450 0.659422 0.946563 Ga\n0.749745 0.751104 0.750257 Ga\n0.396129 0.343121 0.865513 N\n0.380874 0.886356 0.352813 N\n0.103409 0.159098 0.634984 N\n0.118696 0.615829 0.147690 N\n0.621755 0.118756 0.123321 O\n0.137055 0.118753 0.123319 O\n0.877798 0.383436 0.377179 O\n0.615484 0.649321 0.120618 O\n0.636065 0.629483 0.627258 O\n0.362491 0.383438 0.377184 O\n0.626813 0.112278 0.634987 O\n0.884075 0.852882 0.379883 O\n0.108069 0.629495 0.627263 O\n0.872711 0.389929 0.865519 O\n0.863458 0.872726 0.873246 O\n0.391441 0.872733 0.873243 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ga",
"N",
"O"
],
"chemical_system": "Ga-N-O",
"density": 6.066998756788951,
"density_atomic": 0.09431373875482843,
"volume": 296.8814551269873,
"volume_molar": 6.38522111360122,
"formula_full": "Ga12 N4 O12",
"formula_reduced": "Ga3NO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.5829343892857142,
"spacegroup": 12
},
{
"id": "jvasp-112279",
"created_at": "2022-09-04T14:38:26.217049Z",
"updated_at": "2022-09-04T14:38:26.217083Z",
"structure_string": "Li8 Mn6 O14\n1.0\n4.838036 0.014506 1.205296\n1.134024 6.745360 0.811577\n-0.008598 0.009997 7.603250\nLi Mn O\n8 6 14\ndirect\n0.707826 0.060323 0.568821 Li\n0.837607 0.762665 0.285505 Li\n0.577770 0.354997 0.849204 Li\n0.422229 0.645004 0.150797 Li\n0.292174 0.939678 0.431180 Li\n0.162392 0.237336 0.714496 Li\n-0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.646834 0.235364 0.222392 Mn\n0.353165 0.764637 0.777609 Mn\n0.783047 0.925514 0.927492 Mn\n0.073228 0.370852 0.359188 Mn\n0.926771 0.629149 0.640813 Mn\n0.216953 0.074487 0.072509 Mn\n0.392177 0.220052 0.450472 O\n0.531878 0.926741 0.164189 O\n0.668514 0.639742 0.873127 O\n0.975168 0.103440 0.317371 O\n0.845513 0.378961 0.599076 O\n0.900076 0.211662 0.981283 O\n0.024831 0.896561 0.682630 O\n0.331485 0.360259 0.126874 O\n0.468122 0.073260 0.835812 O\n0.773635 0.491580 0.255632 O\n0.607823 0.779949 0.549529 O\n0.226364 0.508421 0.744369 O\n0.154487 0.621040 0.400925 O\n0.099924 0.788339 0.018718 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 4.077931083488122,
"density_atomic": 0.11288236140089938,
"volume": 248.04583862804373,
"volume_molar": 5.334881982679732,
"formula_full": "Li8 Mn6 O14",
"formula_reduced": "Li4Mn3O7",
"formula_anonymous": "A3B4C7",
"energy_above_hull": 2.7080311588669947,
"spacegroup": 2
}
]
}