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{
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{
"id": "mp-779755",
"created_at": "2022-09-04T14:48:15.229938Z",
"structure_string": "Li10 Mn14 Fe6 O40\n1.0\n4.228663 -4.264184 0.014356\n-4.222841 0.020268 -4.178004\n12.554263 16.965090 -12.499937\nLi Mn Fe O\n10 14 6 40\ndirect\n0.845923 0.676130 0.027018 Li\n0.957823 0.732736 0.171311 Li\n0.647120 0.070261 0.227257 Li\n0.264960 0.884152 0.623940 Li\n0.464479 0.484549 0.426741 Li\n0.742118 0.125370 0.373224 Li\n0.538546 0.512638 0.577225 Li\n0.335779 0.915417 0.776978 Li\n0.050928 0.288192 0.824016 Li\n0.155826 0.316997 0.973248 Li\n0.403757 0.702725 0.100092 Mn\n0.403547 0.202151 0.099491 Mn\n0.197392 0.599426 0.299390 Mn\n0.699699 0.600572 0.300175 Mn\n0.903403 0.203107 0.099649 Mn\n0.197853 0.099718 0.299297 Mn\n0.001775 0.000174 0.500629 Mn\n0.099490 0.799225 0.899128 Mn\n0.502193 0.000888 0.501320 Mn\n0.298019 0.398915 0.700363 Mn\n0.600441 0.801107 0.899771 Mn\n0.799563 0.400956 0.700960 Mn\n0.687125 0.599544 0.800306 Mn\n0.903550 0.200381 0.600653 Mn\n0.106638 0.805192 0.400600 Fe\n0.501699 0.995668 0.999457 Fe\n0.303101 0.402255 0.199646 Fe\n0.002544 0.502423 0.500150 Fe\n0.798584 0.900033 0.700584 Fe\n0.599812 0.298583 0.900589 Fe\n0.238112 0.865284 0.054221 O\n0.683963 0.866127 0.055913 O\n0.981868 0.765118 0.255447 O\n0.239942 0.369614 0.056033 O\n0.122991 0.539112 0.144551 O\n0.567453 0.535349 0.145486 O\n0.358753 0.933659 0.343911 O\n0.122519 0.085058 0.143409 O\n0.491195 0.718005 0.255513 O\n0.683842 0.318092 0.055019 O\n0.038645 0.266532 0.253528 O\n0.483786 0.265137 0.254950 O\n0.298598 0.674545 0.454683 O\n0.209861 0.860860 0.542693 O\n0.567680 0.036855 0.143898 O\n0.412996 0.433929 0.343275 O\n0.917589 0.937990 0.344803 O\n0.909270 0.483967 0.344896 O\n0.703126 0.883284 0.550458 O\n0.156604 0.318260 0.549828 O\n0.840683 0.679231 0.453509 O\n0.110007 0.517624 0.649385 O\n0.310416 0.128429 0.455068 O\n0.088674 0.071826 0.652522 O\n0.504400 0.725319 0.747955 O\n0.792970 0.140555 0.458817 O\n0.717720 0.326313 0.550348 O\n0.593290 0.536398 0.659759 O\n0.404580 0.940363 0.857769 O\n0.325913 0.672700 0.944843 O\n0.486708 0.281811 0.751894 O\n0.949842 0.724140 0.751241 O\n0.646594 0.078568 0.650998 O\n0.866673 0.917453 0.850709 O\n0.435882 0.478079 0.851542 O\n0.878990 0.478179 0.850106 O\n0.004808 0.263371 0.741608 O\n0.797199 0.660423 0.941819 O\n0.307162 0.121069 0.945851 O\n0.770717 0.126883 0.946596 O\n",
"nsites": 70,
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"elements": [
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"O"
],
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"density": 4.034881375093477,
"density_atomic": 0.09378662965800931,
"volume": 746.3750457315004,
"volume_molar": 6.421107978780761,
"formula_full": "Li10 Mn14 Fe6 O40",
"formula_reduced": "Li5Mn7Fe3O20",
"formula_anonymous": "A3B5C7D20",
"energy": -535.39076621,
"energy_per_atom": -7.6484395172857145,
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"energy_uncorrected": -471.02276621,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:32.698000Z",
"spacegroup": 1
},
{
"id": "mp-504398",
"created_at": "2022-09-04T14:40:10.570258Z",
"structure_string": "Mn16 P12 O48\n1.0\n6.398019 0.000000 0.000000\n0.000000 9.982645 0.000000\n0.000000 0.000000 16.406989\nMn P O\n16 12 48\ndirect\n0.000000 0.548892 0.094119 Mn\n0.000000 0.987542 0.139174 Mn\n0.000000 0.012458 0.860826 Mn\n0.000000 0.451108 0.905881 Mn\n0.752756 0.759765 0.298885 Mn\n0.752756 0.240235 0.701115 Mn\n0.747244 0.259765 0.201115 Mn\n0.747244 0.740235 0.798885 Mn\n0.500000 0.487542 0.360826 Mn\n0.500000 0.048892 0.405881 Mn\n0.500000 0.951108 0.594119 Mn\n0.500000 0.512458 0.639174 Mn\n0.252756 0.259765 0.201115 Mn\n0.252756 0.740235 0.798885 Mn\n0.247244 0.759765 0.298885 Mn\n0.247244 0.240235 0.701115 Mn\n0.000000 0.215154 0.032743 P\n0.000000 0.467814 0.279389 P\n0.000000 0.052404 0.338900 P\n0.000000 0.947596 0.661100 P\n0.000000 0.532186 0.720611 P\n0.000000 0.784846 0.967257 P\n0.500000 0.552404 0.161100 P\n0.500000 0.967814 0.220611 P\n0.500000 0.715154 0.467257 P\n0.500000 0.284846 0.532743 P\n0.500000 0.032186 0.779389 P\n0.500000 0.447596 0.838900 P\n0.000000 0.372890 0.017591 O\n0.000000 0.846561 0.051371 O\n0.000000 0.416014 0.184970 O\n0.000000 0.125208 0.251702 O\n0.000000 0.622837 0.274486 O\n0.000000 0.898018 0.322989 O\n0.000000 0.101982 0.677011 O\n0.000000 0.377163 0.725514 O\n0.000000 0.874792 0.748298 O\n0.000000 0.583986 0.815030 O\n0.000000 0.153439 0.948629 O\n0.000000 0.627110 0.982409 O\n0.808665 0.174354 0.085983 O\n0.808665 0.825646 0.914017 O\n0.799572 0.094055 0.384114 O\n0.799572 0.905945 0.615886 O\n0.796929 0.408639 0.312902 O\n0.796929 0.591361 0.687098 O\n0.703071 0.908639 0.187098 O\n0.703071 0.091361 0.812902 O\n0.700428 0.594055 0.115886 O\n0.700428 0.405945 0.884114 O\n0.691335 0.674354 0.414017 O\n0.691335 0.325646 0.585983 O\n0.500000 0.398018 0.177011 O\n0.500000 0.122837 0.225514 O\n0.500000 0.625208 0.248298 O\n0.500000 0.916014 0.315030 O\n0.500000 0.346561 0.448629 O\n0.500000 0.872890 0.482409 O\n0.500000 0.127110 0.517591 O\n0.500000 0.653439 0.551371 O\n0.500000 0.083986 0.684970 O\n0.500000 0.374792 0.751702 O\n0.500000 0.877163 0.774486 O\n0.500000 0.601982 0.822989 O\n0.308665 0.674354 0.414017 O\n0.308665 0.325646 0.585983 O\n0.299572 0.594055 0.115886 O\n0.299572 0.405945 0.884114 O\n0.296929 0.908639 0.187098 O\n0.296929 0.091361 0.812902 O\n0.203071 0.408639 0.312902 O\n0.203071 0.591361 0.687098 O\n0.200428 0.094055 0.384114 O\n0.200428 0.905945 0.615886 O\n0.191335 0.174354 0.085983 O\n0.191335 0.825646 0.914017 O\n",
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"elements": [
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"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 3.198845943288697,
"density_atomic": 0.07252597113103601,
"volume": 1047.9004805421675,
"volume_molar": 8.30342657407444,
"formula_full": "Mn16 P12 O48",
"formula_reduced": "Mn4(PO4)3",
"formula_anonymous": "A3B4C12",
"energy": -637.44962006,
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"updated_at": "2021-11-28T01:34:52.917000Z",
"spacegroup": 58
},
{
"id": "mp-1177178",
"created_at": "2022-09-04T14:39:13.939501Z",
"structure_string": "Li9 Mn21 O40\n1.0\n-2.903736 2.903736 4.357819\n2.902579 -2.902579 4.356294\n12.011323 17.817636 0.000762\nLi Mn O\n9 21 40\ndirect\n0.976445 0.773555 0.047112 Li\n0.373553 0.376447 0.252893 Li\n0.825800 0.424200 0.348398 Li\n0.772913 0.977087 0.454176 Li\n0.225658 0.024342 0.548684 Li\n0.577080 0.172920 0.845838 Li\n0.175004 0.574996 0.649993 Li\n0.624369 0.625631 0.751263 Li\n0.024222 0.225778 0.951556 Li\n0.499297 0.000811 0.997587 Mn\n0.898062 0.104007 0.200855 Mn\n0.503116 0.496775 0.997587 Mn\n0.704099 0.298144 0.099204 Mn\n0.196698 0.301060 0.099204 Mn\n0.901083 0.596848 0.200855 Mn\n0.425005 0.824995 0.149991 Mn\n0.299107 0.200748 0.401332 Mn\n0.600682 0.899212 0.302443 Mn\n0.902545 0.097932 0.699322 Mn\n0.697965 0.302513 0.600665 Mn\n0.299562 0.700584 0.401332 Mn\n0.499267 0.499898 0.500886 Mn\n0.096875 0.903231 0.302443 Mn\n0.701369 0.798151 0.600665 Mn\n0.398132 0.101390 0.699322 Mn\n0.999847 0.500988 0.500886 Mn\n0.800733 0.699107 0.898671 Mn\n0.101026 0.399850 0.799082 Mn\n0.099892 0.899232 0.799082 Mn\n0.300596 0.699566 0.898671 Mn\n0.943924 0.073125 0.106366 O\n0.725109 0.258842 0.005369 O\n0.949710 0.533242 0.106366 O\n0.269522 0.246527 0.005369 O\n0.448619 0.071194 0.094830 O\n0.858886 0.125125 0.294675 O\n0.456551 0.523635 0.094830 O\n0.673133 0.343924 0.193667 O\n0.133201 0.349743 0.193667 O\n0.671082 0.848595 0.205170 O\n0.356050 0.132628 0.309546 O\n0.846439 0.669550 0.294675 O\n0.334404 0.676917 0.309546 O\n0.123746 0.856575 0.205170 O\n0.513635 0.439538 0.403564 O\n0.732936 0.273669 0.508996 O\n0.918357 0.048850 0.606218 O\n0.920163 0.540367 0.598037 O\n0.515624 0.937916 0.399405 O\n0.758067 0.735328 0.508996 O\n0.082801 0.464026 0.403564 O\n0.475425 0.057368 0.606218 O\n0.240422 0.266725 0.493075 O\n0.873723 0.132891 0.790981 O\n0.481801 0.557669 0.598037 O\n0.084971 0.961488 0.399405 O\n0.266502 0.726351 0.493075 O\n0.649047 0.318404 0.693737 O\n0.866684 0.640474 0.806920 O\n0.335296 0.158090 0.790981 O\n0.657217 0.875333 0.693737 O\n0.140457 0.320321 0.701948 O\n0.561484 0.484919 0.900625 O\n0.157594 0.881628 0.701948 O\n0.326396 0.666447 0.806920 O\n0.064032 0.482764 0.896410 O\n0.732580 0.756040 0.990460 O\n0.537890 0.915706 0.900625 O\n0.276959 0.734420 0.990460 O\n0.039558 0.913647 0.896410 O\n",
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"formula_full": "Li9 Mn21 O40",
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"formula_anonymous": "A9B21C40",
"energy": -550.59903451,
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"updated_at": "2021-11-28T01:34:42.164000Z",
"spacegroup": 22
},
{
"id": "mp-26394",
"created_at": "2022-09-04T14:40:41.744652Z",
"structure_string": "Mn16 P12 O48\n1.0\n6.319502 0.000000 0.000000\n0.000000 9.998644 0.000000\n0.000000 0.000000 15.219651\nMn P O\n16 12 48\ndirect\n0.855087 0.566152 0.381658 Mn\n0.855087 0.566152 0.118342 Mn\n0.833905 0.159917 0.397015 Mn\n0.833905 0.159917 0.102985 Mn\n0.666095 0.659917 0.897015 Mn\n0.666095 0.659917 0.602985 Mn\n0.644913 0.066152 0.881658 Mn\n0.644913 0.066152 0.618342 Mn\n0.355087 0.933848 0.381658 Mn\n0.355087 0.933848 0.118342 Mn\n0.333905 0.340083 0.397015 Mn\n0.333905 0.340083 0.102985 Mn\n0.166095 0.840083 0.897015 Mn\n0.166095 0.840083 0.602985 Mn\n0.144913 0.433848 0.881658 Mn\n0.144913 0.433848 0.618342 Mn\n0.012381 0.402615 0.250000 P\n0.147764 0.135014 0.567196 P\n0.147764 0.135014 0.932804 P\n0.352236 0.635014 0.067196 P\n0.352236 0.635014 0.432804 P\n0.487619 0.902615 0.750000 P\n0.512381 0.097385 0.250000 P\n0.647764 0.364986 0.567196 P\n0.647764 0.364986 0.932804 P\n0.852236 0.864986 0.067196 P\n0.852236 0.864986 0.432804 P\n0.987619 0.597385 0.750000 P\n0.895523 0.789206 0.521133 O\n0.895523 0.789206 0.978867 O\n0.909593 0.354000 0.162351 O\n0.836308 0.467274 0.940179 O\n0.836308 0.467274 0.559821 O\n0.803497 0.759343 0.362918 O\n0.803497 0.759343 0.137082 O\n0.748487 0.627214 0.750000 O\n0.751513 0.127214 0.250000 O\n0.696503 0.259343 0.862918 O\n0.696503 0.259343 0.637082 O\n0.663692 0.967274 0.440179 O\n0.961463 0.040191 0.906788 O\n0.961463 0.040191 0.593212 O\n0.960695 0.555388 0.250000 O\n0.909593 0.354000 0.337649 O\n0.038537 0.959809 0.093212 O\n0.038537 0.959809 0.406788 O\n0.039305 0.444612 0.750000 O\n0.090407 0.646000 0.662351 O\n0.090407 0.646000 0.837649 O\n0.104477 0.210794 0.021133 O\n0.104477 0.210794 0.478867 O\n0.163692 0.532726 0.059821 O\n0.163692 0.532726 0.440179 O\n0.196503 0.240657 0.637082 O\n0.196503 0.240657 0.862918 O\n0.251513 0.372786 0.250000 O\n0.248487 0.872786 0.750000 O\n0.663692 0.967274 0.059821 O\n0.303497 0.740657 0.362918 O\n0.336308 0.032726 0.559821 O\n0.336308 0.032726 0.940179 O\n0.395523 0.710794 0.521133 O\n0.395523 0.710794 0.978867 O\n0.409593 0.146000 0.162351 O\n0.409593 0.146000 0.337649 O\n0.460695 0.944612 0.250000 O\n0.461463 0.459809 0.593212 O\n0.461463 0.459809 0.906788 O\n0.538537 0.540191 0.093212 O\n0.538537 0.540191 0.406788 O\n0.539305 0.055388 0.750000 O\n0.590407 0.854000 0.662351 O\n0.590407 0.854000 0.837649 O\n0.604477 0.289206 0.021133 O\n0.604477 0.289206 0.478867 O\n0.303497 0.740657 0.137082 O\n",
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"formula_full": "Mn16 P12 O48",
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{
"id": "mp-1216410",
"created_at": "2022-09-04T14:44:11.580327Z",
"structure_string": "Y4 Fe34 C2\n1.0\n4.283398 -7.450287 0.000000\n4.283398 7.450287 0.000000\n0.000000 0.000000 8.253800\nY Fe C\n4 34 2\ndirect\n0.330803 0.669197 0.500000 Y\n0.666721 0.333279 0.000000 Y\n0.004385 0.995615 0.500000 Y\n0.999273 0.000727 0.000000 Y\n0.949165 0.327631 0.500000 Fe\n0.376413 0.047629 0.500000 Fe\n0.671838 0.620573 0.500000 Fe\n0.952371 0.623587 0.500000 Fe\n0.379427 0.328162 0.500000 Fe\n0.672369 0.050835 0.500000 Fe\n0.043040 0.671570 0.000000 Fe\n0.625483 0.954402 0.000000 Fe\n0.327868 0.371541 0.000000 Fe\n0.045598 0.374517 0.000000 Fe\n0.628459 0.672132 0.000000 Fe\n0.328430 0.956960 0.000000 Fe\n0.665479 0.833093 0.267727 Fe\n0.166907 0.334521 0.267727 Fe\n0.166006 0.833994 0.269806 Fe\n0.334564 0.166273 0.229576 Fe\n0.833727 0.665436 0.229576 Fe\n0.832080 0.167920 0.227678 Fe\n0.334564 0.166273 0.770424 Fe\n0.833727 0.665436 0.770424 Fe\n0.832080 0.167920 0.772322 Fe\n0.665479 0.833093 0.732273 Fe\n0.166907 0.334521 0.732273 Fe\n0.166006 0.833994 0.730194 Fe\n0.332668 0.667332 0.856119 Fe\n0.666896 0.333104 0.644661 Fe\n0.666896 0.333104 0.355339 Fe\n0.332668 0.667332 0.143881 Fe\n0.998071 0.499576 0.247940 Fe\n0.500424 0.001929 0.247940 Fe\n0.501811 0.498189 0.246688 Fe\n0.998071 0.499576 0.752060 Fe\n0.500424 0.001929 0.752060 Fe\n0.501811 0.498189 0.753312 Fe\n0.669966 0.835212 0.500000 C\n0.164788 0.330034 0.500000 C\n",
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],
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{
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"structure_string": "Sr3 Mn15 S18 O72\n1.0\n7.418065 -12.848466 0.000000\n7.418065 12.848466 0.000000\n0.000000 0.000000 7.596540\nSr Mn S O\n3 15 18 72\ndirect\n0.666667 0.333333 0.001028 Sr\n0.333333 0.666667 0.998972 Sr\n0.000000 0.000000 0.500000 Sr\n0.001616 0.346939 0.964903 Mn\n0.654677 0.001616 0.035097 Mn\n0.323144 0.004964 0.545559 Mn\n0.666667 0.333333 0.501639 Mn\n0.346939 0.345323 0.035097 Mn\n0.653061 0.654677 0.964903 Mn\n0.998384 0.653061 0.035097 Mn\n0.995036 0.318180 0.545559 Mn\n0.333333 0.666667 0.498361 Mn\n0.004964 0.681820 0.454441 Mn\n0.676856 0.995036 0.454441 Mn\n0.000000 0.000000 0.000000 Mn\n0.681820 0.676856 0.545559 Mn\n0.318180 0.323144 0.454441 Mn\n0.345323 0.998384 0.964903 Mn\n0.773973 0.902331 0.757044 S\n0.440913 0.236215 0.744302 S\n0.569911 0.460847 0.259169 S\n0.430089 0.539153 0.740831 S\n0.204698 0.440913 0.255698 S\n0.559087 0.763785 0.255698 S\n0.763785 0.204698 0.744302 S\n0.460847 0.890936 0.740831 S\n0.890936 0.430089 0.259169 S\n0.109064 0.569911 0.740831 S\n0.871642 0.773973 0.242956 S\n0.097669 0.871642 0.757044 S\n0.902331 0.128358 0.242956 S\n0.226027 0.097669 0.242956 S\n0.128358 0.226027 0.757044 S\n0.236215 0.795302 0.255698 S\n0.795302 0.559087 0.744302 S\n0.539153 0.109064 0.259169 S\n0.424498 0.968946 0.744794 O\n0.244789 0.366041 0.239343 O\n0.410295 0.277531 0.594952 O\n0.495228 0.110248 0.082457 O\n0.255312 0.044419 0.111495 O\n0.867236 0.589705 0.594952 O\n0.415947 0.630705 0.709996 O\n0.252611 0.705073 0.286134 O\n0.845580 0.556648 0.912744 O\n0.919344 0.039301 0.205452 O\n0.083911 0.621800 0.600876 O\n0.154420 0.443352 0.087256 O\n0.747389 0.294927 0.713866 O\n0.080656 0.960699 0.794548 O\n0.210893 0.255312 0.888505 O\n0.944022 0.166681 0.423549 O\n0.889752 0.384980 0.082457 O\n0.089574 0.302069 0.758811 O\n0.575502 0.031054 0.255206 O\n0.277531 0.867236 0.405048 O\n0.378200 0.462111 0.600876 O\n0.615020 0.504772 0.082457 O\n0.916089 0.378200 0.399124 O\n0.630705 0.214758 0.290004 O\n0.547538 0.252611 0.713866 O\n0.039301 0.119957 0.794548 O\n0.222660 0.055978 0.423549 O\n0.132764 0.410295 0.405048 O\n0.878748 0.244789 0.760657 O\n0.443352 0.288932 0.912744 O\n0.697931 0.787505 0.758811 O\n0.537889 0.916089 0.600876 O\n0.785242 0.415947 0.290004 O\n0.633959 0.878748 0.239343 O\n0.294927 0.547538 0.286134 O\n0.556648 0.711068 0.087256 O\n0.705073 0.452462 0.713866 O\n0.366041 0.121252 0.760657 O\n0.960699 0.880043 0.205452 O\n0.452462 0.747389 0.286134 O\n0.584053 0.369295 0.290004 O\n0.110248 0.615020 0.917543 O\n0.880043 0.919344 0.794548 O\n0.722469 0.132764 0.594952 O\n0.302069 0.212495 0.241189 O\n0.711068 0.154420 0.912744 O\n0.589705 0.722469 0.405048 O\n0.031054 0.455552 0.744794 O\n0.968946 0.544448 0.255206 O\n0.955581 0.210893 0.111495 O\n0.288932 0.845580 0.087256 O\n0.455552 0.424498 0.255206 O\n0.504772 0.889752 0.917543 O\n0.755211 0.633959 0.760657 O\n0.621800 0.537889 0.399124 O\n0.044419 0.789107 0.888505 O\n0.369295 0.785242 0.709996 O\n0.787505 0.089574 0.241189 O\n0.544448 0.575502 0.744794 O\n0.744688 0.955581 0.888505 O\n0.789107 0.744688 0.111495 O\n0.121252 0.755211 0.239343 O\n0.462111 0.083911 0.399124 O\n0.119957 0.080656 0.205452 O\n0.212495 0.910426 0.758811 O\n0.055978 0.833319 0.576451 O\n0.384980 0.495228 0.917543 O\n0.910426 0.697931 0.241189 O\n0.214758 0.584053 0.709996 O\n0.833319 0.777340 0.423549 O\n0.777340 0.944022 0.576451 O\n0.166681 0.222660 0.576451 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Sr",
"Mn",
"S",
"O"
],
"chemical_system": "Mn-O-S-Sr",
"density": 3.2292589590860685,
"density_atomic": 0.0745823420011486,
"volume": 1448.0639398309152,
"volume_molar": 8.074485995501798,
"formula_full": "Sr3 Mn15 S18 O72",
"formula_reduced": "SrMn5(SO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -805.76292257,
"energy_per_atom": -7.460767801574074,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -731.27892257,
"band_gap": 4.639,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.4326879,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.919000Z",
"spacegroup": 147
},
{
"id": "mp-558292",
"created_at": "2022-09-04T14:43:38.822429Z",
"structure_string": "Mn15 Pb3 S18 O72\n1.0\n7.430430 -12.869882 0.000000\n7.430430 12.869882 0.000000\n0.000000 0.000000 7.612162\nMn Pb S O\n15 3 18 72\ndirect\n0.348013 0.345265 0.034462 Mn\n0.651987 0.654735 0.965538 Mn\n0.678221 0.996793 0.453109 Mn\n0.002748 0.348013 0.965538 Mn\n0.003207 0.681428 0.453109 Mn\n0.997252 0.651987 0.034462 Mn\n0.318572 0.321779 0.453109 Mn\n0.000000 0.000000 0.000000 Mn\n0.345265 0.997252 0.965538 Mn\n0.654735 0.002748 0.034462 Mn\n0.333333 0.666667 0.498441 Mn\n0.666667 0.333333 0.501559 Mn\n0.996793 0.318572 0.546891 Mn\n0.681428 0.678221 0.546891 Mn\n0.321779 0.003207 0.546891 Mn\n0.333333 0.666667 0.001589 Pb\n0.666667 0.333333 0.998411 Pb\n0.000000 0.000000 0.500000 Pb\n0.226727 0.096985 0.243133 S\n0.773273 0.903015 0.756867 S\n0.234579 0.794193 0.256866 S\n0.765421 0.205807 0.743134 S\n0.205807 0.440386 0.256866 S\n0.462057 0.892365 0.739680 S\n0.107635 0.569692 0.739680 S\n0.903015 0.129742 0.243133 S\n0.569692 0.462057 0.260320 S\n0.129742 0.226727 0.756867 S\n0.430308 0.537943 0.739680 S\n0.440386 0.234579 0.743134 S\n0.537943 0.107635 0.260320 S\n0.559614 0.765421 0.256866 S\n0.870258 0.773273 0.243133 S\n0.794193 0.559614 0.743134 S\n0.096985 0.870258 0.756867 S\n0.892365 0.430308 0.260320 S\n0.786741 0.744153 0.114270 O\n0.590545 0.725906 0.407928 O\n0.454968 0.423385 0.256204 O\n0.833234 0.776281 0.424506 O\n0.135361 0.409455 0.407928 O\n0.957412 0.213259 0.114270 O\n0.958962 0.879205 0.203616 O\n0.879205 0.920243 0.796384 O\n0.620407 0.540000 0.398844 O\n0.845638 0.556817 0.909328 O\n0.725906 0.135361 0.592072 O\n0.880030 0.245990 0.762272 O\n0.080407 0.620407 0.601156 O\n0.556817 0.711179 0.090672 O\n0.540000 0.919593 0.601156 O\n0.634040 0.880030 0.237728 O\n0.494368 0.108085 0.083541 O\n0.585694 0.371919 0.293390 O\n0.613717 0.505632 0.083541 O\n0.409455 0.274094 0.592072 O\n0.042588 0.786741 0.885730 O\n0.154362 0.443183 0.090672 O\n0.919593 0.379593 0.398844 O\n0.505632 0.891915 0.916459 O\n0.365960 0.119970 0.762272 O\n0.423385 0.968417 0.743796 O\n0.211677 0.909223 0.760870 O\n0.213775 0.585694 0.706610 O\n0.166766 0.223719 0.575494 O\n0.749130 0.296221 0.712232 O\n0.288821 0.845638 0.090672 O\n0.703779 0.452909 0.712232 O\n0.371919 0.786225 0.706610 O\n0.754010 0.634040 0.762272 O\n0.250870 0.703779 0.287768 O\n0.379593 0.460000 0.601156 O\n0.274094 0.864639 0.407928 O\n0.711179 0.154362 0.909328 O\n0.414306 0.628081 0.706610 O\n0.460000 0.080407 0.398844 O\n0.891915 0.386283 0.083541 O\n0.909223 0.697546 0.239130 O\n0.120795 0.079757 0.203616 O\n0.943046 0.166766 0.424506 O\n0.119970 0.754010 0.237728 O\n0.108085 0.613717 0.916459 O\n0.744153 0.957412 0.885730 O\n0.386283 0.494368 0.916459 O\n0.697546 0.788323 0.760870 O\n0.788323 0.090777 0.239130 O\n0.245990 0.365960 0.237728 O\n0.628081 0.213775 0.293390 O\n0.786225 0.414306 0.293390 O\n0.576615 0.031583 0.256204 O\n0.296221 0.547091 0.287768 O\n0.223719 0.056954 0.424506 O\n0.255847 0.042588 0.114270 O\n0.547091 0.250870 0.712232 O\n0.545032 0.576615 0.743796 O\n0.079757 0.958962 0.796384 O\n0.302454 0.211677 0.239130 O\n0.031583 0.454968 0.743796 O\n0.452909 0.749130 0.287768 O\n0.041038 0.120795 0.796384 O\n0.920243 0.041038 0.203616 O\n0.213259 0.255847 0.885730 O\n0.968417 0.545032 0.256204 O\n0.443183 0.288821 0.909328 O\n0.864639 0.590545 0.592072 O\n0.090777 0.302454 0.760870 O\n0.056954 0.833234 0.575494 O\n0.776281 0.943046 0.575494 O\n",
"nsites": 108,
"nelements": 4,
"elements": [
"Mn",
"Pb",
"S",
"O"
],
"chemical_system": "Mn-O-Pb-S",
"density": 3.621083951047844,
"density_atomic": 0.07418177578613838,
"volume": 1455.8831849935425,
"volume_molar": 8.118086546433549,
"formula_full": "Mn15 Pb3 S18 O72",
"formula_reduced": "Mn5Pb(SO4)6",
"formula_anonymous": "AB5C6D24",
"energy": -798.04350288,
"energy_per_atom": -7.389291693333333,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -723.55950288,
"band_gap": 4.0662,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 75.4013317,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.178000Z",
"spacegroup": 147
}
]
}