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{
"id": "mp-1201707",
"created_at": "2022-09-04T14:47:27.652521Z",
"structure_string": "Fe12 P12 H48 C8 N8 O52 F8\n1.0\n10.459813 0.000000 0.000000\n0.000000 8.956022 0.000000\n0.000000 7.902702 17.210541\nFe P H C N O F\n12 12 48 8 8 52 8\ndirect\n0.684062 0.429043 0.800829 Fe\n0.815938 0.429043 0.300829 Fe\n0.315938 0.570957 0.199171 Fe\n0.184062 0.570957 0.699171 Fe\n0.846962 0.802254 0.768666 Fe\n0.653038 0.802254 0.268666 Fe\n0.153038 0.197746 0.231334 Fe\n0.346962 0.197746 0.731334 Fe\n0.652087 0.493083 0.596691 Fe\n0.847913 0.493083 0.096691 Fe\n0.347913 0.506917 0.403309 Fe\n0.152087 0.506917 0.903309 Fe\n0.658927 0.134590 0.742552 P\n0.841073 0.134590 0.242552 P\n0.341073 0.865410 0.257448 P\n0.158927 0.865410 0.757448 P\n0.881960 0.625129 0.660780 P\n0.618040 0.625129 0.160780 P\n0.118040 0.374871 0.339220 P\n0.381960 0.374871 0.839220 P\n0.867186 0.466456 0.930045 P\n0.632814 0.466456 0.430045 P\n0.132814 0.533544 0.069955 P\n0.367186 0.533544 0.569955 P\n0.564477 0.097256 0.048025 H\n0.935523 0.097256 0.548025 H\n0.435523 0.902744 0.951975 H\n0.064477 0.902744 0.451975 H\n0.611412 0.284482 0.986598 H\n0.888588 0.284482 0.486598 H\n0.388588 0.715518 0.013402 H\n0.111412 0.715518 0.513402 H\n0.680400 0.196535 0.073418 H\n0.819600 0.196535 0.573418 H\n0.319600 0.803465 0.926582 H\n0.180400 0.803465 0.426582 H\n0.378530 0.821064 0.676470 H\n0.121470 0.821064 0.176470 H\n0.621470 0.178936 0.323530 H\n0.878530 0.178936 0.823530 H\n0.517636 0.720578 0.695080 H\n0.982364 0.720578 0.195080 H\n0.482364 0.279422 0.304920 H\n0.017636 0.279422 0.804920 H\n0.496953 0.882668 0.717458 H\n0.003047 0.882668 0.217458 H\n0.503047 0.117332 0.282542 H\n0.996953 0.117332 0.782542 H\n0.465505 0.607023 0.919843 H\n0.034495 0.607023 0.419843 H\n0.534495 0.392977 0.080157 H\n0.965505 0.392977 0.580157 H\n0.521997 0.809783 0.861106 H\n0.978003 0.809783 0.361106 H\n0.478003 0.190217 0.138894 H\n0.021997 0.190217 0.638894 H\n0.590952 0.695768 0.955006 H\n0.909048 0.695768 0.455006 H\n0.409048 0.304232 0.044994 H\n0.090952 0.304232 0.544994 H\n0.469980 0.063012 0.578396 H\n0.030020 0.063012 0.078396 H\n0.530020 0.936988 0.421604 H\n0.969980 0.936988 0.921604 H\n0.626431 0.978635 0.606884 H\n0.873569 0.978635 0.106884 H\n0.373569 0.021365 0.393116 H\n0.126431 0.021365 0.893116 H\n0.521387 0.888870 0.560947 H\n0.978613 0.888870 0.060947 H\n0.478613 0.111130 0.439053 H\n0.021387 0.111130 0.939053 H\n0.503384 0.720138 0.920472 C\n0.996616 0.720138 0.420472 C\n0.496616 0.279862 0.079528 C\n0.003384 0.279862 0.579528 C\n0.526788 0.950252 0.600022 C\n0.973212 0.950252 0.100022 C\n0.473212 0.049748 0.399978 C\n0.026788 0.049748 0.899978 C\n0.594574 0.209735 0.044622 N\n0.905426 0.209735 0.544622 N\n0.405426 0.790265 0.955378 N\n0.094574 0.790265 0.455378 N\n0.476860 0.835726 0.677141 N\n0.023140 0.835726 0.177141 N\n0.523140 0.164274 0.322859 N\n0.976860 0.164274 0.822859 N\n0.688371 0.200543 0.804819 O\n0.811629 0.200543 0.304819 O\n0.311629 0.799457 0.195181 O\n0.188371 0.799457 0.695181 O\n0.864741 0.789230 0.669868 O\n0.635259 0.789230 0.169868 O\n0.135259 0.210770 0.330132 O\n0.364741 0.210770 0.830132 O\n0.844098 0.478313 0.736832 O\n0.655902 0.478313 0.236832 O\n0.155902 0.521687 0.263168 O\n0.344098 0.521687 0.763168 O\n0.800314 0.462913 0.003407 O\n0.699686 0.462913 0.503407 O\n0.199686 0.537087 0.996593 O\n0.300314 0.537087 0.496593 O\n0.000423 0.382186 0.950639 O\n0.499577 0.382186 0.450639 O\n0.999577 0.617814 0.049361 O\n0.500423 0.617814 0.549361 O\n0.796860 0.631684 0.591928 O\n0.703140 0.631684 0.091928 O\n0.203140 0.368316 0.408072 O\n0.296860 0.368316 0.908072 O\n0.693481 0.263493 0.659591 O\n0.806519 0.263493 0.159591 O\n0.306519 0.736507 0.340409 O\n0.193481 0.736507 0.840409 O\n0.781243 0.369707 0.897410 O\n0.718757 0.369707 0.397410 O\n0.218757 0.630293 0.102590 O\n0.281243 0.630293 0.602590 O\n0.891748 0.646974 0.871048 O\n0.608252 0.646974 0.371048 O\n0.108252 0.353026 0.128952 O\n0.391748 0.353026 0.628952 O\n0.517419 0.080026 0.745364 O\n0.982581 0.080026 0.245364 O\n0.482581 0.919974 0.254636 O\n0.017419 0.919974 0.754636 O\n0.021947 0.607288 0.639660 O\n0.478053 0.607288 0.139660 O\n0.978053 0.392712 0.360340 O\n0.521947 0.392712 0.860340 O\n0.746791 0.985165 0.760067 O\n0.753209 0.985165 0.260067 O\n0.253209 0.014835 0.239933 O\n0.246791 0.014835 0.739933 O\n0.643472 0.981834 0.973439 O\n0.856528 0.981834 0.473439 O\n0.356528 0.018166 0.026561 O\n0.143472 0.018166 0.526561 O\n0.682320 0.667954 0.783640 F\n0.817680 0.667954 0.283640 F\n0.317680 0.332046 0.216360 F\n0.182320 0.332046 0.716360 F\n0.591503 0.509756 0.697173 F\n0.908497 0.509756 0.197173 F\n0.408497 0.490244 0.302827 F\n0.091503 0.490244 0.802827 F\n",
"nsites": 148,
"nelements": 7,
"elements": [
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"P",
"H",
"C",
"N",
"O",
"F"
],
"chemical_system": "C-F-Fe-H-N-O-P",
"density": 2.3506529618692156,
"density_atomic": 0.09179692237793387,
"volume": 1612.2544870368793,
"volume_molar": 6.560286122890325,
"formula_full": "Fe12 P12 H48 C8 N8 O52 F8",
"formula_reduced": "Fe3P3H12C2N2O13F2",
"formula_anonymous": "A2B2C2D3E3F12G13",
"energy": -938.6018082,
"energy_per_atom": -6.34190410945946,
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"energy_uncorrected": -869.2218082,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.223000Z",
"spacegroup": 14
},
{
"id": "mp-667397",
"created_at": "2022-09-04T14:48:12.523140Z",
"structure_string": "P4 Ru16 C60 O56 F12\n1.0\n10.024298 0.000000 0.000000\n-3.640026 16.204213 0.000000\n-3.131498 -6.315368 15.367241\nP Ru C O F\n4 16 60 56 12\ndirect\n0.219230 0.539844 0.741918 P\n0.780770 0.460156 0.258082 P\n0.196584 0.950844 0.205538 P\n0.803416 0.049156 0.794462 P\n0.180553 0.582230 0.884622 Ru\n0.896958 0.606327 0.362821 Ru\n0.819447 0.417770 0.115378 Ru\n0.393622 0.013010 0.162395 Ru\n0.226429 0.401461 0.810685 Ru\n0.943615 0.955674 0.736446 Ru\n0.056385 0.044326 0.263554 Ru\n0.773571 0.598539 0.189315 Ru\n0.374664 0.126034 0.330805 Ru\n0.399394 0.945101 0.297888 Ru\n0.606378 0.986990 0.837605 Ru\n0.404273 0.476609 0.717091 Ru\n0.600606 0.054899 0.702112 Ru\n0.625336 0.873966 0.669195 Ru\n0.103042 0.393673 0.637179 Ru\n0.595727 0.523391 0.282909 Ru\n0.401376 0.830791 0.230027 C\n0.372476 0.083975 0.426787 C\n0.586367 0.095916 0.906769 C\n0.205423 0.632987 0.701196 C\n0.377297 0.165893 0.230942 C\n0.092630 0.609733 0.392114 C\n0.005011 0.147842 0.329604 C\n0.807220 0.602214 0.082007 C\n0.331456 0.898497 0.377183 C\n0.413633 0.904084 0.093231 C\n0.901539 0.729371 0.421785 C\n0.673201 0.770080 0.608000 C\n0.063002 0.998810 0.357440 C\n0.593415 0.071684 0.180748 C\n0.465908 0.371340 0.670676 C\n0.930530 0.160041 0.877832 C\n0.406585 0.928316 0.819252 C\n0.598624 0.169209 0.769973 C\n0.387863 0.630441 0.935543 C\n0.422639 0.434039 0.208399 C\n0.069470 0.839959 0.122168 C\n0.566993 0.483995 0.372672 C\n0.977386 0.521941 0.825911 C\n0.575978 0.176560 0.376780 C\n0.794577 0.367013 0.298804 C\n0.627524 0.916025 0.573213 C\n0.872452 0.579422 0.460719 C\n0.696030 0.969008 0.938004 C\n0.061617 0.088690 0.169716 C\n0.249953 0.286327 0.765454 C\n0.622703 0.834107 0.769058 C\n0.433007 0.516005 0.627328 C\n0.018211 0.345593 0.747816 C\n0.750047 0.713673 0.234546 C\n0.326799 0.229920 0.392000 C\n0.424022 0.823440 0.623220 C\n0.994989 0.852158 0.670396 C\n0.938383 0.911310 0.830284 C\n0.844559 0.303392 0.105196 C\n0.303970 0.030992 0.061996 C\n0.842183 0.416985 0.002959 C\n0.155441 0.696608 0.894804 C\n0.435372 0.450104 0.860662 C\n0.868911 0.962544 0.201766 C\n0.564628 0.549896 0.139338 C\n0.394534 0.014999 0.653086 C\n0.022614 0.478059 0.174089 C\n0.907370 0.390267 0.607886 C\n0.612137 0.369559 0.064457 C\n0.534092 0.628660 0.329324 C\n0.668544 0.101503 0.622817 C\n0.605466 0.985001 0.346914 C\n0.981789 0.654407 0.252184 C\n0.157817 0.583015 0.997041 C\n0.127548 0.420578 0.539281 C\n0.131089 0.037456 0.798234 C\n0.577361 0.565961 0.791601 C\n0.192780 0.397786 0.917993 C\n0.936998 0.001190 0.642560 C\n0.098461 0.270629 0.578215 C\n0.972754 0.208794 0.366804 O\n0.098965 0.198079 0.542796 O\n0.865420 0.565985 0.523197 O\n0.143191 0.585064 0.063763 O\n0.737712 0.784560 0.260956 O\n0.057104 0.969088 0.410050 O\n0.315358 0.380220 0.166356 O\n0.262288 0.215440 0.739044 O\n0.096994 0.696944 0.260378 O\n0.500549 0.308468 0.641432 O\n0.210774 0.612300 0.413278 O\n0.596255 0.240559 0.808657 O\n0.696947 0.209429 0.408982 O\n0.499451 0.691532 0.358568 O\n0.857138 0.490707 0.791630 O\n0.027246 0.791206 0.633196 O\n0.243898 0.086390 0.834744 O\n0.618371 0.781355 0.801338 O\n0.756102 0.913610 0.165256 O\n0.508370 0.662348 0.968682 O\n0.171436 0.389212 0.980263 O\n0.943080 0.886650 0.886829 O\n0.142862 0.509293 0.208370 O\n0.253550 0.037519 0.997657 O\n0.307893 0.295100 0.432983 O\n0.861811 0.235748 0.100872 O\n0.403745 0.759441 0.191343 O\n0.856809 0.414936 0.936237 O\n0.828564 0.610788 0.019737 O\n0.903006 0.303056 0.739622 O\n0.454220 0.537416 0.092162 O\n0.138189 0.764252 0.899128 O\n0.901035 0.801921 0.457204 O\n0.429455 0.840228 0.046571 O\n0.712559 0.104441 0.189055 O\n0.789226 0.387700 0.586722 O\n0.293656 0.868548 0.425345 O\n0.375504 0.084928 0.496379 O\n0.134580 0.434015 0.476803 O\n0.381629 0.218645 0.198662 O\n0.545780 0.462584 0.907838 O\n0.303053 0.790571 0.591018 O\n0.570545 0.159772 0.953429 O\n0.706344 0.131452 0.574655 O\n0.942896 0.030912 0.589950 O\n0.746450 0.962481 0.002343 O\n0.271598 0.993823 0.627076 O\n0.491630 0.337652 0.031318 O\n0.684642 0.619780 0.833644 O\n0.624496 0.915072 0.503621 O\n0.541162 0.455615 0.424215 O\n0.728402 0.006177 0.372924 O\n0.056920 0.113350 0.113171 O\n0.692107 0.704900 0.567017 O\n0.287441 0.895559 0.810945 O\n0.458838 0.544385 0.575785 O\n0.137826 0.779614 0.088493 F\n0.690921 0.288381 0.246027 F\n0.988783 0.850191 0.053696 F\n0.011217 0.149809 0.946304 F\n0.976359 0.800734 0.158859 F\n0.862174 0.220386 0.911507 F\n0.023641 0.199266 0.841141 F\n0.781206 0.385119 0.381194 F\n0.077339 0.649351 0.700975 F\n0.218794 0.614881 0.618806 F\n0.309079 0.711619 0.753973 F\n0.922661 0.350649 0.299025 F\n",
"nsites": 148,
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"elements": [
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"C",
"O",
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],
"chemical_system": "C-F-O-P-Ru",
"density": 2.3852485558402585,
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"volume": 2496.1910071624247,
"volume_molar": 10.15703622228263,
"formula_full": "P4 Ru16 C60 O56 F12",
"formula_reduced": "PRu4C15O14F3",
"formula_anonymous": "AB3C4D14E15",
"energy": -1178.32186653,
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"band_gap": 2.823,
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"updated_at": "2021-11-28T01:38:28.307000Z",
"spacegroup": 2
},
{
"id": "mp-740758",
"created_at": "2022-09-04T14:48:01.619959Z",
"structure_string": "H8 Os16 Pt4 C60 O60\n1.0\n8.975831 0.000000 0.000000\n0.000000 13.465683 0.000000\n0.000000 0.311284 20.511188\nH Os Pt C O\n8 16 4 60 60\ndirect\n0.664183 0.149937 0.187328 H\n0.164183 0.850063 0.312672 H\n0.335817 0.850063 0.812672 H\n0.835817 0.149937 0.687328 H\n0.737076 0.330859 0.198775 H\n0.237076 0.669141 0.301225 H\n0.262924 0.669141 0.801225 H\n0.762924 0.330859 0.698775 H\n0.498939 0.157220 0.132765 Os\n0.998939 0.842780 0.367235 Os\n0.501061 0.842780 0.867235 Os\n0.001061 0.157220 0.632765 Os\n0.600487 0.365297 0.133985 Os\n0.100487 0.634703 0.366015 Os\n0.399513 0.634703 0.866015 Os\n0.899513 0.365297 0.633985 Os\n0.655517 0.238759 0.253022 Os\n0.155517 0.761241 0.246978 Os\n0.344483 0.761241 0.746978 Os\n0.844483 0.238759 0.753022 Os\n0.736090 0.220337 0.041890 Os\n0.236090 0.779663 0.458110 Os\n0.263910 0.779663 0.958110 Os\n0.763910 0.220337 0.541890 Os\n0.372205 0.299090 0.218836 Pt\n0.872205 0.700910 0.281164 Pt\n0.627795 0.700910 0.781164 Pt\n0.127795 0.299090 0.718836 Pt\n0.306284 0.302127 0.307301 C\n0.806284 0.697873 0.192699 C\n0.693716 0.697873 0.692699 C\n0.193716 0.302127 0.807301 C\n0.197387 0.337048 0.170845 C\n0.697387 0.662952 0.329155 C\n0.802613 0.662952 0.829155 C\n0.302613 0.337048 0.670845 C\n0.358749 0.094785 0.191199 C\n0.858749 0.905215 0.308801 C\n0.641251 0.905215 0.808801 C\n0.141251 0.094785 0.691199 C\n0.353805 0.177200 0.065814 C\n0.853805 0.822800 0.434186 C\n0.646195 0.822800 0.934186 C\n0.146195 0.177200 0.565814 C\n0.559536 0.032385 0.100116 C\n0.059536 0.967615 0.399884 C\n0.440464 0.967615 0.899884 C\n0.940464 0.032385 0.600116 C\n0.538545 0.467195 0.192043 C\n0.038545 0.532805 0.307957 C\n0.461455 0.532805 0.807957 C\n0.961455 0.467195 0.692043 C\n0.461406 0.411817 0.070935 C\n0.961406 0.588183 0.429065 C\n0.538594 0.588183 0.929065 C\n0.038594 0.411817 0.570935 C\n0.764051 0.440048 0.099185 C\n0.264051 0.559952 0.400815 C\n0.235949 0.559952 0.900815 C\n0.735949 0.440048 0.599185 C\n0.853975 0.192845 0.271759 C\n0.353975 0.807155 0.228241 C\n0.146025 0.807155 0.728241 C\n0.646025 0.192845 0.771759 C\n0.671982 0.341523 0.315656 C\n0.171982 0.658477 0.184344 C\n0.328018 0.658477 0.684344 C\n0.828018 0.341523 0.815656 C\n0.563598 0.148862 0.313781 C\n0.063598 0.851138 0.186219 C\n0.436402 0.851138 0.686219 C\n0.936402 0.148862 0.813781 C\n0.872892 0.171637 0.108566 C\n0.372892 0.828363 0.391434 C\n0.127108 0.828363 0.891434 C\n0.627108 0.171637 0.608566 C\n0.589568 0.270698 0.979392 C\n0.089568 0.729302 0.520608 C\n0.410432 0.729302 0.020608 C\n0.910432 0.270698 0.479392 C\n0.893684 0.295727 0.002323 C\n0.393684 0.704273 0.497677 C\n0.106316 0.704273 0.997677 C\n0.606316 0.295727 0.502323 C\n0.766942 0.104023 0.992049 C\n0.266942 0.895977 0.507951 C\n0.233058 0.895977 0.007951 C\n0.733058 0.104023 0.492049 C\n0.262834 0.301065 0.360421 O\n0.762834 0.698935 0.139579 O\n0.737166 0.698935 0.639579 O\n0.237166 0.301065 0.860421 O\n0.091228 0.358598 0.142107 O\n0.591228 0.641402 0.357893 O\n0.908772 0.641402 0.857893 O\n0.408772 0.358598 0.642107 O\n0.276566 0.045598 0.221604 O\n0.776566 0.954402 0.278396 O\n0.723434 0.954402 0.778396 O\n0.223434 0.045598 0.721604 O\n0.263399 0.192866 0.026181 O\n0.763399 0.807134 0.473819 O\n0.736601 0.807134 0.973819 O\n0.236601 0.192866 0.526181 O\n0.590545 0.953136 0.082165 O\n0.090545 0.046864 0.417835 O\n0.409455 0.046864 0.917835 O\n0.909455 0.953136 0.582165 O\n0.514059 0.537004 0.223447 O\n0.014059 0.462996 0.276553 O\n0.485941 0.462996 0.776553 O\n0.985941 0.537004 0.723447 O\n0.369031 0.442571 0.036304 O\n0.869031 0.557429 0.463696 O\n0.630969 0.557429 0.963696 O\n0.130969 0.442571 0.536304 O\n0.862010 0.490734 0.082538 O\n0.362010 0.509266 0.417462 O\n0.137990 0.509266 0.917462 O\n0.637990 0.490734 0.582538 O\n0.970666 0.164942 0.288804 O\n0.470666 0.835058 0.211196 O\n0.029334 0.835058 0.711196 O\n0.529334 0.164942 0.788804 O\n0.688346 0.406141 0.351653 O\n0.188346 0.593859 0.148347 O\n0.311654 0.593859 0.648347 O\n0.811654 0.406141 0.851653 O\n0.503379 0.097875 0.351372 O\n0.003379 0.902125 0.148628 O\n0.496621 0.902125 0.648628 O\n0.996621 0.097875 0.851372 O\n0.963423 0.139788 0.143162 O\n0.463423 0.860212 0.356838 O\n0.036577 0.860212 0.856838 O\n0.536577 0.139788 0.643162 O\n0.511224 0.300032 0.938613 O\n0.011224 0.699968 0.561387 O\n0.488776 0.699968 0.061387 O\n0.988776 0.300032 0.438613 O\n0.993180 0.337619 0.978326 O\n0.493180 0.662381 0.521674 O\n0.006820 0.662381 0.021674 O\n0.506820 0.337619 0.478326 O\n0.788119 0.034230 0.960474 O\n0.288119 0.965770 0.539526 O\n0.211881 0.965770 0.039526 O\n0.711881 0.034230 0.460474 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"H",
"Os",
"Pt",
"C",
"O"
],
"chemical_system": "C-H-O-Os-Pt",
"density": 3.6924825112159487,
"density_atomic": 0.059699108642817245,
"volume": 2479.0989909998725,
"volume_molar": 10.087488568767032,
"formula_full": "H8 Os16 Pt4 C60 O60",
"formula_reduced": "H2Os4Pt(CO)15",
"formula_anonymous": "AB2C4D15E15",
"energy": -1212.31836716,
"energy_per_atom": -8.191340318648649,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1171.09836716,
"band_gap": 1.8919,
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"is_magnetic": false,
"total_magnetization": 0.009017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.469000Z",
"spacegroup": 14
},
{
"id": "mp-1247703",
"created_at": "2022-09-04T14:48:06.460574Z",
"structure_string": "Ca32 Ti8 Mn24 O84\n1.0\n11.030245 -0.064681 -0.161607\n-0.088423 15.548484 -0.014488\n-0.157550 -0.009290 11.037355\nCa Ti Mn O\n32 8 24 84\ndirect\n0.976123 0.118487 0.529803 Ca\n0.979483 0.117272 0.018815 Ca\n0.995756 0.623474 0.514756 Ca\n0.016819 0.620276 0.997967 Ca\n0.538998 0.120433 0.480050 Ca\n0.544414 0.124197 0.983901 Ca\n0.534430 0.628152 0.512481 Ca\n0.532592 0.621897 0.973923 Ca\n0.511155 0.383542 0.987268 Ca\n0.492690 0.377441 0.522448 Ca\n0.519540 0.857138 0.973292 Ca\n0.499400 0.860782 0.498819 Ca\n0.965376 0.392431 0.007812 Ca\n0.961501 0.389560 0.501295 Ca\n0.954941 0.872743 0.998756 Ca\n0.967345 0.866870 0.513927 Ca\n0.244466 0.393393 0.226063 Ca\n0.239102 0.406370 0.770092 Ca\n0.237500 0.882975 0.280227 Ca\n0.232918 0.855915 0.737154 Ca\n0.757131 0.382369 0.250146 Ca\n0.732308 0.388053 0.757395 Ca\n0.741135 0.859215 0.249799 Ca\n0.724898 0.864110 0.740379 Ca\n0.225303 0.121369 0.223783 Ca\n0.223331 0.121322 0.728778 Ca\n0.235565 0.620567 0.269911 Ca\n0.265074 0.626363 0.736882 Ca\n0.768037 0.120741 0.249634 Ca\n0.771054 0.123871 0.751537 Ca\n0.782846 0.621822 0.260908 Ca\n0.772672 0.624119 0.757247 Ca\n0.987744 0.993295 0.262338 Ti\n0.992898 0.991805 0.762250 Ti\n0.237618 0.983804 0.010741 Ti\n0.237736 0.001548 0.511503 Ti\n0.264735 0.237947 0.942468 Ti\n0.255304 0.242654 0.438055 Ti\n0.986959 0.253169 0.271505 Ti\n0.991001 0.259410 0.778106 Ti\n0.006585 0.501266 0.251536 Mn\n0.997157 0.500493 0.757106 Mn\n0.500829 0.989163 0.217796 Mn\n0.500437 0.998167 0.720258 Mn\n0.508447 0.488673 0.246966 Mn\n0.497687 0.500578 0.751144 Mn\n0.258134 0.520920 0.010377 Mn\n0.234319 0.491147 0.512263 Mn\n0.742064 0.997349 0.989320 Mn\n0.743858 0.995915 0.489196 Mn\n0.750322 0.503355 0.004641 Mn\n0.743864 0.499696 0.503897 Mn\n0.263581 0.749512 0.984133 Mn\n0.250279 0.741703 0.495732 Mn\n0.748506 0.250070 0.007361 Mn\n0.745125 0.249656 0.504553 Mn\n0.753647 0.745287 0.001294 Mn\n0.753259 0.745682 0.503113 Mn\n0.001794 0.751623 0.264192 Mn\n0.001770 0.747502 0.752329 Mn\n0.508070 0.257844 0.258578 Mn\n0.510011 0.246855 0.754469 Mn\n0.502153 0.751279 0.262404 Mn\n0.500177 0.744149 0.745147 Mn\n0.108347 0.771057 0.598265 O\n0.569410 0.254954 0.093608 O\n0.565973 0.247421 0.588716 O\n0.590329 0.761446 0.115266 O\n0.608289 0.761308 0.602096 O\n0.383876 0.187602 0.363063 O\n0.389429 0.181940 0.863800 O\n0.395759 0.706024 0.384289 O\n0.407118 0.728536 0.893835 O\n0.926766 0.239215 0.418457 O\n0.927162 0.242487 0.923503 O\n0.894096 0.731257 0.406333 O\n0.904406 0.733320 0.899425 O\n0.167911 0.255780 0.292319 O\n0.175093 0.258489 0.799745 O\n0.164889 0.750313 0.335984 O\n0.150226 0.735825 0.846211 O\n0.657357 0.224088 0.352377 O\n0.662180 0.229546 0.854843 O\n0.652427 0.726127 0.356081 O\n0.646846 0.730562 0.854314 O\n0.352450 0.754942 0.639532 O\n0.851972 0.260819 0.161046 O\n0.864655 0.269114 0.660465 O\n0.870307 0.773596 0.143272 O\n0.856463 0.773301 0.648318 O\n0.362683 0.516679 0.163852 O\n0.356549 0.487118 0.640684 O\n0.355952 0.033111 0.118160 O\n0.365867 0.049960 0.608314 O\n0.859493 0.486892 0.142889 O\n0.853668 0.477999 0.641332 O\n0.859416 0.977207 0.157623 O\n0.864969 0.980984 0.656207 O\n0.175498 0.015975 0.354199 O\n0.183904 0.008718 0.856003 O\n0.163734 0.493190 0.353761 O\n0.154566 0.526688 0.867185 O\n0.629387 0.023651 0.330965 O\n0.629872 0.035453 0.835090 O\n0.625779 0.526571 0.364047 O\n0.642915 0.517333 0.858191 O\n0.396042 0.511060 0.903552 O\n0.899216 0.014219 0.400211 O\n0.900966 0.008088 0.902470 O\n0.898769 0.515714 0.388342 O\n0.891492 0.518311 0.898794 O\n0.112311 0.480063 0.107533 O\n0.099127 0.470133 0.623725 O\n0.107089 0.971939 0.107160 O\n0.111092 0.989159 0.612967 O\n0.612549 0.482542 0.111134 O\n0.603671 0.483533 0.615376 O\n0.592233 0.985816 0.070836 O\n0.598114 0.983530 0.573440 O\n0.994579 0.372137 0.276282 O\n0.012108 0.377785 0.804167 O\n0.015975 0.876982 0.299278 O\n0.020690 0.875877 0.791845 O\n0.454307 0.379882 0.307506 O\n0.492241 0.374634 0.775613 O\n0.452615 0.873498 0.281083 O\n0.496220 0.871147 0.763665 O\n0.488688 0.622590 0.717906 O\n0.003516 0.124070 0.228527 O\n0.004578 0.127690 0.742640 O\n0.010097 0.631115 0.221704 O\n0.988650 0.625775 0.719611 O\n0.183587 0.159318 0.029108 O\n0.180299 0.163636 0.529925 O\n0.224399 0.649247 0.066263 O\n0.217399 0.613022 0.519331 O\n0.757231 0.122352 0.036405 O\n0.755217 0.123259 0.537688 O\n0.740781 0.625042 0.044858 O\n0.751745 0.623866 0.543660 O\n0.273742 0.350023 0.502814 O\n0.299473 0.339309 0.016764 O\n0.289114 0.892708 0.490536 O\n0.296388 0.875022 0.994298 O\n0.745298 0.374937 0.462842 O\n0.749648 0.377115 0.973313 O\n0.752003 0.871130 0.459696 O\n0.744482 0.871930 0.959065 O\n",
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"nelements": 4,
"elements": [
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.7974606908467274,
"density_atomic": 0.07820404578733475,
"volume": 1892.4852098121091,
"volume_molar": 7.700548864666659,
"formula_full": "Ca32 Ti8 Mn24 O84",
"formula_reduced": "Ca8Ti2Mn6O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1176.98511338,
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"energy_uncorrected": -1079.24511338,
"band_gap": 0.0409000000000001,
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"updated_at": "2021-11-28T01:38:30.427000Z",
"spacegroup": 1
},
{
"id": "mp-706411",
"created_at": "2022-09-04T14:47:34.473980Z",
"structure_string": "Fe16 Sn4 C64 O64\n1.0\n19.343706 0.000000 0.000000\n0.000000 10.992767 0.000000\n0.000000 10.771213 11.936133\nFe Sn C O\n16 4 64 64\ndirect\n0.846883 0.910813 0.638320 Fe\n0.602762 0.232508 0.232591 Fe\n0.346883 0.089187 0.861680 Fe\n0.153117 0.089187 0.361680 Fe\n0.022418 0.055357 0.770230 Fe\n0.977582 0.944643 0.229770 Fe\n0.163147 0.304965 0.117116 Fe\n0.836853 0.695035 0.882884 Fe\n0.897238 0.232508 0.732591 Fe\n0.397238 0.767492 0.767409 Fe\n0.336853 0.304965 0.617116 Fe\n0.522418 0.944643 0.729770 Fe\n0.653117 0.910813 0.138320 Fe\n0.477582 0.055357 0.270230 Fe\n0.102762 0.767492 0.267409 Fe\n0.663147 0.695035 0.382884 Fe\n0.100584 0.021076 0.248702 Sn\n0.899416 0.978924 0.751298 Sn\n0.399416 0.021076 0.748702 Sn\n0.600584 0.978924 0.251298 Sn\n0.032640 0.162544 0.623628 C\n0.936586 0.861624 0.640058 C\n0.235293 0.190701 0.128047 C\n0.940148 0.375294 0.735774 C\n0.764707 0.809299 0.871953 C\n0.309533 0.708054 0.799774 C\n0.140859 0.372983 0.983811 C\n0.419294 0.188886 0.265427 C\n0.083948 0.392296 0.117372 C\n0.125184 0.913214 0.120246 C\n0.497676 0.929534 0.416890 C\n0.428751 0.890396 0.304521 C\n0.352041 0.915345 0.007494 C\n0.997676 0.070466 0.083110 C\n0.374816 0.913214 0.620246 C\n0.190467 0.708054 0.299774 C\n0.563414 0.861624 0.140058 C\n0.731859 0.999033 0.137974 C\n0.584565 0.354432 0.085319 C\n0.467360 0.162544 0.123628 C\n0.071249 0.890396 0.804521 C\n0.809154 0.753325 0.646201 C\n0.647959 0.084655 0.992506 C\n0.080706 0.188886 0.765427 C\n0.690846 0.753325 0.146201 C\n0.690467 0.291946 0.200226 C\n0.532640 0.837456 0.876372 C\n0.625184 0.086786 0.379754 C\n0.283203 0.458958 0.594202 C\n0.919294 0.811114 0.234573 C\n0.002324 0.929534 0.916890 C\n0.768141 0.999033 0.637974 C\n0.309154 0.246675 0.853799 C\n0.916052 0.607704 0.882628 C\n0.084565 0.645568 0.414681 C\n0.231859 0.000967 0.362026 C\n0.436586 0.138376 0.859942 C\n0.147959 0.915345 0.507494 C\n0.783203 0.541042 0.905798 C\n0.190846 0.246675 0.353799 C\n0.967360 0.837456 0.376372 C\n0.440148 0.624706 0.764226 C\n0.059852 0.624706 0.264226 C\n0.502324 0.070466 0.583110 C\n0.359141 0.372983 0.483811 C\n0.559852 0.375294 0.235774 C\n0.415435 0.645568 0.914681 C\n0.264707 0.190701 0.628047 C\n0.216797 0.458958 0.094202 C\n0.874816 0.086786 0.879754 C\n0.416052 0.392296 0.617372 C\n0.859141 0.627017 0.016189 C\n0.063414 0.138376 0.359942 C\n0.583948 0.607704 0.382628 C\n0.915435 0.354432 0.585319 C\n0.268141 0.000967 0.862026 C\n0.809533 0.291946 0.700226 C\n0.640859 0.627017 0.516189 C\n0.580706 0.811114 0.734573 C\n0.716797 0.541042 0.405798 C\n0.735293 0.809299 0.371953 C\n0.852041 0.084655 0.492506 C\n0.571249 0.109604 0.695479 C\n0.928751 0.109604 0.195479 C\n0.423513 0.558391 0.010838 O\n0.576487 0.441609 0.989162 O\n0.872699 0.579911 0.103847 O\n0.120366 0.270365 0.762726 O\n0.252610 0.664548 0.823421 O\n0.286233 0.346949 0.850919 O\n0.454329 0.222427 0.032609 O\n0.535244 0.471227 0.235733 O\n0.954329 0.777573 0.467391 O\n0.964756 0.471227 0.735733 O\n0.247390 0.664548 0.323421 O\n0.248813 0.558578 0.579462 O\n0.035244 0.528773 0.264267 O\n0.251187 0.558578 0.079462 O\n0.217127 0.125959 0.628029 O\n0.464756 0.528773 0.764267 O\n0.646840 0.198553 0.897527 O\n0.506243 0.835852 0.134263 O\n0.533093 0.543810 0.391458 O\n0.751187 0.441422 0.420538 O\n0.353160 0.801447 0.102473 O\n0.006243 0.164148 0.365737 O\n0.282873 0.125959 0.128029 O\n0.966907 0.543810 0.891458 O\n0.146840 0.801447 0.602473 O\n0.645396 0.002848 0.471195 O\n0.045671 0.222427 0.532609 O\n0.127301 0.420089 0.896153 O\n0.217096 0.935322 0.873829 O\n0.896876 0.219310 0.170313 O\n0.505846 0.842084 0.513046 O\n0.005846 0.157916 0.986954 O\n0.379634 0.270365 0.262726 O\n0.717096 0.064678 0.626171 O\n0.354604 0.997152 0.528805 O\n0.786233 0.653051 0.649081 O\n0.879634 0.729635 0.237274 O\n0.213767 0.346949 0.350919 O\n0.033093 0.456190 0.108542 O\n0.545671 0.777573 0.967391 O\n0.603124 0.219310 0.670313 O\n0.994154 0.842084 0.013046 O\n0.627301 0.579911 0.603847 O\n0.853160 0.198553 0.397527 O\n0.466907 0.456190 0.608542 O\n0.282904 0.935322 0.373829 O\n0.747390 0.335452 0.176579 O\n0.494154 0.157916 0.486954 O\n0.782904 0.064678 0.126171 O\n0.103124 0.780690 0.829687 O\n0.493757 0.164148 0.865737 O\n0.782873 0.874041 0.371971 O\n0.854604 0.002848 0.971195 O\n0.620366 0.729635 0.737274 O\n0.752610 0.335452 0.676579 O\n0.923513 0.441609 0.489162 O\n0.396876 0.780690 0.329687 O\n0.076487 0.558391 0.510838 O\n0.748813 0.441422 0.920538 O\n0.993757 0.835852 0.634263 O\n0.713767 0.653051 0.149081 O\n0.145396 0.997152 0.028805 O\n0.372699 0.420089 0.396153 O\n0.717127 0.874041 0.871971 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Fe",
"Sn",
"C",
"O"
],
"chemical_system": "C-Fe-O-Sn",
"density": 2.0680646804794462,
"density_atomic": 0.05831111694106223,
"volume": 2538.1095023371017,
"volume_molar": 10.327603167140252,
"formula_full": "Fe16 Sn4 C64 O64",
"formula_reduced": "Fe4Sn(CO)16",
"formula_anonymous": "AB4C16D16",
"energy": -1148.07355999,
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"total_magnetization": 0.1225384,
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"updated_at": "2021-11-28T01:38:12.197000Z",
"spacegroup": 14
},
{
"id": "mp-1247570",
"created_at": "2022-09-04T14:46:06.327389Z",
"structure_string": "Sr4 Ca28 Ti8 Mn24 O84\n1.0\n11.101411 -0.049670 -0.112334\n-0.067697 15.635276 -0.034148\n-0.109354 -0.022672 11.088522\nSr Ca Ti Mn O\n4 28 8 24 84\ndirect\n0.979106 0.120867 0.529038 Sr\n0.510441 0.385106 0.988317 Sr\n0.241199 0.387827 0.225311 Sr\n0.228908 0.124142 0.218700 Sr\n0.979330 0.115925 0.015651 Ca\n0.993593 0.622549 0.510872 Ca\n0.014716 0.619380 0.003029 Ca\n0.536561 0.117008 0.480475 Ca\n0.540759 0.119497 0.985725 Ca\n0.533487 0.629471 0.512451 Ca\n0.533156 0.623682 0.971762 Ca\n0.495500 0.380673 0.523409 Ca\n0.521677 0.854336 0.976577 Ca\n0.498902 0.861085 0.496380 Ca\n0.968090 0.394702 0.006355 Ca\n0.954556 0.388537 0.508695 Ca\n0.956601 0.870416 0.994791 Ca\n0.965156 0.865245 0.511607 Ca\n0.239237 0.406651 0.754976 Ca\n0.236594 0.879276 0.276874 Ca\n0.228798 0.856213 0.732214 Ca\n0.761297 0.394647 0.257319 Ca\n0.733716 0.388219 0.761684 Ca\n0.743911 0.858296 0.247324 Ca\n0.721591 0.864842 0.738571 Ca\n0.227659 0.113816 0.735122 Ca\n0.234093 0.621723 0.266583 Ca\n0.268094 0.627397 0.735335 Ca\n0.761165 0.114202 0.242754 Ca\n0.769548 0.126502 0.755395 Ca\n0.780502 0.622493 0.260264 Ca\n0.772854 0.624507 0.758534 Ca\n0.987479 0.992674 0.258750 Ti\n0.988791 0.990924 0.759624 Ti\n0.248788 0.979738 0.013289 Ti\n0.239990 0.997557 0.512684 Ti\n0.264383 0.239268 0.931936 Ti\n0.255983 0.244597 0.447757 Ti\n0.972574 0.253211 0.273505 Ti\n0.998033 0.260324 0.784741 Ti\n0.005453 0.501207 0.251894 Mn\n0.998097 0.501993 0.756410 Mn\n0.499811 0.986873 0.215798 Mn\n0.501310 0.996364 0.722212 Mn\n0.508775 0.492404 0.247196 Mn\n0.497281 0.503232 0.748623 Mn\n0.255079 0.521558 0.004104 Mn\n0.230623 0.495715 0.509588 Mn\n0.744478 0.994952 0.986681 Mn\n0.740973 0.994798 0.487699 Mn\n0.753425 0.505200 0.004986 Mn\n0.742545 0.501281 0.508495 Mn\n0.261256 0.748089 0.981756 Mn\n0.248949 0.742999 0.496063 Mn\n0.749881 0.250628 0.009367 Mn\n0.736910 0.248154 0.503314 Mn\n0.756406 0.744801 0.999124 Mn\n0.751999 0.746438 0.504297 Mn\n0.001719 0.751422 0.265004 Mn\n0.001442 0.747050 0.750094 Mn\n0.514170 0.258862 0.264111 Mn\n0.512908 0.248456 0.752297 Mn\n0.505019 0.752365 0.264022 Mn\n0.500262 0.745396 0.745518 Mn\n0.105508 0.772023 0.597347 O\n0.562781 0.248017 0.104304 O\n0.577766 0.248851 0.586747 O\n0.592767 0.760450 0.117228 O\n0.606073 0.763629 0.601695 O\n0.388043 0.197844 0.367485 O\n0.393526 0.182885 0.859569 O\n0.397453 0.706470 0.380815 O\n0.407170 0.730236 0.891362 O\n0.902515 0.244894 0.417831 O\n0.932945 0.245395 0.930520 O\n0.892540 0.732097 0.407042 O\n0.904316 0.731321 0.898597 O\n0.152989 0.252490 0.315496 O\n0.179601 0.258614 0.788222 O\n0.162932 0.749846 0.337361 O\n0.150332 0.737312 0.844463 O\n0.645260 0.212175 0.344753 O\n0.661776 0.234175 0.856875 O\n0.652234 0.725917 0.355924 O\n0.644810 0.731547 0.855152 O\n0.351768 0.754206 0.637726 O\n0.840319 0.261989 0.167652 O\n0.878653 0.263351 0.666976 O\n0.875134 0.772575 0.143671 O\n0.853972 0.774206 0.646976 O\n0.366196 0.517216 0.157954 O\n0.354595 0.495113 0.630873 O\n0.372137 0.041189 0.095664 O\n0.369716 0.045231 0.605421 O\n0.866799 0.491204 0.146148 O\n0.853074 0.477252 0.648151 O\n0.863769 0.975938 0.152819 O\n0.864370 0.982549 0.654185 O\n0.176890 0.015066 0.359176 O\n0.212005 0.993563 0.854603 O\n0.152453 0.498297 0.352685 O\n0.153941 0.527076 0.857868 O\n0.623341 0.021641 0.336378 O\n0.629724 0.034598 0.835490 O\n0.622807 0.526744 0.367495 O\n0.642682 0.513279 0.862990 O\n0.394200 0.516828 0.896375 O\n0.894164 0.011331 0.393943 O\n0.902107 0.005006 0.903174 O\n0.881069 0.510501 0.397203 O\n0.893470 0.518621 0.898549 O\n0.114925 0.483105 0.098250 O\n0.095205 0.471132 0.617993 O\n0.115497 0.984945 0.110539 O\n0.114567 0.987253 0.615918 O\n0.621878 0.486698 0.119683 O\n0.605813 0.485370 0.613343 O\n0.602649 0.980137 0.075839 O\n0.600580 0.979683 0.578776 O\n0.993787 0.372184 0.271232 O\n0.016397 0.378487 0.803850 O\n0.018350 0.877528 0.293670 O\n0.019063 0.875876 0.789924 O\n0.463143 0.377571 0.302187 O\n0.484900 0.376005 0.762386 O\n0.449999 0.871468 0.279132 O\n0.495593 0.871742 0.768651 O\n0.494413 0.623789 0.718160 O\n0.993960 0.127633 0.230438 O\n0.012176 0.120921 0.757433 O\n0.007425 0.629624 0.228794 O\n0.986357 0.625125 0.715384 O\n0.177837 0.163645 0.014397 O\n0.193216 0.163875 0.542612 O\n0.219687 0.648073 0.065548 O\n0.214450 0.617167 0.517549 O\n0.756882 0.122566 0.031450 O\n0.747277 0.123674 0.540201 O\n0.742873 0.625936 0.042101 O\n0.750267 0.625289 0.546012 O\n0.276562 0.352427 0.508115 O\n0.293002 0.338595 0.010165 O\n0.288751 0.888906 0.489218 O\n0.298818 0.869725 0.032787 O\n0.736651 0.371903 0.470068 O\n0.754438 0.376616 0.977782 O\n0.751467 0.870825 0.458014 O\n0.748569 0.870576 0.956052 O\n",
"nsites": 148,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 3.898501707868287,
"density_atomic": 0.07690562307133553,
"volume": 1924.4366548167654,
"volume_molar": 7.830559742574388,
"formula_full": "Sr4 Ca28 Ti8 Mn24 O84",
"formula_reduced": "SrCa7Ti2Mn6O21",
"formula_anonymous": "AB2C6D7E21",
"energy": -1174.63792823,
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"energy_uncorrected": -1076.89792823,
"band_gap": 0.0780999999999996,
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"total_magnetization": 96.0000009,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.481000Z",
"spacegroup": 1
},
{
"id": "mp-1247652",
"created_at": "2022-09-04T14:45:16.178711Z",
"structure_string": "Ca32 Mn24 Cr8 O84\n1.0\n10.951522 -0.052073 -0.116135\n-0.069486 15.438185 0.003753\n-0.112295 0.004815 10.955820\nCa Mn Cr O\n32 24 8 84\ndirect\n-0.001061 0.110536 0.507457 Ca\n-0.002152 0.109839 0.006754 Ca\n0.010654 0.624709 0.510613 Ca\n0.018407 0.622256 0.990927 Ca\n0.545478 0.126167 0.479920 Ca\n0.544061 0.129312 0.988554 Ca\n0.529238 0.629188 0.511234 Ca\n0.532066 0.622024 0.974069 Ca\n0.509593 0.386063 0.985082 Ca\n0.498550 0.380750 0.512346 Ca\n0.516355 0.861488 0.985742 Ca\n0.492978 0.867376 0.508530 Ca\n0.963078 0.385860 0.006893 Ca\n0.961072 0.386732 0.500416 Ca\n0.957130 0.880505 0.999242 Ca\n0.969436 0.872746 0.508340 Ca\n0.232040 0.391332 0.248548 Ca\n0.233314 0.402104 0.765849 Ca\n0.227046 0.889318 0.268907 Ca\n0.221065 0.873580 0.736873 Ca\n0.742289 0.377749 0.247195 Ca\n0.730737 0.383445 0.749025 Ca\n0.756126 0.869669 0.253793 Ca\n0.737534 0.867310 0.749321 Ca\n0.226604 0.118825 0.239970 Ca\n0.223574 0.113524 0.736550 Ca\n0.238826 0.625392 0.261185 Ca\n0.264381 0.630623 0.739765 Ca\n0.780709 0.118835 0.254129 Ca\n0.780846 0.119346 0.752004 Ca\n0.782548 0.621371 0.255298 Ca\n0.774402 0.623548 0.756097 Ca\n0.001678 0.500797 0.251337 Mn\n0.996468 0.499014 0.755337 Mn\n0.504920 0.987026 0.235414 Mn\n0.507197 0.992654 0.736932 Mn\n0.505166 0.491080 0.243513 Mn\n0.496432 0.501286 0.748738 Mn\n0.252628 0.514531 0.010103 Mn\n0.237915 0.495948 0.509439 Mn\n0.742628 0.000948 0.997548 Mn\n0.746607 0.998098 0.497276 Mn\n0.751296 0.502958 0.000282 Mn\n0.745883 0.502970 0.501148 Mn\n0.260104 0.756618 0.977383 Mn\n0.250404 0.752032 0.497099 Mn\n0.753949 0.249952 0.002954 Mn\n0.754258 0.249683 0.501635 Mn\n0.753729 0.745562 0.000755 Mn\n0.753186 0.746196 0.505224 Mn\n0.998081 0.751023 0.261314 Mn\n0.997921 0.751157 0.750283 Mn\n0.510268 0.253742 0.253579 Mn\n0.513568 0.247824 0.750504 Mn\n0.518383 0.749468 0.262680 Mn\n0.502380 0.747184 0.747433 Mn\n0.995553 0.997803 0.252974 Cr\n0.995593 0.996003 0.753573 Cr\n0.239168 0.996455 0.014136 Cr\n0.238365 0.002208 0.513194 Cr\n0.267596 0.234835 0.946914 Cr\n0.266876 0.241725 0.446761 Cr\n0.988640 0.253082 0.265177 Cr\n0.986751 0.255226 0.766741 Cr\n0.100561 0.770783 0.607199 O\n0.587057 0.261474 0.091284 O\n0.583984 0.253905 0.587144 O\n0.593784 0.754882 0.108372 O\n0.602899 0.762656 0.603373 O\n0.393298 0.182937 0.354093 O\n0.391689 0.183760 0.856753 O\n0.403499 0.701726 0.365803 O\n0.408905 0.731003 0.896321 O\n0.918473 0.237591 0.420877 O\n0.916602 0.235420 0.921646 O\n0.893816 0.730028 0.406838 O\n0.898713 0.732688 0.901681 O\n0.166049 0.251608 0.305017 O\n0.169262 0.250037 0.813781 O\n0.158793 0.748122 0.336508 O\n0.145001 0.735529 0.850470 O\n0.662138 0.225828 0.351169 O\n0.660687 0.225049 0.854665 O\n0.656832 0.721869 0.354541 O\n0.650004 0.727894 0.855426 O\n0.354729 0.767258 0.641918 O\n0.854635 0.276255 0.150044 O\n0.853859 0.278839 0.652404 O\n0.864942 0.771090 0.142133 O\n0.852766 0.770179 0.648652 O\n0.353718 0.509862 0.164084 O\n0.355891 0.485243 0.639795 O\n0.349071 0.008150 0.165320 O\n0.349944 0.002073 0.663896 O\n0.856435 0.482564 0.147458 O\n0.855762 0.479812 0.647855 O\n0.844596 0.979593 0.142598 O\n0.844601 0.978141 0.644933 O\n0.147505 0.014972 0.359831 O\n0.150295 0.009897 0.861274 O\n0.152407 0.509458 0.355051 O\n0.150821 0.524969 0.861028 O\n0.633515 0.024306 0.345274 O\n0.631083 0.031156 0.849027 O\n0.622701 0.527739 0.360645 O\n0.643386 0.518112 0.856104 O\n0.392895 0.509884 0.903888 O\n0.886440 0.016183 0.393871 O\n0.885068 0.014608 0.895647 O\n0.895966 0.520269 0.390106 O\n0.894449 0.517843 0.899269 O\n0.110339 0.477353 0.105128 O\n0.098245 0.473589 0.617942 O\n0.098802 0.973939 0.107481 O\n0.099714 0.979125 0.608738 O\n0.609039 0.487567 0.104574 O\n0.602594 0.486457 0.611469 O\n0.588443 0.992247 0.082148 O\n0.591848 0.993592 0.582593 O\n0.008460 0.379710 0.288226 O\n0.016137 0.379288 0.801688 O\n0.003025 0.872845 0.292165 O\n0.006386 0.871968 0.793709 O\n0.468610 0.376960 0.298239 O\n0.492364 0.374288 0.773885 O\n0.478295 0.871462 0.289756 O\n0.514591 0.872915 0.778624 O\n0.483952 0.624089 0.719070 O\n0.998429 0.128382 0.216787 O\n0.999117 0.129091 0.720193 O\n0.006585 0.627519 0.212730 O\n0.989924 0.624702 0.717635 O\n0.220201 0.138023 0.030960 O\n0.224671 0.137484 0.532012 O\n0.232828 0.652109 0.055249 O\n0.233159 0.622568 0.525515 O\n0.750154 0.125477 0.042205 O\n0.754344 0.124220 0.538504 O\n0.745487 0.624408 0.040540 O\n0.745564 0.624675 0.543865 O\n0.274538 0.361936 0.485826 O\n0.296687 0.334300 0.017701 O\n0.282925 0.884027 0.470790 O\n0.293917 0.877989 0.990509 O\n0.743510 0.377552 0.461910 O\n0.746875 0.376177 0.964871 O\n0.746033 0.872806 0.463544 O\n0.739876 0.873894 0.965762 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.909929153904707,
"density_atomic": 0.07991027800163457,
"volume": 1852.0771507886966,
"volume_molar": 7.536127905695457,
"formula_full": "Ca32 Mn24 Cr8 O84",
"formula_reduced": "Ca8Mn6Cr2O21",
"formula_anonymous": "A2B6C8D21",
"energy": -1153.75011734,
"energy_per_atom": -7.795608900945947,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -1040.01811734,
"band_gap": 0.0015,
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"is_magnetic": true,
"total_magnetization": 111.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:58.824000Z",
"spacegroup": 1
},
{
"id": "mp-1247704",
"created_at": "2022-09-04T14:45:27.532844Z",
"structure_string": "Ca32 Mn28 Cr4 O84\n1.0\n10.967618 -0.051564 -0.166400\n-0.067344 15.435192 0.015687\n-0.160977 0.013332 10.971595\nCa Mn Cr O\n32 28 4 84\ndirect\n0.997082 0.107415 0.511578 Ca\n0.997671 0.111890 0.007019 Ca\n0.010371 0.623708 0.510977 Ca\n0.016362 0.622156 0.991803 Ca\n0.543170 0.125641 0.477110 Ca\n0.545161 0.128843 0.988128 Ca\n0.528462 0.629239 0.511983 Ca\n0.532440 0.621956 0.973378 Ca\n0.511897 0.386719 0.985193 Ca\n0.495447 0.379896 0.511907 Ca\n0.517453 0.860857 0.981804 Ca\n0.491291 0.868890 0.511424 Ca\n0.964439 0.386366 0.005585 Ca\n0.960460 0.387742 0.502542 Ca\n0.956340 0.880558 0.002047 Ca\n0.968565 0.872538 0.509744 Ca\n0.233217 0.393229 0.251741 Ca\n0.236077 0.403856 0.770218 Ca\n0.229354 0.889244 0.270679 Ca\n0.222025 0.873266 0.734705 Ca\n0.748718 0.379806 0.247659 Ca\n0.732955 0.384052 0.752910 Ca\n0.758990 0.869302 0.254266 Ca\n0.736739 0.867236 0.749004 Ca\n0.226654 0.118777 0.240816 Ca\n0.221546 0.111602 0.734760 Ca\n0.238091 0.625713 0.261627 Ca\n0.265865 0.631181 0.740409 Ca\n0.782053 0.116018 0.255144 Ca\n0.781282 0.122565 0.753277 Ca\n0.782892 0.622158 0.254082 Ca\n0.773121 0.623469 0.757242 Ca\n0.993593 0.993653 0.756374 Mn\n0.001361 0.501324 0.253065 Mn\n0.996820 0.499877 0.754478 Mn\n0.504467 0.984971 0.233185 Mn\n0.507140 0.995595 0.736229 Mn\n0.506038 0.490856 0.244395 Mn\n0.496016 0.501142 0.748777 Mn\n0.239735 0.003348 0.511507 Mn\n0.252600 0.515869 0.012208 Mn\n0.238040 0.496232 0.510094 Mn\n0.742258 0.001320 0.997089 Mn\n0.745695 0.997857 0.496374 Mn\n0.751507 0.503033 0.001401 Mn\n0.744307 0.503019 0.501348 Mn\n0.265689 0.244493 0.447919 Mn\n0.260796 0.756324 0.979084 Mn\n0.248995 0.751889 0.498221 Mn\n0.757015 0.249076 0.003708 Mn\n0.751400 0.250540 0.503537 Mn\n0.753951 0.746154 0.000489 Mn\n0.752744 0.746114 0.504797 Mn\n0.992965 0.256664 0.762402 Mn\n0.998296 0.750961 0.262609 Mn\n0.997700 0.750459 0.750125 Mn\n0.516518 0.253054 0.252259 Mn\n0.509417 0.247514 0.751396 Mn\n0.519166 0.749364 0.261980 Mn\n0.503454 0.747350 0.747403 Mn\n0.995394 0.997109 0.254093 Cr\n0.238270 0.995273 0.016623 Cr\n0.268764 0.232849 0.946664 Cr\n0.992226 0.253043 0.267022 Cr\n0.099640 0.770833 0.608826 O\n0.588663 0.262925 0.095585 O\n0.569656 0.250999 0.586950 O\n0.595681 0.755239 0.107719 O\n0.603198 0.762055 0.600064 O\n0.400893 0.187534 0.342154 O\n0.391138 0.180748 0.857447 O\n0.406547 0.696924 0.360268 O\n0.408094 0.731035 0.895566 O\n0.927291 0.235550 0.413176 O\n0.908792 0.235218 0.920604 O\n0.893929 0.729067 0.407737 O\n0.898410 0.733186 0.900922 O\n0.160154 0.253968 0.283361 O\n0.172884 0.250715 0.810840 O\n0.160490 0.749095 0.337277 O\n0.145350 0.738095 0.850668 O\n0.659802 0.223443 0.344222 O\n0.657241 0.226693 0.856391 O\n0.659215 0.722161 0.352656 O\n0.649281 0.728022 0.854225 O\n0.355200 0.766367 0.641791 O\n0.865793 0.275270 0.153238 O\n0.855422 0.277614 0.652769 O\n0.866308 0.770847 0.141555 O\n0.851407 0.770349 0.647700 O\n0.354120 0.510754 0.166493 O\n0.352475 0.487787 0.643833 O\n0.347480 0.008389 0.166810 O\n0.346526 0.001925 0.658621 O\n0.858248 0.483203 0.146020 O\n0.854521 0.479436 0.645704 O\n0.845369 0.979371 0.142632 O\n0.848833 0.978846 0.647245 O\n0.148193 0.013418 0.361252 O\n0.149475 0.008645 0.862625 O\n0.149126 0.511616 0.357128 O\n0.149117 0.524876 0.862756 O\n0.632422 0.022580 0.342269 O\n0.634995 0.032081 0.851290 O\n0.623765 0.527654 0.362469 O\n0.642111 0.516279 0.856764 O\n0.391358 0.509727 0.905643 O\n0.886785 0.014855 0.393437 O\n0.887037 0.014539 0.895772 O\n0.893244 0.521005 0.389514 O\n0.893024 0.516327 0.897839 O\n0.110961 0.476902 0.107234 O\n0.098523 0.474765 0.618473 O\n0.099327 0.972379 0.109858 O\n0.095634 0.980700 0.618777 O\n0.609801 0.489250 0.105945 O\n0.601092 0.485877 0.611656 O\n0.586337 0.992065 0.080542 O\n0.593747 0.993824 0.582032 O\n0.001728 0.380146 0.294268 O\n0.015502 0.378265 0.799814 O\n0.000857 0.872414 0.294085 O\n0.003088 0.873264 0.794731 O\n0.473103 0.374559 0.293462 O\n0.490176 0.374634 0.774018 O\n0.473063 0.870574 0.291327 O\n0.515344 0.871278 0.773695 O\n0.484935 0.623775 0.719868 O\n0.998199 0.127783 0.217691 O\n0.999200 0.129892 0.724521 O\n0.006614 0.627576 0.213587 O\n0.988839 0.624476 0.718862 O\n0.218586 0.137288 0.030363 O\n0.220673 0.132942 0.529105 O\n0.230361 0.651704 0.055589 O\n0.232632 0.623458 0.525927 O\n0.750388 0.125981 0.044199 O\n0.754615 0.124821 0.536402 O\n0.746980 0.624421 0.038337 O\n0.744331 0.624430 0.545599 O\n0.278304 0.372249 0.472627 O\n0.302446 0.331935 0.016260 O\n0.279863 0.883863 0.474603 O\n0.296646 0.878188 0.994831 O\n0.742403 0.377436 0.461468 O\n0.747553 0.375437 0.969562 O\n0.746729 0.872226 0.463239 O\n0.739893 0.874336 0.965614 O\n",
"nsites": 148,
"nelements": 4,
"elements": [
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O",
"density": 3.910301622496516,
"density_atomic": 0.07970281572616374,
"volume": 1856.8980110876635,
"volume_molar": 7.555744053874291,
"formula_full": "Ca32 Mn28 Cr4 O84",
"formula_reduced": "Ca8Mn7CrO21",
"formula_anonymous": "AB7C8D21",
"energy": -1150.52418456,
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"updated_at": "2021-11-28T01:37:03.514000Z",
"spacegroup": 1
},
{
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"structure_string": "Ca32 Ti4 Mn28 O84\n1.0\n11.017753 -0.046146 -0.137966\n-0.062255 15.422239 -0.001338\n-0.134624 0.001084 10.994601\nCa Ti Mn O\n32 4 28 84\ndirect\n0.991130 0.109442 0.518178 Ca\n0.987970 0.116832 0.011895 Ca\n0.006111 0.623851 0.513745 Ca\n0.018282 0.622193 0.991996 Ca\n0.543681 0.125543 0.474981 Ca\n0.549975 0.126679 0.986542 Ca\n0.529906 0.630361 0.512462 Ca\n0.533757 0.621343 0.974009 Ca\n0.510356 0.386351 0.985988 Ca\n0.496280 0.380123 0.510984 Ca\n0.519559 0.860111 0.980913 Ca\n0.489673 0.865107 0.506321 Ca\n0.964972 0.387586 0.005399 Ca\n0.959274 0.388908 0.504216 Ca\n0.955141 0.876207 0.996470 Ca\n0.966017 0.870109 0.514873 Ca\n0.238880 0.392164 0.246720 Ca\n0.237488 0.404908 0.773355 Ca\n0.236543 0.882850 0.276410 Ca\n0.223478 0.873257 0.729377 Ca\n0.748637 0.379251 0.246670 Ca\n0.733896 0.384607 0.754594 Ca\n0.746638 0.864493 0.249476 Ca\n0.732341 0.866348 0.745588 Ca\n0.228157 0.121534 0.242744 Ca\n0.221019 0.113673 0.729662 Ca\n0.238527 0.624676 0.265518 Ca\n0.264844 0.630145 0.738984 Ca\n0.776456 0.118093 0.252021 Ca\n0.780592 0.124049 0.751417 Ca\n0.779814 0.622294 0.258054 Ca\n0.773931 0.623776 0.756327 Ca\n0.989947 0.992524 0.260961 Ti\n0.235013 0.989020 0.018795 Ti\n0.269311 0.231745 0.945916 Ti\n0.992595 0.254351 0.271550 Ti\n0.991705 0.994579 0.754634 Mn\n0.002081 0.501546 0.252829 Mn\n0.997474 0.499879 0.755970 Mn\n0.504277 0.990184 0.228801 Mn\n0.505379 0.995375 0.732676 Mn\n0.507322 0.490341 0.243625 Mn\n0.496247 0.500536 0.749424 Mn\n0.237818 0.004147 0.508503 Mn\n0.253961 0.516068 0.013067 Mn\n0.237105 0.494556 0.510244 Mn\n0.744569 0.999662 0.993121 Mn\n0.741595 0.996781 0.496671 Mn\n0.752129 0.503500 0.002453 Mn\n0.743997 0.502606 0.502267 Mn\n0.266469 0.245767 0.449214 Mn\n0.263550 0.753541 0.980353 Mn\n0.248195 0.749763 0.499015 Mn\n0.757709 0.250222 0.004041 Mn\n0.749785 0.250748 0.504178 Mn\n0.754044 0.745168 0.000570 Mn\n0.752377 0.746235 0.503877 Mn\n0.993173 0.258484 0.762839 Mn\n0.997496 0.749007 0.263357 Mn\n0.999033 0.750713 0.751713 Mn\n0.516839 0.252684 0.250211 Mn\n0.511662 0.247475 0.752554 Mn\n0.510918 0.751799 0.260831 Mn\n0.502843 0.746671 0.748348 Mn\n0.100477 0.770468 0.608630 O\n0.590248 0.260786 0.094454 O\n0.569917 0.250640 0.586224 O\n0.598305 0.758620 0.111412 O\n0.605459 0.762798 0.600285 O\n0.400936 0.187870 0.344024 O\n0.394316 0.179366 0.861796 O\n0.400199 0.703647 0.370603 O\n0.409769 0.730612 0.899642 O\n0.928103 0.236352 0.418802 O\n0.909659 0.239212 0.922374 O\n0.894241 0.729671 0.407902 O\n0.899825 0.733036 0.902615 O\n0.162402 0.255243 0.285407 O\n0.171783 0.252586 0.810404 O\n0.157836 0.748416 0.337918 O\n0.145348 0.737502 0.851688 O\n0.658717 0.223422 0.344180 O\n0.660551 0.227190 0.857108 O\n0.656526 0.725670 0.354031 O\n0.650418 0.727739 0.856252 O\n0.353245 0.763248 0.641484 O\n0.859732 0.268892 0.155522 O\n0.854137 0.277059 0.655848 O\n0.867273 0.771170 0.142694 O\n0.852928 0.771288 0.648594 O\n0.356218 0.512778 0.166980 O\n0.352854 0.487977 0.644049 O\n0.352195 0.022817 0.143448 O\n0.345434 0.006277 0.653032 O\n0.858288 0.483583 0.146464 O\n0.856030 0.479915 0.646917 O\n0.854815 0.979662 0.146007 O\n0.842654 0.979584 0.642207 O\n0.150929 0.008975 0.353053 O\n0.171111 0.011604 0.866911 O\n0.150103 0.507517 0.355398 O\n0.150569 0.525544 0.864495 O\n0.636566 0.022053 0.341600 O\n0.636434 0.030421 0.846755 O\n0.621344 0.528015 0.362907 O\n0.643290 0.516736 0.857420 O\n0.392771 0.510597 0.905457 O\n0.891013 0.012652 0.391900 O\n0.892654 0.013060 0.896655 O\n0.893726 0.519915 0.390373 O\n0.893539 0.517424 0.899325 O\n0.112124 0.476363 0.107672 O\n0.099158 0.473301 0.619803 O\n0.102368 0.969741 0.108386 O\n0.093061 0.982494 0.616789 O\n0.610976 0.488176 0.106445 O\n0.601846 0.484965 0.613375 O\n0.595353 0.989680 0.080065 O\n0.590039 0.991578 0.577419 O\n0.995743 0.378781 0.287072 O\n0.015471 0.379548 0.801442 O\n0.003278 0.872760 0.290610 O\n0.009700 0.873140 0.794135 O\n0.475182 0.374540 0.291932 O\n0.490374 0.374603 0.775603 O\n0.460532 0.871923 0.282479 O\n0.511511 0.870845 0.772601 O\n0.485507 0.623493 0.719750 O\n0.998557 0.124909 0.225022 O\n0.998645 0.131459 0.726844 O\n0.006508 0.626910 0.214290 O\n0.989458 0.624603 0.719993 O\n0.201912 0.146714 0.037556 O\n0.212298 0.132904 0.523043 O\n0.228028 0.650896 0.060489 O\n0.227112 0.621306 0.525104 O\n0.756335 0.125452 0.040551 O\n0.754677 0.123552 0.534063 O\n0.745251 0.624432 0.042091 O\n0.745559 0.624780 0.544184 O\n0.281104 0.373180 0.470484 O\n0.305337 0.334718 0.016492 O\n0.278460 0.883657 0.478366 O\n0.295702 0.878217 0.995684 O\n0.743702 0.377123 0.461686 O\n0.749033 0.376344 0.970898 O\n0.747927 0.872753 0.459511 O\n0.743048 0.872605 0.963951 O\n",
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"elements": [
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"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Ti",
"density": 3.8726549264837264,
"density_atomic": 0.07923475431762426,
"volume": 1867.867216533796,
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"formula_full": "Ca32 Ti4 Mn28 O84",
"formula_reduced": "Ca8TiMn7O21",
"formula_anonymous": "AB7C8D21",
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"total_magnetization": 107.9999989,
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"updated_at": "2021-11-28T01:35:44.867000Z",
"spacegroup": 1
},
{
"id": "mp-698352",
"created_at": "2022-09-04T14:42:02.822720Z",
"structure_string": "Na12 Cr4 H40 C24 O68\n1.0\n6.365670 8.810374 0.000000\n-6.365670 8.810374 0.000000\n0.000000 2.720409 15.067311\nNa Cr H C O\n12 4 40 24 68\ndirect\n0.497383 0.502618 0.750000 Na\n0.502618 0.497382 0.250000 Na\n0.770493 0.229507 0.750000 Na\n0.229507 0.770493 0.250000 Na\n0.157851 0.928046 0.000146 Na\n0.071954 0.842149 0.499854 Na\n0.842149 0.071954 0.999854 Na\n0.928046 0.157851 0.500146 Na\n0.491011 0.746152 0.985819 Na\n0.253848 0.508989 0.514181 Na\n0.508989 0.253848 0.014181 Na\n0.746152 0.491011 0.485819 Na\n0.326267 0.058203 0.768274 Cr\n0.941797 0.673733 0.731726 Cr\n0.673733 0.941797 0.231726 Cr\n0.058203 0.326267 0.268274 Cr\n0.727071 0.354013 0.945008 H\n0.645987 0.272929 0.554992 H\n0.272929 0.645987 0.054992 H\n0.354013 0.727071 0.445008 H\n0.718090 0.348838 0.050214 H\n0.651162 0.281910 0.449786 H\n0.281910 0.651162 0.949786 H\n0.348838 0.718090 0.550214 H\n0.990669 0.188275 0.092463 H\n0.811725 0.009331 0.407537 H\n0.009331 0.811725 0.907537 H\n0.188275 0.990669 0.592463 H\n0.031529 0.224405 0.993699 H\n0.775595 0.968471 0.506301 H\n0.968471 0.775595 0.006301 H\n0.224405 0.031529 0.493699 H\n0.342642 0.985244 0.082519 H\n0.014756 0.657358 0.417481 H\n0.657358 0.014756 0.917481 H\n0.985244 0.342642 0.582519 H\n0.381037 0.044683 0.986777 H\n0.955317 0.618963 0.513223 H\n0.618963 0.955317 0.013223 H\n0.044683 0.381037 0.486777 H\n0.218861 0.321021 0.996775 H\n0.678979 0.781139 0.503225 H\n0.781139 0.678979 0.003225 H\n0.321021 0.218861 0.496775 H\n0.255379 0.265773 0.093498 H\n0.734227 0.744621 0.406502 H\n0.744621 0.734227 0.906502 H\n0.265773 0.255379 0.593498 H\n0.018271 0.422846 0.890450 H\n0.577154 0.981729 0.609550 H\n0.981729 0.577154 0.109550 H\n0.422846 0.018271 0.390450 H\n0.141500 0.302782 0.872460 H\n0.697218 0.858500 0.627540 H\n0.858500 0.697218 0.127540 H\n0.302782 0.141500 0.372460 H\n0.453168 0.226360 0.811899 C\n0.773640 0.546832 0.688101 C\n0.546832 0.773640 0.188101 C\n0.226360 0.453168 0.311899 C\n0.508367 0.196497 0.714818 C\n0.803503 0.491633 0.785182 C\n0.491633 0.803503 0.285182 C\n0.196497 0.508367 0.214818 C\n0.390819 0.814609 0.702935 C\n0.185391 0.609181 0.797065 C\n0.609181 0.185391 0.297065 C\n0.814609 0.390819 0.202935 C\n0.460370 0.792003 0.788890 C\n0.207997 0.539630 0.711110 C\n0.539630 0.207997 0.211110 C\n0.792003 0.460370 0.288890 C\n0.073445 0.207384 0.730730 C\n0.792616 0.926555 0.769270 C\n0.926555 0.792616 0.269270 C\n0.207384 0.073445 0.230730 C\n0.054540 0.114810 0.815932 C\n0.885190 0.945460 0.684068 C\n0.945460 0.885190 0.184068 C\n0.114810 0.054540 0.315932 C\n0.362977 0.173747 0.846306 O\n0.826253 0.637023 0.653694 O\n0.637023 0.826253 0.153694 O\n0.173747 0.362977 0.346306 O\n0.470976 0.107931 0.687242 O\n0.892069 0.529024 0.812758 O\n0.529024 0.892069 0.312758 O\n0.107931 0.470976 0.187242 O\n0.498477 0.293308 0.850126 O\n0.706692 0.501523 0.649874 O\n0.501523 0.706692 0.149874 O\n0.293308 0.498477 0.350126 O\n0.583890 0.253810 0.671927 O\n0.746190 0.416110 0.828073 O\n0.416110 0.746190 0.328073 O\n0.253810 0.583890 0.171927 O\n0.316841 0.933207 0.685869 O\n0.066793 0.683159 0.814131 O\n0.683159 0.066793 0.314131 O\n0.933207 0.316841 0.185869 O\n0.442205 0.896374 0.827103 O\n0.103626 0.557795 0.672897 O\n0.557795 0.103626 0.172897 O\n0.896374 0.442205 0.327103 O\n0.406781 0.722940 0.658560 O\n0.277060 0.593219 0.841440 O\n0.593219 0.277060 0.341440 O\n0.722940 0.406781 0.158560 O\n0.524426 0.681567 0.817916 O\n0.318433 0.475574 0.682084 O\n0.475574 0.318433 0.182084 O\n0.681567 0.524426 0.317916 O\n0.192983 0.205039 0.706278 O\n0.794961 0.807017 0.793722 O\n0.807017 0.794961 0.293722 O\n0.205039 0.192983 0.206278 O\n0.162499 0.041499 0.846023 O\n0.958501 0.837501 0.653977 O\n0.837501 0.958501 0.153977 O\n0.041499 0.162499 0.346023 O\n0.977498 0.277186 0.693375 O\n0.722814 0.022502 0.806625 O\n0.022502 0.722814 0.306625 O\n0.277186 0.977498 0.193375 O\n0.943063 0.117759 0.849723 O\n0.882241 0.056937 0.650277 O\n0.056937 0.882241 0.150277 O\n0.117759 0.943063 0.349723 O\n0.704615 0.305412 0.001531 O\n0.694588 0.295385 0.498469 O\n0.295385 0.694588 0.998469 O\n0.305412 0.704615 0.501531 O\n0.018456 0.150453 0.035804 O\n0.849547 0.981544 0.464196 O\n0.981544 0.849547 0.964196 O\n0.150453 0.018456 0.535804 O\n0.367722 0.965295 0.020074 O\n0.034705 0.632278 0.479926 O\n0.632278 0.034705 0.979926 O\n0.965295 0.367722 0.520074 O\n0.291599 0.289277 0.033437 O\n0.710723 0.708401 0.466563 O\n0.708401 0.710723 0.966563 O\n0.289277 0.291599 0.533437 O\n0.084875 0.350649 0.919635 O\n0.649351 0.915125 0.580365 O\n0.915125 0.649351 0.080365 O\n0.350649 0.084875 0.419635 O\n",
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"Cr",
"H",
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],
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"volume_molar": 6.8769109483847615,
"formula_full": "Na12 Cr4 H40 C24 O68",
"formula_reduced": "Na3CrH10C6O17",
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"energy": -984.3423641,
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"updated_at": "2021-11-28T01:35:30.614000Z",
"spacegroup": 15
}
]
}