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{
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{
"id": "mp-758493",
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"structure_string": "Li2 Fe2 Si8 O19\n1.0\n0.013917 4.946942 0.005807\n-6.756593 2.454506 0.088181\n-3.755758 0.003369 11.927894\nLi Fe Si O\n2 2 8 19\ndirect\n0.757966 0.803641 0.637058 Li\n0.564294 0.198736 0.363917 Li\n0.684502 0.600034 0.404343 Fe\n0.297983 0.405506 0.593378 Fe\n0.466596 0.758339 0.926731 Si\n0.866058 0.980751 0.168962 Si\n0.081142 0.864861 0.418649 Si\n0.328515 0.438905 0.829649 Si\n0.767042 0.558501 0.168888 Si\n0.951973 0.135527 0.580393 Si\n0.849635 0.019346 0.829701 Si\n0.225450 0.240555 0.072619 Si\n0.172562 0.967998 0.888572 O\n0.740829 0.834228 0.900091 O\n0.873185 0.998812 0.296570 O\n0.405722 0.866008 0.415169 O\n0.452643 0.612446 0.850584 O\n0.048435 0.636857 0.457542 O\n0.121939 0.528514 0.711815 O\n0.863642 0.755463 0.172612 O\n0.154905 0.365667 0.938082 O\n0.520603 0.632101 0.061112 O\n0.622009 0.244766 0.825581 O\n0.655497 0.466104 0.288112 O\n0.694139 0.362965 0.542141 O\n0.063647 0.384306 0.148793 O\n0.275618 0.136355 0.583158 O\n0.875372 0.000071 0.702349 O\n0.892079 0.000306 0.499706 O\n0.573278 0.168063 0.099701 O\n0.139810 0.029877 0.109268 O\n",
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"spacegroup": 1
},
{
"id": "mp-1282822",
"created_at": "2022-09-04T14:39:29.664715Z",
"structure_string": "Sr12 Ta4 Co4 O28\n1.0\n-3.955737 3.955964 -0.003571\n-1.973138 1.973300 10.802910\n7.913854 7.914406 0.000035\nSr Ta Co O\n12 4 4 28\ndirect\n0.519239 0.961406 0.498863 Sr\n0.019349 0.961416 0.751172 Sr\n0.519241 0.961444 0.998848 Sr\n0.019140 0.961429 0.251113 Sr\n0.808461 0.383932 0.250179 Sr\n0.308494 0.383915 0.499806 Sr\n0.808559 0.383908 0.750224 Sr\n0.308539 0.383885 0.999782 Sr\n0.684439 0.632887 0.498827 Sr\n0.184573 0.632831 0.751281 Sr\n0.684495 0.632815 0.998740 Sr\n0.184416 0.632866 0.251149 Sr\n0.901674 0.196658 0.500123 Ta\n0.401634 0.196806 0.749778 Ta\n0.901581 0.196858 0.000203 Ta\n0.401622 0.196709 0.249895 Ta\n0.609359 0.786327 0.748030 Co\n0.109403 0.786278 0.001915 Co\n0.609351 0.786361 0.248129 Co\n0.109393 0.786347 0.501890 Co\n0.699569 0.602001 0.249441 O\n0.199594 0.602065 0.500574 O\n0.699652 0.602008 0.749388 O\n0.199665 0.601907 0.000598 O\n0.805100 0.390104 0.498443 O\n0.305020 0.390170 0.751661 O\n0.805067 0.390166 0.998349 O\n0.305114 0.390096 0.251542 O\n0.989412 0.019513 0.502249 O\n0.489396 0.019579 0.747970 O\n0.989396 0.019609 0.002039 O\n0.489455 0.019535 0.247735 O\n0.330139 0.807569 0.382610 O\n0.859624 0.805450 0.617561 O\n0.330298 0.807421 0.882342 O\n0.859760 0.805372 0.117798 O\n0.830164 0.807506 0.367478 O\n0.359810 0.805366 0.632343 O\n0.830277 0.807464 0.867573 O\n0.359594 0.805446 0.132359 O\n0.147067 0.205460 0.374918 O\n0.645772 0.208583 0.625083 O\n0.146948 0.205665 0.874897 O\n0.645672 0.208584 0.125111 O\n0.647112 0.205460 0.375084 O\n0.145642 0.208562 0.624897 O\n0.646893 0.205681 0.875105 O\n0.145826 0.208587 0.124904 O\n",
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"density_atomic": 0.07095056050769163,
"volume": 676.5274249637027,
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"formula_full": "Sr12 Ta4 Co4 O28",
"formula_reduced": "Sr3TaCoO7",
"formula_anonymous": "ABC3D7",
"energy": -375.3206269,
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"updated_at": "2021-11-28T01:34:30.397000Z",
"spacegroup": 41
},
{
"id": "mp-1516692",
"created_at": "2022-09-04T14:39:29.671636Z",
"structure_string": "Ba1 Na1 Nd1 Fe1 O6\n1.0\n0.000000 -4.183206 -4.183206\n4.183206 0.000000 -4.183206\n4.183206 -4.183206 0.000000\nBa Na Nd Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Fe\n0.775668 0.224332 0.224332 O\n0.224332 0.775668 0.775668 O\n0.775668 0.224332 0.775668 O\n0.224332 0.775668 0.224332 O\n0.775668 0.775668 0.224332 O\n0.224332 0.224332 0.775668 O\n",
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"elements": [
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"density_atomic": 0.0683033884635271,
"volume": 146.40562093548021,
"volume_molar": 8.816752573286648,
"formula_full": "Ba1 Na1 Nd1 Fe1 O6",
"formula_reduced": "BaNaNdFeO6",
"formula_anonymous": "ABCDE6",
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"updated_at": "2021-11-28T01:34:23.237000Z",
"spacegroup": 216
},
{
"id": "mp-1519155",
"created_at": "2022-09-04T14:39:29.673494Z",
"structure_string": "Ba4 Ce4 Eu4 W4 O24\n1.0\n8.823897 0.000000 0.000000\n0.000000 8.806700 0.000000\n0.000000 0.000000 8.782735\nBa Ce Eu W O\n4 4 4 4 24\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.750580 0.748841 0.750462 Ce\n0.249420 0.251159 0.750462 Ce\n0.249420 0.748841 0.249538 Ce\n0.750580 0.251159 0.249538 Ce\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 0.000000 0.000000 Eu\n0.000000 0.500000 0.000000 Eu\n0.249257 0.250847 0.250423 W\n0.750743 0.749153 0.250423 W\n0.750743 0.250847 0.749577 W\n0.249257 0.749153 0.749577 W\n0.012573 0.211781 0.283466 O\n0.987427 0.788219 0.283466 O\n0.987427 0.211781 0.716534 O\n0.012573 0.788219 0.716534 O\n0.288004 0.016456 0.205724 O\n0.288004 0.983544 0.794276 O\n0.711996 0.983544 0.205724 O\n0.711996 0.016456 0.794276 O\n0.207531 0.287309 0.013375 O\n0.792469 0.287309 0.986625 O\n0.207531 0.712691 0.986625 O\n0.792469 0.712691 0.013375 O\n0.487835 0.292022 0.212032 O\n0.512165 0.707978 0.212032 O\n0.512165 0.292022 0.787968 O\n0.487835 0.707978 0.787968 O\n0.212431 0.483655 0.292634 O\n0.212431 0.516345 0.707366 O\n0.787569 0.516345 0.292634 O\n0.787569 0.483655 0.707366 O\n0.289371 0.217201 0.485469 O\n0.710629 0.217201 0.514531 O\n0.289371 0.782799 0.514531 O\n0.710629 0.782799 0.485469 O\n",
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],
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"volume": 682.5011876194187,
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"formula_full": "Ba4 Ce4 Eu4 W4 O24",
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"spacegroup": 16
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{
"id": "mp-1176442",
"created_at": "2022-09-04T14:39:27.244881Z",
"structure_string": "Na12 Fe6 P6 C6 O42\n1.0\n5.248347 0.000000 0.000000\n0.055796 8.954159 0.000000\n0.002887 0.018716 19.595433\nNa Fe P C O\n12 6 6 6 42\ndirect\n0.235428 0.915615 0.920078 Na\n0.236066 0.918953 0.586395 Na\n0.219632 0.904002 0.248818 Na\n0.749264 0.735898 0.504857 Na\n0.748523 0.735054 0.838327 Na\n0.254423 0.263127 0.164143 Na\n0.250306 0.265589 0.341121 Na\n0.253909 0.261083 0.999065 Na\n0.251246 0.264069 0.671468 Na\n0.763067 0.078737 0.419685 Na\n0.763885 0.080867 0.753037 Na\n0.754058 0.065186 0.082906 Na\n0.217128 0.654478 0.746248 Fe\n0.217262 0.654520 0.412538 Fe\n0.212009 0.660185 0.082568 Fe\n0.782533 0.346068 0.912677 Fe\n0.783067 0.345630 0.579792 Fe\n0.782056 0.352245 0.249120 Fe\n0.292532 0.577651 0.248765 P\n0.288983 0.575464 0.582393 P\n0.288708 0.575799 0.916568 P\n0.711140 0.424557 0.749110 P\n0.712832 0.425878 0.082139 P\n0.711817 0.424069 0.416542 P\n0.270768 0.933939 0.417982 C\n0.270465 0.934168 0.751175 C\n0.269911 0.939070 0.083085 C\n0.729526 0.065736 0.584587 C\n0.731025 0.065140 0.917381 C\n0.728511 0.069897 0.250405 C\n0.704665 0.925030 0.912602 O\n0.702988 0.925629 0.579383 O\n0.698217 0.931807 0.250599 O\n0.045287 0.870437 0.419824 O\n0.045088 0.870519 0.753053 O\n0.046705 0.875833 0.082918 O\n0.464711 0.840734 0.419981 O\n0.464717 0.841218 0.753389 O\n0.465278 0.850668 0.082954 O\n0.237160 0.677159 0.644955 O\n0.240776 0.674725 0.979811 O\n0.224307 0.675357 0.853582 O\n0.234467 0.672788 0.185381 O\n0.224137 0.674067 0.519297 O\n0.230769 0.675286 0.311722 O\n0.872576 0.567937 0.752228 O\n0.872631 0.567413 0.419308 O\n0.874473 0.566821 0.082597 O\n0.576095 0.530587 0.578978 O\n0.575353 0.529547 0.912264 O\n0.574807 0.526859 0.249965 O\n0.424150 0.469737 0.745752 O\n0.424800 0.468567 0.412403 O\n0.420353 0.462728 0.083173 O\n0.126455 0.432352 0.918331 O\n0.133808 0.430120 0.250045 O\n0.128050 0.431914 0.585491 O\n0.762795 0.322417 0.811543 O\n0.775781 0.325981 0.686066 O\n0.769669 0.323752 0.019277 O\n0.762623 0.322031 0.478955 O\n0.780385 0.324214 0.353940 O\n0.774437 0.322519 0.145003 O\n0.536283 0.157595 0.919150 O\n0.535258 0.158499 0.586922 O\n0.535430 0.167582 0.250512 O\n0.956091 0.128891 0.919638 O\n0.954934 0.129209 0.586598 O\n0.956206 0.134502 0.249910 O\n0.297685 0.073909 0.413549 O\n0.296995 0.074182 0.746172 O\n0.291686 0.083161 0.083089 O\n",
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"formula_full": "Na12 Fe6 P6 C6 O42",
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{
"id": "mp-1206587",
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"structure_string": "Eu2 O6\n1.0\n3.212853 0.000000 0.000000\n0.000000 4.958702 0.000000\n0.000000 0.000000 6.488179\nEu O\n2 6\ndirect\n0.500000 0.374385 0.010674 Eu\n0.500000 0.625615 0.510674 Eu\n0.500000 0.097040 0.617277 O\n0.500000 0.902960 0.117277 O\n0.000000 0.960542 0.029953 O\n0.000000 0.039458 0.529953 O\n0.000000 0.473254 0.269896 O\n0.000000 0.526746 0.769896 O\n",
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"volume": 103.36694666500415,
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"formula_full": "Eu2 O6",
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{
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"structure_string": "Cr3 Ni1 P4\n1.0\n3.073360 0.000000 0.000000\n0.000000 5.336357 0.000000\n0.000000 0.010051 5.957828\nCr Ni P\n3 1 4\ndirect\n0.000000 0.008555 0.809052 Cr\n0.500000 0.493528 0.294631 Cr\n0.500000 0.993279 0.196542 Cr\n0.000000 0.506466 0.697387 Ni\n0.000000 0.693272 0.066203 P\n0.000000 0.184263 0.438458 P\n0.500000 0.307645 0.932361 P\n0.500000 0.812993 0.565367 P\n",
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{
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"structure_string": "Mg1 Fe8 O14 F2\n1.0\n-4.874050 4.709575 -2.925155\n5.144169 4.975402 -2.927120\n-0.132921 -4.848069 -2.934428\nMg Fe O F\n1 8 14 2\ndirect\n0.130415 0.635637 0.768352 Mg\n0.754448 0.233709 0.497720 Fe\n0.498399 0.997210 0.972738 Fe\n0.256177 0.234531 0.518081 Fe\n0.729992 0.782176 0.464232 Fe\n0.518363 0.454989 0.015672 Fe\n0.962447 0.028395 0.985329 Fe\n0.264152 0.754346 0.459356 Fe\n0.994709 0.483432 0.054807 Fe\n0.984889 0.172583 0.355375 O\n0.911187 0.232780 0.852203 O\n0.584053 0.249947 0.150755 O\n0.329472 0.013409 0.629676 O\n0.525726 0.325147 0.663528 O\n0.764502 0.574130 0.162160 O\n0.710966 0.910388 0.810336 O\n0.246953 0.414900 0.869888 O\n0.487433 0.660305 0.324621 O\n0.650031 0.975866 0.306975 O\n0.173777 0.506678 0.398322 O\n0.383366 0.756134 0.812147 O\n0.088910 0.745326 0.133768 O\n0.992137 0.837993 0.639713 O\n0.865672 0.508661 0.673727 F\n0.256639 0.085402 0.135282 F\n",
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{
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{
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}