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{
"id": "mp-1227339",
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{
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"structure_string": "Li12 Co8 P12 O48\n1.0\n8.755157 0.000000 0.000000\n0.000000 8.450388 0.000000\n0.000000 8.101199 11.999326\nLi Co P O\n12 8 12 48\ndirect\n0.989685 0.782880 0.156550 Li\n0.412068 0.113203 0.806797 Li\n0.720112 0.493230 0.322954 Li\n0.220112 0.506770 0.177046 Li\n0.912068 0.886797 0.693203 Li\n0.489685 0.217120 0.343450 Li\n0.510315 0.782880 0.656550 Li\n0.087932 0.113203 0.306797 Li\n0.779888 0.493230 0.822954 Li\n0.279888 0.506770 0.677046 Li\n0.587932 0.886797 0.193203 Li\n0.010315 0.217120 0.843450 Li\n0.474562 0.156463 0.600469 Co\n0.974562 0.843537 0.899531 Co\n0.035419 0.359891 0.394293 Co\n0.535419 0.640109 0.105707 Co\n0.464581 0.359891 0.894293 Co\n0.964581 0.640109 0.605707 Co\n0.025438 0.156463 0.100469 Co\n0.525438 0.843537 0.399531 Co\n0.251054 0.951284 0.008108 P\n0.118455 0.235268 0.650035 P\n0.390051 0.534721 0.351141 P\n0.618455 0.764732 0.849965 P\n0.890051 0.465279 0.148859 P\n0.751054 0.048716 0.491892 P\n0.248946 0.951284 0.508108 P\n0.109949 0.534721 0.851141 P\n0.381545 0.235268 0.150035 P\n0.609949 0.465279 0.648859 P\n0.881545 0.764732 0.349965 P\n0.748946 0.048716 0.991892 P\n0.607922 0.342772 0.601009 O\n0.627367 0.893188 0.056559 O\n0.834551 0.039375 0.901409 O\n0.919668 0.626139 0.313693 O\n0.139631 0.983264 0.914547 O\n0.295362 0.210010 0.663751 O\n0.079175 0.336075 0.524686 O\n0.508434 0.620253 0.252161 O\n0.231223 0.519808 0.310758 O\n0.321335 0.748902 0.064746 O\n0.028347 0.048673 0.720087 O\n0.452133 0.327423 0.435790 O\n0.528347 0.951327 0.779913 O\n0.952133 0.672577 0.064210 O\n0.821335 0.251098 0.435254 O\n0.731223 0.480192 0.189242 O\n0.579175 0.663925 0.975314 O\n0.795362 0.789990 0.836249 O\n0.008434 0.379747 0.247839 O\n0.639631 0.016736 0.585453 O\n0.334551 0.960625 0.598591 O\n0.107922 0.657228 0.898991 O\n0.419668 0.373861 0.186307 O\n0.127367 0.106812 0.443441 O\n0.872633 0.893188 0.556559 O\n0.580332 0.626139 0.813693 O\n0.892078 0.342772 0.101009 O\n0.665449 0.039375 0.401409 O\n0.360369 0.983264 0.414547 O\n0.991566 0.620253 0.752161 O\n0.204638 0.210010 0.163751 O\n0.420825 0.336075 0.024686 O\n0.268777 0.519808 0.810758 O\n0.178665 0.748902 0.564746 O\n0.047867 0.327423 0.935790 O\n0.471653 0.048673 0.220087 O\n0.547867 0.672577 0.564210 O\n0.971653 0.951327 0.279913 O\n0.678665 0.251098 0.935254 O\n0.768777 0.480192 0.689242 O\n0.491566 0.379747 0.747839 O\n0.920825 0.663925 0.475314 O\n0.704638 0.789990 0.336249 O\n0.860369 0.016736 0.085453 O\n0.080332 0.373861 0.686307 O\n0.165449 0.960625 0.098591 O\n0.372633 0.106812 0.943441 O\n0.392078 0.657228 0.398991 O\n",
"nsites": 80,
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"elements": [
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"P",
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],
"chemical_system": "Co-Li-O-P",
"density": 3.1693570121465204,
"density_atomic": 0.09011405776299719,
"volume": 887.7638182757513,
"volume_molar": 6.682798344114544,
"formula_full": "Li12 Co8 P12 O48",
"formula_reduced": "Li3Co2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -564.5726710600001,
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"spacegroup": 14
},
{
"id": "mp-505055",
"created_at": "2022-09-04T14:45:14.887468Z",
"structure_string": "Na6 B10 Pt18\n1.0\n2.808339 -5.761585 0.000000\n2.808339 5.761585 0.000000\n0.000000 0.000000 15.277850\nNa B Pt\n6 10 18\ndirect\n0.314048 0.685952 0.750000 Na\n0.685952 0.314048 0.250000 Na\n0.558954 0.441046 0.086730 Na\n0.441046 0.558954 0.913270 Na\n0.441046 0.558954 0.586730 Na\n0.558954 0.441046 0.413270 Na\n0.944157 0.055843 0.146543 B\n0.055843 0.944157 0.853457 B\n0.055843 0.944157 0.646543 B\n0.944157 0.055843 0.353457 B\n0.189581 0.810419 0.027779 B\n0.810419 0.189581 0.972221 B\n0.810419 0.189581 0.527779 B\n0.189581 0.810419 0.472221 B\n0.727502 0.272498 0.750000 B\n0.272498 0.727502 0.250000 B\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.659399 0.833346 0.250000 Pt\n0.833346 0.659399 0.750000 Pt\n0.340601 0.166654 0.750000 Pt\n0.166654 0.340601 0.250000 Pt\n0.127786 0.872214 0.156977 Pt\n0.872214 0.127786 0.843023 Pt\n0.872214 0.127786 0.656977 Pt\n0.127786 0.872214 0.343023 Pt\n0.568413 0.936345 0.078971 Pt\n0.936345 0.568413 0.921029 Pt\n0.431587 0.063655 0.578971 Pt\n0.063655 0.431587 0.421029 Pt\n0.431587 0.063655 0.921029 Pt\n0.063655 0.431587 0.078971 Pt\n0.568413 0.936345 0.421029 Pt\n0.936345 0.568413 0.578971 Pt\n",
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"elements": [
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"B",
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],
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"density_atomic": 0.06876939048295527,
"volume": 494.40601059896,
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"formula_full": "Na6 B10 Pt18",
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"spacegroup": 63
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{
"id": "mp-1069288",
"created_at": "2022-09-04T14:45:14.889771Z",
"structure_string": "Mn1 Ga4\n1.0\n-2.808497 2.808497 2.808497\n2.808497 -2.808497 2.808497\n2.808497 2.808497 -2.808497\nMn Ga\n1 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n",
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"formula_full": "Mn1 Ga4",
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{
"id": "mp-1228964",
"created_at": "2022-09-04T14:45:14.894534Z",
"structure_string": "Al1 Ag1 P2 Se6\n1.0\n5.570318 3.213708 0.000000\n-5.570318 3.213708 0.000000\n0.000000 2.062289 7.092436\nAl Ag P Se\n1 1 2 6\ndirect\n0.332937 0.667063 0.000000 Al\n0.667016 0.332984 0.000000 Ag\n0.050516 0.050763 0.841466 P\n0.949237 0.949484 0.158534 P\n0.120804 0.433427 0.756268 Se\n0.391053 0.036186 0.755739 Se\n0.963814 0.608947 0.244261 Se\n0.566573 0.879196 0.243732 Se\n0.723335 0.765284 0.757111 Se\n0.234716 0.276665 0.242889 Se\n",
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"elements": [
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"formula_full": "Al1 Ag1 P2 Se6",
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{
"id": "mp-1076175",
"created_at": "2022-09-04T14:45:14.895319Z",
"structure_string": "Sr16 Ca16 Co28 Cu4 O80\n1.0\n0.000259 -0.007125 10.788740\n11.135277 -0.003691 0.000195\n-5.573055 15.619932 -5.403923\nSr Ca Co Cu O\n16 16 28 4 80\ndirect\n0.306889 0.562033 0.616061 Sr\n0.806476 0.061630 0.609828 Sr\n0.811514 0.562915 0.612626 Sr\n0.192909 0.435433 0.384683 Sr\n0.197606 0.443641 0.887634 Sr\n0.693855 0.435719 0.383205 Sr\n0.692809 0.935894 0.383844 Sr\n0.694156 0.936558 0.890054 Sr\n0.058727 0.297996 0.612995 Sr\n0.062577 0.801658 0.611668 Sr\n0.557286 0.302809 0.613393 Sr\n0.557116 0.804332 0.612414 Sr\n0.438254 0.197488 0.384824 Sr\n0.444831 0.196120 0.886869 Sr\n0.945949 0.196053 0.384306 Sr\n0.945333 0.202234 0.889838 Sr\n0.307639 0.067748 0.109414 Ca\n0.304741 0.056745 0.604484 Ca\n0.305583 0.569867 0.111983 Ca\n0.796726 0.064430 0.107313 Ca\n0.802923 0.566590 0.111768 Ca\n0.199264 0.932452 0.389747 Ca\n0.204559 0.933212 0.895626 Ca\n0.693957 0.440294 0.893898 Ca\n0.050318 0.292427 0.110052 Ca\n0.054395 0.794482 0.110977 Ca\n0.551504 0.287951 0.107117 Ca\n0.554147 0.792755 0.107775 Ca\n0.442620 0.708877 0.389677 Ca\n0.446880 0.705229 0.892968 Ca\n0.952130 0.704893 0.389144 Ca\n0.952106 0.711899 0.896461 Ca\n0.009342 0.004000 0.006635 Co\n0.004054 0.997633 0.496290 Co\n0.007021 0.503905 0.009628 Co\n0.004468 0.500828 0.502947 Co\n0.504934 0.998862 0.001759 Co\n0.501302 0.000262 0.497697 Co\n0.506340 0.499750 0.001689 Co\n0.502142 0.500304 0.503512 Co\n0.259315 0.254218 0.007808 Co\n0.254676 0.249893 0.506119 Co\n0.255964 0.751944 0.002056 Co\n0.255130 0.749874 0.500687 Co\n0.756545 0.254818 0.008244 Co\n0.749015 0.246840 0.493309 Co\n0.755204 0.749784 0.000885 Co\n0.751494 0.747589 0.493034 Co\n0.105127 0.086304 0.244179 Co\n0.115437 0.091817 0.753377 Co\n0.106495 0.595919 0.247110 Co\n0.604874 0.087220 0.243183 Co\n0.610493 0.099392 0.749863 Co\n0.606510 0.592962 0.245991 Co\n0.356340 0.410183 0.246309 Co\n0.352723 0.900206 0.245456 Co\n0.856238 0.407056 0.245469 Co\n0.858885 0.420587 0.757939 Co\n0.859649 0.898748 0.243576 Co\n0.868074 0.903985 0.752571 Co\n0.112862 0.605728 0.753495 Cu\n0.614434 0.607827 0.754462 Cu\n0.369498 0.406666 0.753337 Cu\n0.357877 0.903677 0.752776 Cu\n0.127943 0.119792 0.491148 O\n0.131391 0.133031 0.995144 O\n0.123210 0.623102 0.487046 O\n0.129927 0.634238 0.995751 O\n0.622313 0.127158 0.492552 O\n0.626007 0.126058 0.995315 O\n0.629984 0.630036 0.490555 O\n0.632924 0.626926 0.992590 O\n0.131515 0.392344 0.017969 O\n0.124662 0.380695 0.505365 O\n0.132458 0.889684 0.012689 O\n0.131605 0.876165 0.501155 O\n0.630812 0.388150 0.015327 O\n0.625455 0.382173 0.502734 O\n0.632507 0.882208 0.015481 O\n0.627770 0.877731 0.502579 O\n0.366408 0.111043 0.487919 O\n0.372899 0.111269 0.992265 O\n0.380827 0.617960 0.491230 O\n0.384960 0.616126 0.995241 O\n0.872760 0.117801 0.492506 O\n0.881822 0.113499 0.996550 O\n0.880457 0.614242 0.488213 O\n0.882079 0.610926 0.989871 O\n0.379653 0.378638 0.015820 O\n0.373341 0.374889 0.505704 O\n0.381399 0.875117 0.013106 O\n0.379592 0.876824 0.504494 O\n0.881065 0.383915 0.015166 O\n0.874920 0.375234 0.504290 O\n0.883776 0.872810 0.013486 O\n0.878323 0.868781 0.501123 O\n0.094881 0.101089 0.140311 O\n0.094333 0.085145 0.644186 O\n0.087359 0.607712 0.141371 O\n0.068532 0.585005 0.635394 O\n0.584098 0.099001 0.138381 O\n0.581195 0.092313 0.640905 O\n0.588667 0.606743 0.142085 O\n0.575239 0.584328 0.637394 O\n0.432569 0.407389 0.353921 O\n0.451513 0.409639 0.867735 O\n0.433933 0.899821 0.353691 O\n0.438917 0.904405 0.867849 O\n0.932589 0.403692 0.352419 O\n0.949364 0.400742 0.857808 O\n0.940741 0.900983 0.352632 O\n0.948740 0.900768 0.861160 O\n0.344257 0.289696 0.142607 O\n0.330220 0.291641 0.638376 O\n0.335382 0.787456 0.139723 O\n0.322591 0.798810 0.636748 O\n0.843449 0.287862 0.142349 O\n0.840918 0.307793 0.653323 O\n0.841609 0.782613 0.138521 O\n0.833726 0.800013 0.642352 O\n0.180430 0.196286 0.351079 O\n0.192244 0.209411 0.859179 O\n0.194263 0.701827 0.354540 O\n0.198450 0.707135 0.869300 O\n0.682892 0.193522 0.352201 O\n0.683074 0.211868 0.857399 O\n0.695677 0.695207 0.355859 O\n0.700453 0.704880 0.867826 O\n0.424446 0.055753 0.239943 O\n0.435937 0.054103 0.742385 O\n0.426110 0.572578 0.248238 O\n0.446948 0.569913 0.760946 O\n0.923081 0.056242 0.236922 O\n0.939031 0.061734 0.751150 O\n0.926510 0.570474 0.247720 O\n0.927010 0.575496 0.761886 O\n0.173705 0.432793 0.238906 O\n0.198270 0.454153 0.749790 O\n0.173412 0.925797 0.246957 O\n0.184843 0.935795 0.762011 O\n0.672472 0.429052 0.236866 O\n0.693279 0.438358 0.760516 O\n0.678333 0.927233 0.238706 O\n0.693302 0.946029 0.754016 O\n",
"nsites": 144,
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"formula_full": "Sr16 Ca16 Co28 Cu4 O80",
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{
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"structure_string": "Cs1 Pb1 Cl3\n1.0\n5.733924 0.000000 0.000000\n0.000000 5.733924 0.000000\n0.000000 0.000000 5.733924\nCs Pb Cl\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.500000 0.500000 0.500000 Pb\n0.000000 0.500000 0.500000 Cl\n0.500000 0.000000 0.500000 Cl\n0.500000 0.500000 0.000000 Cl\n",
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{
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"formula_full": "Ca9 Si6 O32",
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},
{
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"structure_string": "Rb2 In2 Br6\n1.0\n6.997243 -4.046253 0.000000\n6.997243 4.046253 0.000000\n4.657441 0.000000 6.606196\nRb In Br\n2 2 6\ndirect\n0.730474 0.730474 0.730474 Rb\n0.230474 0.230474 0.230473 Rb\n0.995799 0.995799 0.995799 In\n0.495799 0.495799 0.495799 In\n0.750924 0.184545 0.309759 Br\n0.184545 0.309759 0.750924 Br\n0.309759 0.750924 0.184545 Br\n0.809759 0.684545 0.250924 Br\n0.250924 0.809759 0.684545 Br\n0.684545 0.250924 0.809759 Br\n",
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"volume": 374.0773742733569,
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"formula_full": "Rb2 In2 Br6",
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{
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{
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"structure_string": "Co1 Cl2\n1.0\n1.763839 -3.055058 0.000000\n1.763839 3.055058 0.000000\n0.000000 0.000000 16.592893\nCo Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Co\n0.666667 0.333333 0.919467 Cl\n0.333333 0.666667 0.080533 Cl\n",
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"elements": [
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"volume": 178.8259368691953,
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{
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"created_at": "2022-09-04T14:45:13.435610Z",
"structure_string": "Li5 Mn2 Ni5 O12\n1.0\n4.422886 2.502311 0.000000\n-4.422886 2.502311 0.000000\n0.000000 1.790961 9.504644\nLi Mn Ni O\n5 2 5 12\ndirect\n0.834986 0.667141 0.258000 Li\n0.670165 0.836902 0.740683 Li\n0.332859 0.165014 0.742000 Li\n0.163098 0.329835 0.259317 Li\n0.084329 0.915671 0.500000 Li\n0.747053 0.252947 0.500000 Mn\n0.251310 0.748690 0.000000 Mn\n0.919834 0.080166 0.000000 Ni\n0.004385 0.511287 0.743416 Ni\n0.488713 0.995615 0.256584 Ni\n0.582995 0.417005 0.000000 Ni\n0.416911 0.583089 0.500000 Ni\n0.026481 0.223020 0.619942 O\n0.776980 0.973519 0.380058 O\n0.885934 0.386178 0.115655 O\n0.613822 0.114066 0.884345 O\n0.710214 0.522210 0.619342 O\n0.477790 0.289786 0.380658 O\n0.523745 0.708910 0.118217 O\n0.291090 0.476255 0.881783 O\n0.395897 0.891247 0.618294 O\n0.108753 0.604103 0.381706 O\n0.212214 0.019558 0.119505 O\n0.980442 0.787786 0.880495 O\n",
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]
}