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{
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{
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{
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"structure_string": "Ti3 Nb6 O21\n1.0\n1.929018 10.420200 0.000000\n-1.929018 10.420200 0.000000\n0.000000 6.185213 10.374596\nTi Nb O\n3 6 21\ndirect\n0.706739 0.706739 0.361281 Ti\n0.300164 0.300164 0.633706 Ti\n0.922837 0.922837 0.631988 Ti\n0.818033 0.818033 0.995655 Nb\n0.185200 0.185200 0.993842 Nb\n0.118117 0.118117 0.626603 Nb\n0.883768 0.883768 0.372730 Nb\n0.999888 0.999888 0.998337 Nb\n0.076083 0.076083 0.369744 Nb\n0.950629 0.950629 0.197757 O\n0.050111 0.050111 0.804023 O\n0.626933 0.626933 0.578719 O\n0.372580 0.372580 0.421513 O\n0.289777 0.289777 0.004883 O\n0.708748 0.708748 0.998580 O\n0.098984 0.098984 0.987169 O\n0.899916 0.899916 0.017422 O\n0.750699 0.750699 0.194088 O\n0.248373 0.248373 0.806134 O\n0.825758 0.825758 0.595404 O\n0.173369 0.173369 0.403594 O\n0.974228 0.974228 0.418944 O\n0.021605 0.021605 0.583031 O\n0.124768 0.124768 0.189906 O\n0.873791 0.873791 0.811220 O\n0.399568 0.399568 0.626949 O\n0.598346 0.598346 0.376740 O\n0.500101 0.500101 0.001396 O\n0.209743 0.209743 0.619943 O\n0.791144 0.791144 0.378697 O\n",
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{
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"created_at": "2022-09-04T14:46:59.389008Z",
"structure_string": "K2 La2 Mo2 O10\n1.0\n5.868230 0.000000 0.000000\n0.000000 5.868230 0.000000\n0.000000 0.000000 8.158195\nK La Mo O\n2 2 2 10\ndirect\n0.500000 0.500000 0.000000 K\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 La\n0.500000 0.500000 0.500000 La\n0.000000 0.500000 0.741421 Mo\n0.500000 0.000000 0.258579 Mo\n0.000000 0.500000 0.960239 O\n0.500000 0.000000 0.039761 O\n0.779930 0.720070 0.672915 O\n0.220070 0.279930 0.672915 O\n0.720070 0.779930 0.327085 O\n0.220070 0.720070 0.672915 O\n0.779930 0.279930 0.672915 O\n0.720070 0.220070 0.327085 O\n0.279930 0.220070 0.327085 O\n0.279930 0.779930 0.327085 O\n",
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"structure_string": "Ca12 Al16 Co4 O40\n1.0\n5.250425 0.004393 -0.001615\n-0.013702 11.596849 0.017635\n0.010537 -0.027834 16.663268\nCa Al Co O\n12 16 4 40\ndirect\n0.378245 0.622501 0.072890 Ca\n0.742892 0.022784 0.588791 Ca\n0.713316 0.290523 0.712722 Ca\n0.619526 0.121987 0.926702 Ca\n0.709631 0.790850 0.786909 Ca\n0.255418 0.021689 0.087763 Ca\n0.255573 0.523434 0.411456 Ca\n0.377782 0.124165 0.428272 Ca\n0.284319 0.791394 0.287071 Ca\n0.290735 0.291947 0.212665 Ca\n0.741780 0.521335 0.911845 Ca\n0.623029 0.622783 0.572302 Ca\n0.034158 0.561584 0.742334 Al\n0.338699 0.321143 0.018009 Al\n0.130826 0.790674 0.676520 Al\n0.130450 0.290533 0.824205 Al\n0.339535 0.822495 0.483031 Al\n0.037932 0.061406 0.757933 Al\n0.870628 0.291745 0.323465 Al\n0.663636 0.323514 0.517332 Al\n0.967670 0.062264 0.257813 Al\n0.862644 0.963849 0.422388 Al\n0.859557 0.463978 0.078654 Al\n0.140769 0.463699 0.578376 Al\n0.867521 0.791299 0.175603 Al\n0.660017 0.821340 0.981704 Al\n0.139090 0.963696 0.920922 Al\n0.961876 0.561817 0.241851 Al\n0.205587 0.723650 0.874919 Co\n0.793233 0.224228 0.125187 Co\n0.788105 0.726479 0.373984 Co\n0.210724 0.225353 0.625902 Co\n0.696395 0.298763 0.413470 O\n0.303386 0.296351 0.914346 O\n0.678324 0.754658 0.259741 O\n0.307221 0.797703 0.586926 O\n0.976302 0.053059 0.987562 O\n0.263446 0.014530 0.829153 O\n0.736399 0.514783 0.170599 O\n0.929945 0.341927 0.585833 O\n0.257501 0.513423 0.671019 O\n0.433723 0.934880 0.971866 O\n0.694861 0.796655 0.085403 O\n0.025444 0.052676 0.489396 O\n0.564632 0.434917 0.027904 O\n0.053350 0.635107 0.329910 O\n0.747458 0.013473 0.329638 O\n0.073116 0.343039 0.086524 O\n0.976081 0.551742 0.511407 O\n0.504024 0.198033 0.556823 O\n0.500453 0.695653 0.943008 O\n0.112785 0.677721 0.177819 O\n0.565352 0.936425 0.472447 O\n0.062501 0.135335 0.170065 O\n0.945276 0.418358 0.793830 O\n0.683750 0.252424 0.239504 O\n0.498490 0.195732 0.056913 O\n0.884360 0.677879 0.677664 O\n0.437481 0.437188 0.527830 O\n0.497341 0.696835 0.443535 O\n0.885359 0.176915 0.822056 O\n0.021853 0.553372 0.011882 O\n0.316373 0.750986 0.760681 O\n0.947144 0.918816 0.707275 O\n0.072707 0.841895 0.414925 O\n0.925369 0.842783 0.912986 O\n0.117487 0.179137 0.322264 O\n0.319687 0.252915 0.740298 O\n0.054332 0.419782 0.292417 O\n0.936970 0.634442 0.829908 O\n0.053991 0.919090 0.205585 O\n0.944426 0.134455 0.670066 O\n",
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"elements": [
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],
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"density": 2.9268819907120336,
"density_atomic": 0.07096369794023644,
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"volume_molar": 8.486227373708276,
"formula_full": "Ca12 Al16 Co4 O40",
"formula_reduced": "Ca3Al4CoO10",
"formula_anonymous": "AB3C4D10",
"energy": -528.68943999,
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"updated_at": "2021-11-28T01:37:44.325000Z",
"spacegroup": 4
},
{
"id": "mp-1100657",
"created_at": "2022-09-04T14:46:58.681887Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n1.439712 19.469589 0.000000\n-1.439712 19.469589 0.000000\n0.000000 0.165743 5.170425\nLi Mn Co O\n9 2 5 16\ndirect\n0.439120 0.439120 0.177122 Li\n0.314437 0.314437 0.558524 Li\n0.185308 0.185308 0.939000 Li\n0.058978 0.058978 0.334302 Li\n0.941105 0.941105 0.668392 Li\n0.813930 0.813930 0.060585 Li\n0.685869 0.685869 0.438052 Li\n0.561133 0.561133 0.822575 Li\n0.500016 0.500016 0.500205 Li\n0.000172 0.000172 0.000821 Mn\n0.749844 0.749844 0.749608 Mn\n0.875588 0.875588 0.372670 Co\n0.624672 0.624672 0.127718 Co\n0.375157 0.375157 0.871997 Co\n0.249870 0.249870 0.249880 Co\n0.124728 0.124728 0.626723 Co\n0.472562 0.472562 0.857805 O\n0.345609 0.345609 0.219140 O\n0.221183 0.221183 0.617524 O\n0.097092 0.097092 0.977711 O\n0.970857 0.970857 0.310203 O\n0.845623 0.845623 0.715077 O\n0.722324 0.722324 0.118107 O\n0.596551 0.596551 0.476136 O\n0.403900 0.403900 0.528878 O\n0.278741 0.278741 0.882621 O\n0.154281 0.154281 0.278935 O\n0.029327 0.029327 0.689970 O\n0.902964 0.902964 0.026957 O\n0.777475 0.777475 0.381300 O\n0.653930 0.653930 0.778687 O\n0.527653 0.527653 0.142775 O\n",
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],
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"density_atomic": 0.11039803201176786,
"volume": 289.86023950670574,
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"formula_full": "Li9 Mn2 Co5 O16",
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},
{
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"structure_string": "Li2 Ni2 P2\n1.0\n3.737380 0.000000 0.000000\n0.000000 3.737380 0.000000\n0.000000 0.000000 5.800367\nLi Ni P\n2 2 2\ndirect\n0.000000 0.500000 0.337043 Li\n0.500000 0.000000 0.662957 Li\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.500000 0.780447 P\n0.500000 0.000000 0.219553 P\n",
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]
}