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{
"id": "mp-695515",
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"structure_string": "Na13 Zr8 Si9 P3 O48\n1.0\n9.192073 0.000000 0.000000\n-4.562073 7.984234 0.000000\n-4.468987 -2.623371 15.377122\nNa Zr Si P O\n13 8 9 3 48\ndirect\n0.296927 0.743416 0.798894 Na\n0.096437 0.366514 0.599006 Na\n0.998593 0.997788 0.502880 Na\n0.597768 0.481246 0.869020 Na\n0.302892 0.244085 0.293919 Na\n0.394012 0.010692 0.630459 Na\n0.011503 0.562228 0.011358 Na\n0.915761 0.170683 0.916120 Na\n0.601193 0.983358 0.370319 Na\n0.705375 0.750378 0.696569 Na\n0.384382 0.510060 0.122289 Na\n0.906697 0.642248 0.405780 Na\n0.714881 0.258058 0.195485 Na\n0.153545 0.072872 0.721747 Zr\n0.644874 0.823061 0.972761 Zr\n0.158004 0.575309 0.221217 Zr\n0.358825 0.686830 0.530491 Zr\n0.641918 0.317104 0.472874 Zr\n0.849138 0.425309 0.776986 Zr\n0.346831 0.175290 0.032379 Zr\n0.853186 0.930551 0.277160 Zr\n0.249403 0.413489 0.880726 Si\n0.039563 0.670203 0.622388 Si\n0.461990 0.375216 0.629220 Si\n0.537068 0.127404 0.874002 Si\n0.246271 0.912143 0.380670 Si\n0.041276 0.173806 0.123008 Si\n0.753399 0.087600 0.618656 Si\n0.465020 0.878189 0.130259 Si\n0.539441 0.625346 0.371825 Si\n0.960235 0.830727 0.877889 P\n0.960255 0.329553 0.376709 P\n0.752328 0.586785 0.119520 P\n0.114615 0.954861 0.958017 O\n0.999951 0.597158 0.711151 O\n0.070825 0.425918 0.856996 O\n0.262701 0.337603 0.972122 O\n0.111479 0.451613 0.458738 O\n0.423303 0.600734 0.887416 O\n0.234733 0.285073 0.804119 O\n0.065887 0.860024 0.624063 O\n0.001987 0.098208 0.211477 O\n0.430893 0.530413 0.601332 O\n0.273897 0.214856 0.633266 O\n0.479691 0.194794 0.945546 O\n0.783576 0.814742 0.877718 O\n0.066666 0.922047 0.359049 O\n0.377129 0.052546 0.779283 O\n0.623328 0.450017 0.722942 O\n0.223095 0.676590 0.623635 O\n0.513985 0.299149 0.557752 O\n0.262069 0.838918 0.472928 O\n0.723261 0.289615 0.868457 O\n0.569048 0.969334 0.897948 O\n0.419113 0.098405 0.385713 O\n0.228376 0.779556 0.305378 O\n0.940094 0.652935 0.877766 O\n0.056212 0.359809 0.124299 O\n0.762380 0.214029 0.694350 O\n0.581985 0.899817 0.613169 O\n0.445483 0.040295 0.104420 O\n0.279100 0.715285 0.134663 O\n0.737804 0.159781 0.526194 O\n0.484382 0.696612 0.443204 O\n0.783517 0.317857 0.373151 O\n0.377476 0.554100 0.277855 O\n0.625598 0.946364 0.224100 O\n0.932147 0.077452 0.643009 O\n0.234006 0.200777 0.126147 O\n0.517827 0.802523 0.058722 O\n0.727007 0.785778 0.366930 O\n0.568084 0.466258 0.395424 O\n0.995149 0.898633 0.793642 O\n0.937259 0.149755 0.377260 O\n0.767492 0.710868 0.191421 O\n0.588115 0.410005 0.115750 O\n0.877953 0.539280 0.536413 O\n0.729406 0.648081 0.031210 O\n0.915686 0.566932 0.143445 O\n0.001988 0.398343 0.293875 O\n0.881254 0.040219 0.037455 O\n",
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"density": 3.1521861633427988,
"density_atomic": 0.07177335334376299,
"volume": 1128.5525369289269,
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"formula_full": "Na13 Zr8 Si9 P3 O48",
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},
{
"id": "mp-530411",
"created_at": "2022-09-04T14:39:58.067673Z",
"structure_string": "Cu12 Sn21 S48\n1.0\n3.716279 12.428505 0.000000\n-3.716279 12.428505 0.000000\n0.000000 9.101191 19.030465\nCu Sn S\n12 21 48\ndirect\n0.000494 0.000494 0.998781 Cu\n0.749206 0.749206 0.937156 Cu\n0.598896 0.598896 0.899842 Cu\n0.667014 0.667014 0.666798 Cu\n0.415729 0.415729 0.604017 Cu\n0.265668 0.265668 0.566239 Cu\n0.332313 0.332313 0.334324 Cu\n0.054457 0.054457 0.763509 Cu\n0.082355 0.082355 0.270602 Cu\n0.944612 0.944612 0.236314 Cu\n0.721149 0.721149 0.430259 Cu\n0.387952 0.387952 0.097127 Cu\n0.666686 0.168875 0.916740 Sn\n0.500755 0.500755 0.750797 Sn\n0.168875 0.666686 0.916740 Sn\n0.336578 0.336578 0.834148 Sn\n0.503054 0.993858 0.748449 Sn\n0.163619 0.163619 0.918196 Sn\n0.993858 0.503054 0.748449 Sn\n0.167490 0.167490 0.417287 Sn\n0.333380 0.835681 0.583274 Sn\n0.835681 0.333380 0.583274 Sn\n0.003348 0.003348 0.500736 Sn\n0.170505 0.660067 0.415514 Sn\n0.830209 0.830209 0.584829 Sn\n0.660067 0.170505 0.415514 Sn\n0.833772 0.833772 0.084455 Sn\n0.999334 0.502806 0.249764 Sn\n0.502806 0.999334 0.249764 Sn\n0.669975 0.669975 0.167606 Sn\n0.836395 0.327963 0.081547 Sn\n0.497444 0.497444 0.251824 Sn\n0.327963 0.836395 0.081547 Sn\n0.833879 0.833879 0.958516 S\n0.667867 0.667867 0.786535 S\n0.842044 0.319145 0.960622 S\n0.319145 0.842044 0.960622 S\n0.500542 0.500542 0.875121 S\n0.500581 0.500581 0.625157 S\n0.660899 0.173507 0.793393 S\n0.336019 0.336019 0.955865 S\n0.173507 0.660899 0.793393 S\n0.493437 0.007434 0.873299 S\n0.331403 0.331403 0.711399 S\n0.007434 0.493437 0.873299 S\n0.334509 0.334509 0.452659 S\n0.508483 0.986502 0.627107 S\n0.169077 0.169077 0.792319 S\n0.986502 0.508483 0.627107 S\n0.345327 0.822073 0.705440 S\n0.167227 0.167227 0.541776 S\n0.822073 0.345327 0.705440 S\n0.996433 0.996433 0.879680 S\n0.167199 0.167199 0.291762 S\n0.327755 0.840147 0.460050 S\n0.840147 0.327755 0.460050 S\n0.002671 0.002671 0.622472 S\n0.159946 0.674146 0.540259 S\n0.998145 0.998145 0.378247 S\n0.674146 0.159946 0.540259 S\n0.830772 0.830772 0.707652 S\n0.002230 0.002230 0.120851 S\n0.175770 0.655281 0.293965 S\n0.835975 0.835975 0.458851 S\n0.655281 0.175770 0.293965 S\n0.011874 0.488877 0.371996 S\n0.832682 0.832682 0.208148 S\n0.488877 0.011874 0.371996 S\n0.663145 0.663145 0.546488 S\n0.994582 0.506106 0.126495 S\n0.506106 0.994582 0.126495 S\n0.668937 0.668937 0.289372 S\n0.826983 0.341159 0.206570 S\n0.664942 0.664942 0.044542 S\n0.341159 0.826983 0.206570 S\n0.497767 0.497767 0.374934 S\n0.502593 0.502593 0.125841 S\n0.679067 0.154972 0.038911 S\n0.154972 0.679067 0.038911 S\n0.329729 0.329729 0.213545 S\n0.164549 0.164549 0.040638 S\n",
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"elements": [
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"volume": 1757.9503232246673,
"volume_molar": 13.06990653771166,
"formula_full": "Cu12 Sn21 S48",
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"spacegroup": 8
},
{
"id": "mp-530613",
"created_at": "2022-09-04T14:40:21.047160Z",
"structure_string": "Li4 Mg23 B54\n1.0\n1.532135 -2.653736 0.000000\n1.532135 2.653736 0.000000\n0.000000 0.000000 95.064461\nLi Mg B\n4 23 54\ndirect\n0.000000 0.000000 0.555566 Li\n0.000000 0.000000 0.333342 Li\n0.000000 0.000000 0.444434 Li\n0.000000 0.000000 0.666658 Li\n0.000000 0.000000 0.703272 Mg\n0.000000 0.000000 0.259382 Mg\n0.000000 0.000000 0.407805 Mg\n0.000000 0.000000 0.962978 Mg\n0.000000 0.000000 0.111110 Mg\n0.000000 0.000000 0.222290 Mg\n0.000000 0.000000 0.518887 Mg\n0.000000 0.000000 0.630039 Mg\n0.000000 0.000000 0.740618 Mg\n0.000000 0.000000 0.777710 Mg\n0.000000 0.000000 0.814786 Mg\n0.000000 0.000000 0.851881 Mg\n0.000000 0.000000 0.888890 Mg\n0.000000 0.000000 0.925933 Mg\n0.000000 0.000000 0.000000 Mg\n0.000000 0.000000 0.037022 Mg\n0.000000 0.000000 0.074067 Mg\n0.000000 0.000000 0.148119 Mg\n0.000000 0.000000 0.185214 Mg\n0.000000 0.000000 0.296728 Mg\n0.000000 0.000000 0.369961 Mg\n0.000000 0.000000 0.481113 Mg\n0.000000 0.000000 0.592195 Mg\n0.333333 0.666667 0.722048 B\n0.333333 0.666667 0.796240 B\n0.333333 0.666667 0.759140 B\n0.333333 0.666667 0.870393 B\n0.333333 0.666667 0.833327 B\n0.333333 0.666667 0.907421 B\n0.333333 0.666667 0.944463 B\n0.333333 0.666667 0.981486 B\n0.333333 0.666667 0.018514 B\n0.333333 0.666667 0.055537 B\n0.333333 0.666667 0.092579 B\n0.333333 0.666667 0.129607 B\n0.333333 0.666667 0.203760 B\n0.333333 0.666667 0.166673 B\n0.333333 0.666667 0.277952 B\n0.333333 0.666667 0.240860 B\n0.333333 0.666667 0.315081 B\n0.333333 0.666667 0.388845 B\n0.333333 0.666667 0.351598 B\n0.333333 0.666667 0.426137 B\n0.333333 0.666667 0.500000 B\n0.333333 0.666667 0.462808 B\n0.333333 0.666667 0.573863 B\n0.333333 0.666667 0.537192 B\n0.333333 0.666667 0.611155 B\n0.333333 0.666667 0.648402 B\n0.333333 0.666667 0.684919 B\n0.666667 0.333333 0.722048 B\n0.666667 0.333333 0.759140 B\n0.666667 0.333333 0.796240 B\n0.666667 0.333333 0.833327 B\n0.666667 0.333333 0.870393 B\n0.666667 0.333333 0.907421 B\n0.666667 0.333333 0.981486 B\n0.666667 0.333333 0.018514 B\n0.666667 0.333333 0.944463 B\n0.666667 0.333333 0.055537 B\n0.666667 0.333333 0.092579 B\n0.666667 0.333333 0.129607 B\n0.666667 0.333333 0.166673 B\n0.666667 0.333333 0.203760 B\n0.666667 0.333333 0.240860 B\n0.666667 0.333333 0.277952 B\n0.666667 0.333333 0.315081 B\n0.666667 0.333333 0.351598 B\n0.666667 0.333333 0.388845 B\n0.666667 0.333333 0.426137 B\n0.666667 0.333333 0.462808 B\n0.666667 0.333333 0.500000 B\n0.666667 0.333333 0.537192 B\n0.666667 0.333333 0.573863 B\n0.666667 0.333333 0.611155 B\n0.666667 0.333333 0.648402 B\n0.666667 0.333333 0.684919 B\n",
"nsites": 81,
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],
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},
{
"id": "mp-734733",
"created_at": "2022-09-04T14:41:04.183213Z",
"structure_string": "Ca19 Mg8 H54\n1.0\n-6.096433 6.096433 6.096433\n6.096433 -6.096433 6.096433\n6.096433 6.096433 -6.096433\nCa Mg H\n19 8 54\ndirect\n0.313467 0.967260 0.653793 Ca\n0.686533 0.032740 0.346207 Ca\n0.313467 0.659674 0.346207 Ca\n0.686533 0.340326 0.653793 Ca\n0.653793 0.313467 0.967260 Ca\n0.346207 0.686533 0.032740 Ca\n0.346207 0.313467 0.659674 Ca\n0.653793 0.686533 0.340326 Ca\n0.967260 0.653793 0.313467 Ca\n0.032740 0.346207 0.686533 Ca\n0.659674 0.346207 0.313467 Ca\n0.340326 0.653793 0.686533 Ca\n0.330774 0.000000 0.330774 Ca\n0.669226 0.000000 0.669226 Ca\n0.330774 0.330774 0.000000 Ca\n0.669226 0.669226 0.000000 Ca\n0.000000 0.330774 0.330774 Ca\n0.000000 0.669226 0.669226 Ca\n0.000000 0.000000 0.000000 Ca\n0.315836 0.000000 0.000000 Mg\n0.000000 0.000000 0.315836 Mg\n0.000000 0.315836 0.000000 Mg\n0.684164 0.684164 0.684164 Mg\n0.684164 0.000000 0.000000 Mg\n0.000000 0.000000 0.684164 Mg\n0.000000 0.684164 0.000000 Mg\n0.315836 0.315836 0.315836 Mg\n0.422591 0.941894 0.140592 H\n0.198699 0.058106 0.480697 H\n0.801301 0.281998 0.859408 H\n0.577409 0.718002 0.519303 H\n0.140592 0.422591 0.941894 H\n0.480697 0.198699 0.058106 H\n0.859408 0.801301 0.281998 H\n0.519303 0.577409 0.718002 H\n0.941894 0.140592 0.422591 H\n0.058106 0.480697 0.198699 H\n0.281998 0.859408 0.801301 H\n0.718002 0.519303 0.577409 H\n0.577409 0.058106 0.859408 H\n0.801301 0.941894 0.519303 H\n0.198699 0.718002 0.140592 H\n0.422591 0.281998 0.480697 H\n0.859408 0.577409 0.058106 H\n0.519303 0.801301 0.941894 H\n0.140592 0.198699 0.718002 H\n0.480697 0.422591 0.281998 H\n0.058106 0.859408 0.577409 H\n0.941894 0.519303 0.801301 H\n0.718002 0.140592 0.198699 H\n0.281998 0.480697 0.422591 H\n0.396640 0.215815 0.819174 H\n0.603360 0.784185 0.180826 H\n0.396640 0.577466 0.180826 H\n0.603360 0.422534 0.819174 H\n0.819174 0.396640 0.215815 H\n0.180826 0.603360 0.784185 H\n0.180826 0.396640 0.577466 H\n0.819174 0.603360 0.422534 H\n0.215815 0.819174 0.396640 H\n0.784185 0.180826 0.603360 H\n0.577466 0.180826 0.396640 H\n0.422534 0.819174 0.603360 H\n0.172535 0.062474 0.889939 H\n0.827465 0.937526 0.110061 H\n0.172535 0.282596 0.110061 H\n0.827465 0.717404 0.889939 H\n0.889939 0.172535 0.062474 H\n0.110061 0.827465 0.937526 H\n0.110061 0.172535 0.282596 H\n0.889939 0.827465 0.717404 H\n0.062474 0.889939 0.172535 H\n0.937526 0.110061 0.827465 H\n0.282596 0.110061 0.172535 H\n0.717404 0.889939 0.827465 H\n0.614349 0.500000 0.114349 H\n0.385651 0.500000 0.885651 H\n0.114349 0.614349 0.500000 H\n0.885651 0.385651 0.500000 H\n0.500000 0.114349 0.614349 H\n0.500000 0.885651 0.385651 H\n",
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},
{
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