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{
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{
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"structure_string": "Pr4 Al38 Co12\n1.0\n6.043888 8.813772 0.000000\n-6.043888 8.813772 0.000000\n0.000000 1.984182 7.984293\nPr Al Co\n4 38 12\ndirect\n0.720776 0.720776 0.257481 Pr\n0.279224 0.279224 0.742519 Pr\n0.719986 0.719986 0.771624 Pr\n0.280014 0.280014 0.228376 Pr\n0.169466 0.830534 0.000000 Al\n0.185257 0.521467 0.447950 Al\n0.918396 0.918396 0.647560 Al\n0.275743 0.049969 0.047198 Al\n0.537806 0.187911 0.943795 Al\n0.435081 0.669336 0.845361 Al\n0.330053 0.562397 0.648690 Al\n0.001132 0.502323 0.761603 Al\n0.521467 0.185257 0.447950 Al\n0.703807 0.937034 0.465110 Al\n0.062966 0.296193 0.534890 Al\n0.478533 0.814743 0.552050 Al\n0.296193 0.062966 0.534890 Al\n0.998868 0.497677 0.238397 Al\n0.812089 0.462194 0.056205 Al\n0.937034 0.703807 0.465110 Al\n0.437603 0.669947 0.351310 Al\n0.669336 0.435081 0.845361 Al\n0.497677 0.998868 0.238397 Al\n0.502323 0.001132 0.761603 Al\n0.950031 0.724257 0.952802 Al\n0.148451 0.799733 0.363867 Al\n0.799733 0.148451 0.363867 Al\n0.086491 0.086491 0.817639 Al\n0.564919 0.330664 0.154639 Al\n0.913509 0.913509 0.182361 Al\n0.049969 0.275743 0.047198 Al\n0.851549 0.200267 0.636133 Al\n0.724257 0.950031 0.952802 Al\n0.830534 0.169466 0.000000 Al\n0.462194 0.812089 0.056205 Al\n0.330664 0.564919 0.154639 Al\n0.187911 0.537806 0.943795 Al\n0.814743 0.478533 0.552050 Al\n0.562397 0.330053 0.648690 Al\n0.669947 0.437603 0.351310 Al\n0.081604 0.081604 0.352440 Al\n0.200267 0.851549 0.636133 Al\n0.561342 0.561342 0.594628 Co\n0.438466 0.438466 0.905877 Co\n0.079460 0.680920 0.189062 Co\n0.438658 0.438658 0.405372 Co\n0.082444 0.685448 0.672761 Co\n0.920540 0.319080 0.810938 Co\n0.561534 0.561534 0.094123 Co\n0.680920 0.079460 0.189062 Co\n0.685448 0.082444 0.672761 Co\n0.917556 0.314552 0.327239 Co\n0.319080 0.920540 0.810938 Co\n0.314552 0.917556 0.327239 Co\n",
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{
"id": "mp-887528",
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"structure_string": "Na16 Co10 O28\n1.0\n10.322116 0.000000 0.000000\n-1.899037 8.042410 0.000000\n-2.012630 -3.811441 7.286590\nNa Co O\n16 10 28\ndirect\n0.666069 0.012144 0.441971 Na\n0.000000 0.000000 0.000000 Na\n0.647754 0.156611 0.151208 Na\n0.364594 0.160365 0.295939 Na\n0.015342 0.107379 0.372672 Na\n0.416385 0.297162 0.709121 Na\n0.474450 0.382090 0.103519 Na\n0.123935 0.432102 0.560612 Na\n0.500000 0.500000 0.500000 Na\n0.876065 0.567898 0.439388 Na\n0.525550 0.617910 0.896481 Na\n0.583615 0.702838 0.290879 Na\n0.984658 0.892621 0.627328 Na\n0.635406 0.839635 0.704061 Na\n0.352246 0.843389 0.848792 Na\n0.333931 0.987856 0.558029 Na\n0.747636 0.170813 0.862952 Co\n0.066445 0.225821 0.794374 Co\n0.765564 0.338922 0.609999 Co\n0.105302 0.333248 0.169233 Co\n0.836444 0.471298 0.033806 Co\n0.163556 0.528702 0.966194 Co\n0.894698 0.666752 0.830767 Co\n0.234436 0.661078 0.390001 Co\n0.933555 0.774179 0.205626 Co\n0.252364 0.829187 0.137048 Co\n0.567764 0.022816 0.837020 O\n0.856570 0.064745 0.749908 O\n0.603917 0.190382 0.628681 O\n0.911018 0.240356 0.566376 O\n0.167873 0.125330 0.693656 O\n0.900800 0.181965 0.104703 O\n0.661535 0.308240 0.978962 O\n0.962512 0.352158 0.927335 O\n0.642952 0.349664 0.390898 O\n0.196698 0.228503 0.041114 O\n0.234775 0.311288 0.392909 O\n0.989393 0.528488 0.737020 O\n0.713352 0.483821 0.790832 O\n0.254578 0.409804 0.853283 O\n0.745422 0.590196 0.146717 O\n0.286648 0.516179 0.209168 O\n0.010607 0.471512 0.262980 O\n0.765225 0.688712 0.607091 O\n0.803302 0.771497 0.958886 O\n0.357048 0.650336 0.609102 O\n0.037488 0.647842 0.072665 O\n0.338465 0.691760 0.021038 O\n0.099200 0.818035 0.895297 O\n0.832127 0.874670 0.306344 O\n0.088982 0.759644 0.433624 O\n0.396083 0.809618 0.371319 O\n0.143430 0.935255 0.250092 O\n0.432236 0.977184 0.162980 O\n",
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{
"id": "mp-760229",
"created_at": "2022-09-04T14:46:53.563576Z",
"structure_string": "Li12 Mn6 F36\n1.0\n8.467843 0.000000 0.000000\n4.058427 7.441460 0.000000\n0.736925 0.554298 10.085997\nLi Mn F\n12 6 36\ndirect\n0.474303 0.854872 0.456010 Li\n0.376070 0.687006 0.963661 Li\n0.333620 0.622627 0.530408 Li\n0.992228 0.715137 0.769106 Li\n0.984395 0.294010 0.229491 Li\n0.813214 0.194787 0.745983 Li\n0.639834 0.328900 0.036080 Li\n0.111401 0.543058 0.049949 Li\n0.546778 0.128456 0.552545 Li\n0.047522 0.354433 0.565084 Li\n0.725597 0.992350 0.273681 Li\n0.356902 0.048604 0.060770 Li\n0.664972 0.667239 0.707144 Mn\n0.004076 0.994680 0.496962 Mn\n0.663754 0.665660 0.206472 Mn\n0.997372 0.000813 0.000187 Mn\n0.336324 0.332746 0.797084 Mn\n0.331903 0.334961 0.295768 Mn\n0.927107 0.933750 0.661114 F\n0.925994 0.925408 0.155987 F\n0.584923 0.888593 0.609872 F\n0.760690 0.739889 0.829471 F\n0.586055 0.884905 0.113329 F\n0.729344 0.764766 0.333591 F\n0.233138 0.915369 0.553509 F\n0.886189 0.584496 0.617096 F\n0.451378 0.751277 0.801816 F\n0.230417 0.914510 0.055822 F\n0.889446 0.575048 0.122777 F\n0.447146 0.749031 0.298629 F\n0.565612 0.608241 0.572362 F\n0.080344 0.768248 0.938492 F\n0.741187 0.443519 0.791961 F\n0.582772 0.576220 0.076945 F\n0.089183 0.768576 0.443905 F\n0.751120 0.449171 0.299661 F\n0.246067 0.553556 0.699439 F\n0.922636 0.219324 0.567861 F\n0.407994 0.426775 0.929951 F\n0.251056 0.547474 0.199340 F\n0.921350 0.222226 0.068585 F\n0.417703 0.403961 0.427863 F\n0.557820 0.250296 0.705069 F\n0.115754 0.424252 0.884222 F\n0.768875 0.097759 0.937042 F\n0.551051 0.242963 0.198817 F\n0.116916 0.405281 0.387041 F\n0.773878 0.066213 0.437809 F\n0.267921 0.245869 0.663783 F\n0.413801 0.121551 0.892876 F\n0.235543 0.261560 0.165051 F\n0.426369 0.108546 0.386974 F\n0.059269 0.075644 0.841798 F\n0.066269 0.078900 0.341248 F\n",
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{
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{
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"structure_string": "Na9 Cr6 P6 O24 F9\n1.0\n6.430403 0.000000 0.000000\n-0.005388 6.433538 0.000000\n-3.116634 -3.142837 16.366003\nNa Cr P O F\n9 6 6 24 9\ndirect\n0.897654 0.564788 0.666116 Na\n0.849332 0.103715 0.666866 Na\n0.306653 0.836439 0.665741 Na\n0.954077 0.954239 0.329818 Na\n0.303154 0.441438 0.333258 Na\n0.440622 0.985524 0.333711 Na\n0.283608 0.319708 0.999162 Na\n0.797390 0.420483 0.001821 Na\n0.546637 0.836078 0.004786 Na\n0.404843 0.395668 0.787182 Cr\n0.744140 0.725106 0.452963 Cr\n0.959793 0.936900 0.881597 Cr\n0.075569 0.060964 0.122432 Cr\n0.283012 0.274397 0.544175 Cr\n0.615257 0.604807 0.211277 Cr\n0.432358 0.921678 0.837771 P\n0.757432 0.251552 0.498032 P\n0.926738 0.418537 0.834013 P\n0.092612 0.590383 0.167444 P\n0.255289 0.752751 0.493283 P\n0.593222 0.094065 0.169507 P\n0.279952 0.950202 0.900031 O\n0.398198 0.702906 0.779995 O\n0.393619 0.082017 0.779528 O\n0.654494 0.949556 0.891694 O\n0.600751 0.264125 0.558356 O\n0.710217 0.380147 0.774305 O\n0.744130 0.033053 0.439834 O\n0.713094 0.413682 0.441432 O\n0.964719 0.256350 0.892153 O\n0.948061 0.633805 0.892778 O\n0.975290 0.289495 0.556798 O\n0.085337 0.393467 0.774422 O\n0.931059 0.601769 0.225210 O\n0.042118 0.716207 0.432279 O\n0.084677 0.370390 0.110334 O\n0.045921 0.746941 0.108225 O\n0.285851 0.588986 0.550391 O\n0.269776 0.969044 0.552044 O\n0.310392 0.635627 0.225798 O\n0.425368 0.737250 0.439050 O\n0.380384 0.046151 0.107496 O\n0.634194 0.926018 0.225193 O\n0.592688 0.307757 0.227928 O\n0.761178 0.085139 0.114624 O\n0.329705 0.338340 0.665629 F\n0.471360 0.452729 0.907463 F\n0.665922 0.680643 0.332075 F\n0.820189 0.785669 0.571977 F\n0.926103 0.879330 0.762179 F\n0.003474 0.016476 0.002065 F\n0.148539 0.108388 0.242189 F\n0.240394 0.207985 0.424068 F\n0.561860 0.547336 0.091501 F\n",
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"volume_molar": 14.924549018441919,
"formula_full": "Ba8 Ag6 Ge40",
"formula_reduced": "Ba4Ag3Ge20",
"formula_anonymous": "A3B4C20",
"energy": -227.38120228,
"energy_per_atom": -4.210763005185185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -227.38120228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0219314,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:37.685000Z",
"spacegroup": 223
}
]
}