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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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"formula_full": "Ca19 Mg8 H54",
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{
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"structure_string": "Li4 Mn8 F20\n1.0\n6.951283 0.000000 0.000000\n0.000000 6.504707 0.000000\n0.000000 1.001096 9.074848\nLi Mn F\n4 8 20\ndirect\n0.111352 0.983468 0.197223 Li\n0.388648 0.483468 0.197223 Li\n0.611352 0.516532 0.802777 Li\n0.888648 0.016532 0.802777 Li\n0.639660 0.975322 0.144716 Mn\n0.860340 0.475322 0.144716 Mn\n0.630995 0.247345 0.473686 Mn\n0.130995 0.252655 0.526314 Mn\n0.869005 0.747345 0.473686 Mn\n0.369005 0.752655 0.526314 Mn\n0.139660 0.524678 0.855284 Mn\n0.360340 0.024678 0.855284 Mn\n0.338654 0.989313 0.090693 F\n0.900053 0.152350 0.136234 F\n0.161346 0.489313 0.090693 F\n0.599947 0.652350 0.136234 F\n0.567610 0.260002 0.249149 F\n0.932390 0.760002 0.249149 F\n0.334595 0.475905 0.413821 F\n0.904690 0.380458 0.392138 F\n0.165405 0.975905 0.413821 F\n0.595310 0.880458 0.392138 F\n0.404690 0.119542 0.607862 F\n0.834595 0.024095 0.586179 F\n0.095310 0.619542 0.607862 F\n0.665405 0.524095 0.586179 F\n0.067610 0.239998 0.750851 F\n0.432390 0.739998 0.750851 F\n0.400053 0.347650 0.863766 F\n0.838654 0.510687 0.909307 F\n0.099947 0.847650 0.863766 F\n0.661346 0.010687 0.909307 F\n",
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{
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{
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{
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"id": "mp-863387",
"created_at": "2022-09-04T14:40:37.301909Z",
"structure_string": "K6 Al32 O51\n1.0\n8.517559 4.917251 0.000000\n-8.517559 4.917251 0.000000\n0.000000 3.279880 11.556943\nK Al O\n6 32 51\ndirect\n0.811886 0.811886 0.513037 K\n0.818357 0.508598 0.474240 K\n0.495829 0.179596 0.512466 K\n0.508598 0.818357 0.474240 K\n0.198778 0.198778 0.474161 K\n0.179596 0.495829 0.512466 K\n0.998981 0.998981 0.002170 Al\n0.900680 0.900680 0.793222 Al\n0.903567 0.403267 0.791187 Al\n0.735403 0.569964 0.795546 Al\n0.665999 0.332937 0.002153 Al\n0.982162 0.316052 0.051960 Al\n0.884462 0.217787 0.346561 Al\n0.782496 0.115420 0.652326 Al\n0.683253 0.017643 0.950085 Al\n0.925453 0.758880 0.212792 Al\n0.758880 0.925453 0.212792 Al\n0.762077 0.432955 0.212796 Al\n0.568597 0.234969 0.793533 Al\n0.569964 0.735403 0.795546 Al\n0.403267 0.903567 0.791187 Al\n0.646061 0.646061 0.063428 Al\n0.348979 0.348979 0.949790 Al\n0.447657 0.447657 0.658079 Al\n0.332937 0.665999 0.002153 Al\n0.597400 0.095041 0.207046 Al\n0.429199 0.266461 0.212602 Al\n0.234969 0.568597 0.793533 Al\n0.432955 0.762077 0.212796 Al\n0.235349 0.067780 0.793517 Al\n0.067780 0.235349 0.793517 Al\n0.316052 0.982162 0.051960 Al\n0.115420 0.782496 0.652326 Al\n0.017643 0.683253 0.950085 Al\n0.217787 0.884462 0.346561 Al\n0.266461 0.429199 0.212602 Al\n0.095041 0.597400 0.207046 Al\n0.100358 0.100358 0.207003 Al\n0.932798 0.266091 0.710313 O\n0.926327 0.762644 0.711327 O\n0.876549 0.034194 0.899937 O\n0.857261 0.523800 0.899931 O\n0.704224 0.704224 0.895566 O\n0.910786 0.910786 0.280114 O\n0.972561 0.631891 0.104298 O\n0.759948 0.427733 0.719752 O\n0.833148 0.166295 0.500224 O\n0.762644 0.926327 0.711327 O\n0.966548 0.124216 0.097705 O\n0.905782 0.404953 0.288167 O\n0.699985 0.210790 0.898996 O\n0.597113 0.597113 0.719940 O\n0.813573 0.813573 0.097706 O\n0.755377 0.572092 0.284447 O\n0.542986 0.365305 0.902297 O\n0.593854 0.097051 0.710313 O\n0.790965 0.301306 0.097576 O\n0.523800 0.857261 0.899931 O\n0.736079 0.071685 0.288132 O\n0.495758 0.495758 0.513684 O\n0.573135 0.236029 0.280047 O\n0.427733 0.759948 0.719752 O\n0.369402 0.033153 0.891780 O\n0.631891 0.972561 0.104298 O\n0.426779 0.256526 0.718933 O\n0.634537 0.455460 0.097781 O\n0.365305 0.542986 0.902297 O\n0.572092 0.755377 0.284447 O\n0.476945 0.143593 0.097667 O\n0.266091 0.932798 0.710313 O\n0.210790 0.699985 0.898996 O\n0.455460 0.634537 0.097781 O\n0.404953 0.905782 0.288167 O\n0.256526 0.426779 0.718933 O\n0.187585 0.187585 0.901364 O\n0.388598 0.388598 0.284389 O\n0.092642 0.092642 0.719761 O\n0.291241 0.291241 0.104404 O\n0.166295 0.833148 0.500224 O\n0.033153 0.369402 0.891780 O\n0.236029 0.573135 0.280047 O\n0.034194 0.876549 0.899937 O\n0.301306 0.790965 0.097576 O\n0.235308 0.069709 0.288154 O\n0.097051 0.593854 0.710313 O\n0.143593 0.476945 0.097667 O\n0.124216 0.966548 0.097705 O\n0.069709 0.235308 0.288154 O\n0.071685 0.736079 0.288132 O\n",
"nsites": 89,
"nelements": 3,
"elements": [
"K",
"Al",
"O"
],
"chemical_system": "Al-K-O",
"density": 3.283018831231201,
"density_atomic": 0.09193471028435504,
"volume": 968.0783212860741,
"volume_molar": 6.550453839875554,
"formula_full": "K6 Al32 O51",
"formula_reduced": "K6Al32O51",
"formula_anonymous": "A6B32C51",
"energy": -668.23899736,
"energy_per_atom": -7.508303341123596,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -633.20199736,
"band_gap": 2.789300000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001176,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.739000Z",
"spacegroup": 8
}
]
}