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{
"id": "mp-648774",
"created_at": "2022-09-04T14:43:59.295682Z",
"structure_string": "Zr48 Cl120\n1.0\n17.792129 0.000000 -6.290468\n-8.896065 15.408436 -6.290468\n0.000000 0.000000 18.871403\nZr Cl\n48 120\ndirect\n0.972677 0.953140 0.855472 Zr\n0.882794 0.027323 0.480463 Zr\n0.097669 0.453140 0.480463 Zr\n0.402331 0.019537 0.046860 Zr\n0.355472 0.453140 0.472677 Zr\n0.472677 0.355472 0.453140 Zr\n0.855472 0.382794 0.902331 Zr\n0.617206 0.019537 0.472677 Zr\n0.046860 0.402331 0.019537 Zr\n0.027323 0.046860 0.144528 Zr\n0.644528 0.597669 0.117206 Zr\n0.953140 0.855472 0.972677 Zr\n0.144528 0.617206 0.097669 Zr\n0.546860 0.527323 0.644528 Zr\n0.644528 0.546860 0.527323 Zr\n0.355472 0.402331 0.882794 Zr\n0.480463 0.882794 0.027323 Zr\n0.019537 0.046860 0.402331 Zr\n0.882794 0.355472 0.402331 Zr\n0.617206 0.097669 0.144528 Zr\n0.519537 0.117206 0.972677 Zr\n0.453140 0.480463 0.097669 Zr\n0.453140 0.472677 0.355472 Zr\n0.980463 0.527323 0.382794 Zr\n0.972677 0.519537 0.117206 Zr\n0.980463 0.953140 0.597669 Zr\n0.019537 0.472677 0.617206 Zr\n0.902331 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0.421082 Cl\n0.946470 0.892939 0.696470 Cl\n0.794863 0.478578 0.873781 Cl\n0.750000 0.196470 0.303530 Cl\n0.627460 0.396844 0.486051 Cl\n0.392939 0.446470 0.196470 Cl\n0.705137 0.578918 0.683715 Cl\n0.730616 0.089207 0.103156 Cl\n0.986051 0.896844 0.127460 Cl\n0.872540 0.358591 0.769384 Cl\n0.896844 0.269384 0.910793 Cl\n0.372540 0.269384 0.858591 Cl\n0.873781 0.794863 0.478578 Cl\n0.410793 0.141409 0.013949 Cl\n0.794863 0.816285 0.921082 Cl\n0.078918 0.373781 0.895203 Cl\n0.230616 0.127460 0.641409 Cl\n0.683715 0.705137 0.578918 Cl\n0.421082 0.316285 0.294863 Cl\n0.053530 0.446470 0.750000 Cl\n0.750000 0.053530 0.446470 Cl\n0.604797 0.978578 0.183715 Cl\n0.513949 0.641409 0.910793 Cl\n0.446470 0.196470 0.392939 Cl\n0.126219 0.205137 0.521422 Cl\n0.196470 0.303530 0.750000 Cl\n0.196470 0.392939 0.446470 Cl\n0.696470 0.946470 0.892939 Cl\n0.126219 0.421082 0.604797 Cl\n0.910793 0.896844 0.269384 Cl\n0.013949 0.103156 0.872540 Cl\n0.892939 0.696470 0.946470 Cl\n0.478578 0.104797 0.683715 Cl\n0.078918 0.205137 0.183715 Cl\n0.895203 0.078918 0.373781 Cl\n0.396844 0.486051 0.627460 Cl\n0.578918 0.683715 0.705137 Cl\n0.230616 0.603156 0.589207 Cl\n0.021422 0.816285 0.395203 Cl\n0.553530 0.250000 0.946470 Cl\n0.816285 0.395203 0.021422 Cl\n0.358591 0.769384 0.872540 Cl\n0.921082 0.626219 0.104797 Cl\n0.604797 0.126219 0.421082 Cl\n0.103156 0.872540 0.013949 Cl\n0.486051 0.627460 0.396844 Cl\n0.603156 0.513949 0.372540 Cl\n0.803530 0.696470 0.250000 Cl\n0.294863 0.421082 0.316285 Cl\n0.603156 0.589207 0.230616 Cl\n0.373781 0.895203 0.078918 Cl\n0.358591 0.089207 0.486051 Cl\n0.705137 0.626219 0.021422 Cl\n0.521422 0.895203 0.316285 Cl\n0.021422 0.705137 0.626219 Cl\n0.294863 0.373781 0.978578 Cl\n0.373781 0.978578 0.294863 Cl\n0.858591 0.986051 0.589207 Cl\n0.013949 0.410793 0.141409 Cl\n0.589207 0.230616 0.603156 Cl\n0.816285 0.921082 0.794863 Cl\n0.205137 0.521422 0.126219 Cl\n0.104797 0.683715 0.478578 Cl\n0.303530 0.750000 0.196470 Cl\n0.589207 0.858591 0.986051 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Cl\n0.769384 0.872540 0.358591 Cl\n0.103156 0.730616 0.089207 Cl\n0.730616 0.141409 0.627460 Cl\n0.395203 0.021422 0.816285 Cl\n0.372540 0.603156 0.513949 Cl\n0.683715 0.478578 0.104797 Cl\n0.607061 0.553530 0.803530 Cl\n0.410793 0.769384 0.396844 Cl\n0.946470 0.553530 0.250000 Cl\n0.303530 0.053530 0.107061 Cl\n0.250000 0.946470 0.553530 Cl\n0.396844 0.410793 0.769384 Cl\n",
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"nelements": 2,
"elements": [
"Zr",
"Cl"
],
"chemical_system": "Cl-Zr",
"density": 2.77093160352719,
"density_atomic": 0.032472716056906284,
"volume": 5173.574015354648,
"volume_molar": 18.54523270996672,
"formula_full": "Zr48 Cl120",
"formula_reduced": "Zr2Cl5",
"formula_anonymous": "A2B5",
"energy": -981.52890859,
"energy_per_atom": -5.842433979702381,
"energy_above_hull": null,
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"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 39.9866708,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.828000Z",
"spacegroup": 230
},
{
"id": "mp-1198065",
"created_at": "2022-09-04T14:43:58.006775Z",
"structure_string": "Ba24 Mg24 B24 O72 F24\n1.0\n15.431967 8.898542 0.000000\n-15.431967 8.898542 0.000000\n0.000000 0.001870 8.247719\nBa Mg B O F\n24 24 24 72 24\ndirect\n0.098502 0.288598 0.796634 Ba\n0.288598 0.098502 0.296634 Ba\n0.911680 0.915272 0.783733 Ba\n0.915272 0.911680 0.283733 Ba\n0.114036 0.298659 0.293480 Ba\n0.298659 0.114036 0.793480 Ba\n0.786497 0.094890 0.822636 Ba\n0.094890 0.786497 0.322636 Ba\n0.595662 0.787881 0.808467 Ba\n0.787881 0.595662 0.308467 Ba\n0.290413 0.600362 0.825656 Ba\n0.600362 0.290413 0.325656 Ba\n0.801098 0.116495 0.323656 Ba\n0.116495 0.801098 0.823656 Ba\n0.409430 0.420562 0.794779 Ba\n0.420562 0.409430 0.294779 Ba\n0.418149 0.911844 0.836103 Ba\n0.911844 0.418149 0.336103 Ba\n0.916665 0.409092 0.837221 Ba\n0.409092 0.916665 0.337221 Ba\n0.802541 0.614850 0.810754 Ba\n0.614850 0.802541 0.310754 Ba\n0.300443 0.612902 0.326990 Ba\n0.612902 0.300443 0.826990 Ba\n0.243920 0.241527 0.532487 Mg\n0.241527 0.243920 0.032487 Mg\n0.959564 0.099926 0.035849 Mg\n0.099926 0.959564 0.535849 Mg\n0.964825 0.106044 0.531608 Mg\n0.106044 0.964825 0.031608 Mg\n0.600511 0.961929 0.582190 Mg\n0.961929 0.600511 0.082190 Mg\n0.101656 0.459960 0.580191 Mg\n0.459960 0.101656 0.080191 Mg\n0.742126 0.243049 0.079672 Mg\n0.243049 0.742126 0.579672 Mg\n0.967018 0.606016 0.589093 Mg\n0.606016 0.967018 0.089093 Mg\n0.743615 0.241867 0.583914 Mg\n0.241867 0.743615 0.083914 Mg\n0.106380 0.464588 0.087522 Mg\n0.464588 0.106380 0.587522 Mg\n0.743599 0.744421 0.055691 Mg\n0.744421 0.743599 0.555691 Mg\n0.461326 0.600726 0.055247 Mg\n0.600726 0.461326 0.555247 Mg\n0.466936 0.606191 0.543799 Mg\n0.606191 0.466936 0.043799 Mg\n0.602251 0.102188 0.579911 B\n0.102188 0.602251 0.079911 B\n0.600980 0.103913 0.080703 B\n0.103913 0.600980 0.580703 B\n0.102286 0.100744 0.535335 B\n0.100744 0.102286 0.035335 B\n0.939005 0.269331 0.567969 B\n0.269331 0.939005 0.067969 B\n0.272265 0.438125 0.553823 B\n0.438125 0.272265 0.053823 B\n0.268193 0.438557 0.050949 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O\n0.835502 0.023689 0.560117 O\n0.023689 0.835502 0.060117 O\n0.022206 0.336720 0.051250 O\n0.336720 0.022206 0.551250 O\n0.023595 0.525143 0.584853 O\n0.525143 0.023595 0.084853 O\n0.107820 0.181246 0.527005 O\n0.181246 0.107820 0.027005 O\n0.521355 0.026897 0.579846 O\n0.026897 0.521355 0.079846 O\n0.025471 0.021416 0.034599 O\n0.021416 0.025471 0.534599 O\n0.872028 0.289703 0.103516 O\n0.289703 0.872028 0.603516 O\n0.995347 0.348855 0.636635 O\n0.348855 0.995347 0.136635 O\n0.680790 0.108137 0.090420 O\n0.108137 0.680790 0.590420 O\n0.607611 0.182632 0.590633 O\n0.182632 0.607611 0.090633 O\n0.684360 0.916687 0.578660 O\n0.916687 0.684360 0.078660 O\n0.179341 0.596613 0.569201 O\n0.596613 0.179341 0.069201 O\n0.095303 0.177060 0.043641 O\n0.177060 0.095303 0.543641 O\n0.836834 0.525450 0.562391 O\n0.525450 0.836834 0.062391 O\n0.351192 0.234951 0.526637 O\n0.234951 0.351192 0.026637 O\n0.417548 0.685525 0.063705 O\n0.685525 0.417548 0.563705 O\n0.915741 0.184605 0.052558 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F\n0.474839 0.619238 0.796630 F\n0.619238 0.474839 0.296630 F\n0.125040 0.470769 0.835296 F\n0.470769 0.125040 0.335296 F\n0.740873 0.250652 0.332875 F\n0.250652 0.740873 0.832875 F\n0.944824 0.581608 0.837880 F\n0.581608 0.944824 0.337880 F\n0.751114 0.237159 0.832773 F\n0.237159 0.751114 0.332773 F\n",
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"elements": [
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"Mg",
"B",
"O",
"F"
],
"chemical_system": "B-Ba-F-Mg-O",
"density": 4.212620443290655,
"density_atomic": 0.0741660738798862,
"volume": 2265.186644126264,
"volume_molar": 8.1198052491669,
"formula_full": "Ba24 Mg24 B24 O72 F24",
"formula_reduced": "BaMgBO3F",
"formula_anonymous": "ABCDE3",
"energy": -1202.77647736,
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"band_gap": 4.1903,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:36:20.015000Z",
"spacegroup": 9
},
{
"id": "mp-667377",
"created_at": "2022-09-04T14:43:51.868107Z",
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{
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0.405453 Zn\n0.200239 0.537732 0.258340 Zn\n0.050144 0.713423 0.428375 Zn\n0.723410 0.058934 0.596561 Zn\n0.213759 0.538559 0.928865 Zn\n0.537124 0.703311 0.741783 Zn\n0.542170 0.716690 0.073430 Zn\n0.716690 0.542170 0.573430 Zn\n0.537732 0.200239 0.758340 Zn\n0.228194 0.561062 0.594753 Zn\n0.561062 0.228194 0.094753 Zn\n0.035230 0.705789 0.760381 Zn\n0.990152 0.535349 0.748142 Cl\n0.829337 0.016129 0.886534 Cl\n0.981659 0.312115 0.442636 Cl\n0.524901 0.348699 0.057736 Cl\n0.186654 0.993037 0.492834 Cl\n0.318592 0.003087 0.613469 Cl\n0.312115 0.981659 0.942636 Cl\n0.443711 0.067861 0.063820 Cl\n0.760443 0.569181 0.824234 Cl\n0.030274 0.494133 0.244116 Cl\n0.188311 0.489002 0.008266 Cl\n0.306683 0.200638 0.277829 Cl\n0.243926 0.564233 0.338578 Cl\n0.843870 0.523270 0.946285 Cl\n0.219403 0.286521 0.437023 Cl\n0.440772 0.559208 0.112955 Cl\n0.931499 0.253705 0.779548 Cl\n0.755644 0.064978 0.339955 Cl\n0.424212 0.242285 0.719467 Cl\n0.221271 0.755858 0.422462 Cl\n0.067861 0.443711 0.563820 Cl\n0.053585 0.439207 0.891191 Cl\n0.958932 0.550815 0.078213 Cl\n0.200638 0.306683 0.777829 Cl\n0.813238 0.192935 0.221741 Cl\n0.222261 0.773978 0.064992 Cl\n0.569181 0.760443 0.324234 Cl\n0.417052 0.737695 0.780081 Cl\n0.505621 0.835003 0.112156 Cl\n0.034089 0.989512 0.255907 Cl\n0.991370 0.686502 0.506765 Cl\n0.563737 0.450227 0.927908 Cl\n0.523270 0.843870 0.446285 Cl\n0.244139 0.559725 0.676953 Cl\n0.050551 0.957043 0.609391 Cl\n0.003087 0.318592 0.113469 Cl\n0.949372 0.555179 0.388842 Cl\n0.766240 0.073760 0.676383 Cl\n0.054594 0.959305 0.928121 Cl\n0.269766 0.711068 0.915616 Cl\n0.991602 0.813119 0.052896 Cl\n0.737695 0.417052 0.280081 Cl\n0.555179 0.949372 0.888842 Cl\n0.755858 0.221271 0.922462 Cl\n0.016129 0.829337 0.386534 Cl\n0.686502 0.991370 0.006765 Cl\n0.993037 0.186654 0.992834 Cl\n0.325059 0.494676 0.888609 Cl\n0.559208 0.440772 0.612955 Cl\n0.242285 0.424212 0.219467 Cl\n0.265604 0.223172 0.580002 Cl\n0.286521 0.219403 0.937023 Cl\n0.562506 0.749306 0.661697 Cl\n0.259722 0.723509 0.570318 Cl\n0.835003 0.505621 0.612156 Cl\n0.223172 0.265604 0.080002 Cl\n0.726142 0.761460 0.431501 Cl\n0.761460 0.726142 0.931501 Cl\n0.064978 0.755644 0.839955 Cl\n0.489002 0.188311 0.508266 Cl\n0.714957 0.768203 0.084056 Cl\n0.812788 0.693337 0.280253 Cl\n0.920664 0.745795 0.720350 Cl\n0.067491 0.248358 0.660341 Cl\n0.490980 0.688479 0.994063 Cl\n0.450227 0.563737 0.427908 Cl\n0.534226 0.497032 0.254722 Cl\n0.957043 0.050551 0.109391 Cl\n0.248358 0.067491 0.160341 Cl\n0.535349 0.990152 0.248142 Cl\n0.304993 0.698048 0.220955 Cl\n0.494133 0.030274 0.744116 Cl\n0.745795 0.920664 0.220350 Cl\n0.723509 0.259722 0.070318 Cl\n0.813119 0.991602 0.552896 Cl\n0.192935 0.813238 0.721741 Cl\n0.698048 0.304993 0.720955 Cl\n0.773978 0.222261 0.564992 Cl\n0.069879 0.256770 0.323266 Cl\n0.439207 0.053585 0.391191 Cl\n0.497032 0.534226 0.754722 Cl\n0.073760 0.766240 0.176383 Cl\n0.253705 0.931499 0.279548 Cl\n0.256770 0.069879 0.823266 Cl\n0.688479 0.490980 0.494063 Cl\n0.749306 0.562506 0.161697 Cl\n0.559725 0.244139 0.176953 Cl\n0.693337 0.812788 0.780253 Cl\n0.564233 0.243926 0.838578 Cl\n0.768203 0.714957 0.584056 Cl\n0.550815 0.958932 0.578213 Cl\n0.989512 0.034089 0.755907 Cl\n0.494676 0.325059 0.388609 Cl\n0.711068 0.269766 0.415616 Cl\n0.348699 0.524901 0.557736 Cl\n0.959305 0.054594 0.428121 Cl\n",
"nsites": 168,
"nelements": 3,
"elements": [
"K",
"Zn",
"Cl"
],
"chemical_system": "Cl-K-Zn",
"density": 2.226107050819779,
"density_atomic": 0.03287866973882686,
"volume": 5109.695779498237,
"volume_molar": 18.316254300545424,
"formula_full": "K48 Zn24 Cl96",
"formula_reduced": "K2ZnCl4",
"formula_anonymous": "AB2C4",
"energy": -596.89455518,
"energy_per_atom": -3.5529437808333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -537.95055518,
"band_gap": 4.546799999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0022413,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.575000Z",
"spacegroup": 9
},
{
"id": "mp-680077",
"created_at": "2022-09-04T14:43:21.635971Z",
"structure_string": "Ta48 Br120\n1.0\n-10.859909 10.859909 10.859909\n10.859909 -10.859909 10.859909\n10.859909 10.859909 -10.859909\nTa Br\n48 120\ndirect\n0.396113 0.983623 0.524400 Ta\n0.412490 0.016377 0.040777 Ta\n0.024400 0.483623 0.896113 Ta\n0.959223 0.871714 0.975600 Ta\n0.371714 0.412490 0.896113 Ta\n0.483623 0.087510 0.459223 Ta\n0.475600 0.603887 0.016377 Ta\n0.896113 0.371714 0.412490 Ta\n0.524400 0.628286 0.540777 Ta\n0.540777 0.524400 0.628286 Ta\n0.087510 0.128286 0.603887 Ta\n0.896113 0.024400 0.483623 Ta\n0.871714 0.396113 0.912490 Ta\n0.912490 0.540777 0.516377 Ta\n0.396113 0.912490 0.871714 Ta\n0.959223 0.587510 0.983623 Ta\n0.371714 0.459223 0.475600 Ta\n0.524400 0.396113 0.983623 Ta\n0.040777 0.412490 0.016377 Ta\n0.983623 0.959223 0.587510 Ta\n0.483623 0.896113 0.024400 Ta\n0.983623 0.524400 0.396113 Ta\n0.628286 0.587510 0.103887 Ta\n0.087510 0.459223 0.483623 Ta\n0.628286 0.540777 0.524400 Ta\n0.103887 0.628286 0.587510 Ta\n0.516377 0.103887 0.975600 Ta\n0.871714 0.975600 0.959223 Ta\n0.024400 0.040777 0.128286 Ta\n0.603887 0.087510 0.128286 Ta\n0.128286 0.603887 0.087510 Ta\n0.040777 0.128286 0.024400 Ta\n0.603887 0.016377 0.475600 Ta\n0.975600 0.516377 0.103887 Ta\n0.516377 0.912490 0.540777 Ta\n0.975600 0.959223 0.871714 Ta\n0.128286 0.024400 0.040777 Ta\n0.459223 0.483623 0.087510 Ta\n0.103887 0.975600 0.516377 Ta\n0.912490 0.871714 0.396113 Ta\n0.587510 0.983623 0.959223 Ta\n0.459223 0.475600 0.371714 Ta\n0.016377 0.040777 0.412490 Ta\n0.475600 0.371714 0.459223 Ta\n0.540777 0.516377 0.912490 Ta\n0.587510 0.103887 0.628286 Ta\n0.412490 0.896113 0.371714 Ta\n0.016377 0.475600 0.603887 Ta\n0.293397 0.372718 0.979515 Br\n0.607104 0.553552 0.803552 Br\n0.628483 0.394849 0.487904 Br\n0.371517 0.605151 0.512096 Br\n0.946448 0.892896 0.696448 Br\n0.105151 0.871517 0.012096 Br\n0.392896 0.446448 0.196448 Br\n0.479515 0.106798 0.686119 Br\n0.128483 0.987904 0.894849 Br\n0.686119 0.706603 0.579321 Br\n0.393202 0.872718 0.579321 Br\n0.512096 0.371517 0.605151 Br\n0.520485 0.127282 0.206603 Br\n0.893202 0.313881 0.520485 Br\n0.605151 0.512096 0.371517 Br\n0.196448 0.303552 0.750000 Br\n0.696448 0.946448 0.892896 Br\n0.987904 0.593056 0.859421 Br\n0.020485 0.813881 0.393202 Br\n0.793397 0.479515 0.872718 Br\n0.406944 0.766366 0.394849 Br\n0.733634 0.093056 0.105151 Br\n0.872718 0.579321 0.393202 Br\n0.605151 0.593056 0.233634 Br\n0.871517 0.359421 0.766366 Br\n0.053552 0.107104 0.303552 Br\n0.266366 0.906944 0.894849 Br\n0.303552 0.053552 0.107104 Br\n0.446448 0.750000 0.053552 Br\n0.894849 0.266366 0.906944 Br\n0.553552 0.250000 0.946448 Br\n0.372718 0.893202 0.079321 Br\n0.750000 0.196448 0.303552 Br\n0.750000 0.053552 0.446448 Br\n0.106798 0.686119 0.479515 Br\n0.053552 0.446448 0.750000 Br\n0.871517 0.012096 0.105151 Br\n0.186119 0.606798 0.979515 Br\n0.706603 0.579321 0.686119 Br\n0.593056 0.859421 0.987904 Br\n0.107104 0.303552 0.053552 Br\n0.093056 0.105151 0.733634 Br\n0.803552 0.696448 0.250000 Br\n0.813881 0.920679 0.793397 Br\n0.012096 0.105151 0.871517 Br\n0.628483 0.733634 0.140579 Br\n0.627282 0.106798 0.920679 Br\n0.371517 0.266366 0.859421 Br\n0.606798 0.127282 0.420679 Br\n0.206603 0.520485 0.127282 Br\n0.593056 0.233634 0.605151 Br\n0.512096 0.640579 0.906944 Br\n0.359421 0.093056 0.487904 Br\n0.420679 0.606798 0.127282 Br\n0.394849 0.487904 0.628483 Br\n0.105151 0.733634 0.093056 Br\n0.553552 0.803552 0.607104 Br\n0.487904 0.628483 0.394849 Br\n0.406944 0.140579 0.012096 Br\n0.487904 0.359421 0.093056 Br\n0.920679 0.793397 0.813881 Br\n0.303552 0.750000 0.196448 Br\n0.793397 0.813881 0.920679 Br\n0.446448 0.196448 0.392896 Br\n0.686119 0.479515 0.106798 Br\n0.106798 0.920679 0.627282 Br\n0.894849 0.128483 0.987904 Br\n0.979515 0.293397 0.372718 Br\n0.233634 0.605151 0.593056 Br\n0.250000 0.803552 0.696448 Br\n0.627282 0.020485 0.706603 Br\n0.140579 0.012096 0.406944 Br\n0.140579 0.628483 0.733634 Br\n0.640579 0.906944 0.512096 Br\n0.020485 0.706603 0.627282 Br\n0.906944 0.894849 0.266366 Br\n0.093056 0.487904 0.359421 Br\n0.872718 0.793397 0.479515 Br\n0.946448 0.553552 0.250000 Br\n0.859421 0.371517 0.266366 Br\n0.127282 0.206603 0.520485 Br\n0.359421 0.766366 0.871517 Br\n0.579321 0.393202 0.872718 Br\n0.250000 0.946448 0.553552 Br\n0.393202 0.020485 0.813881 Br\n0.420679 0.313881 0.293397 Br\n0.766366 0.871517 0.359421 Br\n0.893202 0.079321 0.372718 Br\n0.906944 0.512096 0.640579 Br\n0.012096 0.406944 0.140579 Br\n0.372718 0.979515 0.293397 Br\n0.813881 0.393202 0.020485 Br\n0.128483 0.640579 0.233634 Br\n0.803552 0.607104 0.553552 Br\n0.206603 0.186119 0.079321 Br\n0.394849 0.406944 0.766366 Br\n0.079321 0.206603 0.186119 Br\n0.293397 0.420679 0.313881 Br\n0.979515 0.186119 0.606798 Br\n0.313881 0.520485 0.893202 Br\n0.920679 0.627282 0.106798 Br\n0.892896 0.696448 0.946448 Br\n0.079321 0.372718 0.893202 Br\n0.196448 0.392896 0.446448 Br\n0.479515 0.872718 0.793397 Br\n0.859421 0.987904 0.593056 Br\n0.579321 0.686119 0.706603 Br\n0.640579 0.233634 0.128483 Br\n0.520485 0.893202 0.313881 Br\n0.127282 0.420679 0.606798 Br\n0.766366 0.394849 0.406944 Br\n0.987904 0.894849 0.128483 Br\n0.706603 0.627282 0.020485 Br\n0.696448 0.250000 0.803552 Br\n0.266366 0.859421 0.371517 Br\n0.606798 0.979515 0.186119 Br\n0.733634 0.140579 0.628483 Br\n0.233634 0.128483 0.640579 Br\n0.186119 0.079321 0.206603 Br\n0.313881 0.293397 0.420679 Br\n",
"nsites": 168,
"nelements": 2,
"elements": [
"Ta",
"Br"
],
"chemical_system": "Br-Ta",
"density": 5.923026165844063,
"density_atomic": 0.03279221343637781,
"volume": 5123.167435035977,
"volume_molar": 18.364544899306434,
"formula_full": "Ta48 Br120",
"formula_reduced": "Ta2Br5",
"formula_anonymous": "A2B5",
"energy": -982.27182573,
"energy_per_atom": -5.846856105535714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -918.19182573,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027697,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.420000Z",
"spacegroup": 230
},
{
"id": "mp-683773",
"created_at": "2022-09-04T14:48:09.886645Z",
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},
{
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{
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0.070952 O\n0.071179 0.199907 0.162977 O\n0.177395 0.451944 0.521728 O\n0.187329 0.477812 0.194399 O\n0.375117 0.744801 0.404285 O\n0.286833 0.497944 0.639855 O\n0.369683 0.624883 0.737618 O\n0.344261 0.556265 0.982946 O\n0.443735 0.787996 0.649613 O\n0.480466 0.841928 0.011010 O\n0.361462 0.519534 0.344343 O\n0.163166 0.132823 0.676458 O\n0.193502 0.176864 0.018506 O\n0.273728 0.344193 0.799883 O\n0.324089 0.404026 0.119021 O\n0.502056 0.788889 0.306521 O\n0.199907 0.128728 0.329644 O\n0.292825 0.310262 0.465696 O\n0.319125 0.331279 0.223820 O\n0.522188 0.709517 0.861065 O\n0.595974 0.920063 0.785688 O\n0.548056 0.725451 0.188394 O\n0.322960 0.286838 0.921554 O\n0.668721 0.987846 0.890486 O\n0.518537 0.661445 0.513216 O\n0.340611 0.261194 0.588720 O\n0.655807 0.929535 0.466549 O\n0.689738 0.982562 0.132362 O\n0.310262 0.017438 0.632362 O\n0.344193 0.070465 0.966549 O\n0.659389 0.738806 0.088720 O\n0.481463 0.338555 0.013216 O\n0.331279 0.012154 0.390486 O\n0.677040 0.713162 0.421554 O\n0.451944 0.274549 0.688394 O\n0.404026 0.079937 0.285688 O\n0.477812 0.290483 0.361065 O\n0.680875 0.668721 0.723820 O\n0.707175 0.689738 0.965696 O\n0.800093 0.871272 0.829644 O\n0.497944 0.211111 0.806521 O\n0.675911 0.595974 0.619021 O\n0.726272 0.655807 0.299883 O\n0.806498 0.823136 0.518506 O\n0.836834 0.867177 0.176458 O\n0.638538 0.480466 0.844343 O\n0.519534 0.158072 0.511010 O\n0.556265 0.212004 0.149613 O\n0.655739 0.443735 0.482946 O\n0.630317 0.375117 0.237618 O\n0.713167 0.502056 0.139855 O\n0.624883 0.255199 0.904285 O\n0.812671 0.522188 0.694399 O\n0.822605 0.548056 0.021728 O\n0.928821 0.800093 0.662977 O\n0.744801 0.369683 0.570952 O\n0.969657 0.836834 0.009791 O\n0.920583 0.659389 0.922053 O\n0.983362 0.806498 0.351839 O\n0.857093 0.518537 0.346550 O\n0.661445 0.142907 0.679883 O\n0.963877 0.677040 0.254887 O\n0.709517 0.187329 0.027732 O\n0.787996 0.344261 0.816279 O\n0.725451 0.177395 0.355061 O\n0.788889 0.286833 0.473188 O\n0.841928 0.361462 0.177676 O\n0.713162 0.036123 0.588220 O\n0.738806 0.079417 0.255387 O\n0.920063 0.324089 0.952355 O\n0.929535 0.273728 0.633216 O\n0.823136 0.016638 0.685172 O\n0.871272 0.071179 0.996311 O\n0.987846 0.319125 0.057153 O\n0.867177 0.030343 0.343124 O\n0.982562 0.292825 0.299029 O\n",
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"nelements": 4,
"elements": [
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"P",
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],
"chemical_system": "Fe-Li-O-P",
"density": 3.0903179344586396,
"density_atomic": 0.08257764046932782,
"volume": 2034.4490233091728,
"volume_molar": 7.292701421078785,
"formula_full": "Li24 Fe24 P24 O96",
"formula_reduced": "LiFePO4",
"formula_anonymous": "ABCD4",
"energy": -1241.36846339,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:55.703000Z",
"spacegroup": 170
},
{
"id": "mp-654372",
"created_at": "2022-09-04T14:40:12.196384Z",
"structure_string": "K48 Co24 Cl96\n1.0\n14.555117 0.028743 0.006414\n-7.082059 12.716002 0.006414\n0.019285 0.032890 27.215788\nK Co Cl\n48 24 96\ndirect\n0.264498 0.928764 0.044361 K\n0.112152 0.175564 0.331151 K\n0.463617 0.782109 0.543598 K\n0.175564 0.112152 0.831151 K\n0.632566 0.071516 0.999331 K\n0.282147 0.456156 0.119827 K\n0.814084 0.484081 0.709932 K\n0.969380 0.303095 0.211292 K\n0.071516 0.632566 0.499331 K\n0.568917 0.129933 0.501188 K\n0.626986 0.568153 0.498906 K\n0.665294 0.595784 0.167690 K\n0.269929 0.951343 0.380921 K\n0.452237 0.792562 0.880263 K\n0.303095 0.969380 0.711292 K\n0.300342 0.476674 0.789790 K\n0.928764 0.264498 0.544361 K\n0.951343 0.269929 0.880921 K\n0.111281 0.673668 0.169669 K\n0.138853 0.072393 0.500313 K\n0.667530 0.606180 0.833452 K\n0.783854 0.938585 0.119041 K\n0.807504 0.968524 0.790805 K\n0.792562 0.452237 0.380263 K\n0.172299 0.609729 0.665308 K\n0.484081 0.814084 0.209932 K\n0.165226 0.104424 0.166695 K\n0.790639 0.953716 0.457093 K\n0.568153 0.626986 0.998906 K\n0.953716 0.790639 0.957093 K\n0.259557 0.431096 0.456022 K\n0.609729 0.172299 0.165308 K\n0.476674 0.300342 0.289791 K\n0.456156 0.282147 0.619827 K\n0.595784 0.665294 0.667690 K\n0.072393 0.138853 0.000313 K\n0.658482 0.090869 0.335441 K\n0.173124 0.608311 0.331799 K\n0.129933 0.568917 0.001188 K\n0.606180 0.667530 0.333452 K\n0.968524 0.807504 0.290805 K\n0.938585 0.783854 0.619041 K\n0.782109 0.463617 0.043598 K\n0.673668 0.111281 0.669669 K\n0.608311 0.173124 0.831799 K\n0.090869 0.658482 0.835441 K\n0.431096 0.259557 0.956022 K\n0.104424 0.165226 0.666695 K\n0.438298 0.272440 0.094825 Co\n0.774941 0.442279 0.905669 Co\n0.290076 0.953082 0.572501 Co\n0.789264 0.464591 0.572068 Co\n0.272440 0.438298 0.594825 Co\n0.802656 0.464912 0.242487 Co\n0.464912 0.802656 0.742487 Co\n0.297669 0.968165 0.240384 Co\n0.287240 0.462672 0.927175 Co\n0.462672 0.287240 0.427175 Co\n0.947338 0.779108 0.096343 Co\n0.953082 0.290076 0.072501 Co\n0.968165 0.297669 0.740384 Co\n0.965044 0.799517 0.759713 Co\n0.944975 0.279273 0.403996 Co\n0.300502 0.467462 0.258608 Co\n0.442279 0.774941 0.405669 Co\n0.791711 0.955068 0.929451 Co\n0.799517 0.965044 0.259713 Co\n0.464591 0.789264 0.072068 Co\n0.279273 0.944975 0.903996 Co\n0.779108 0.947338 0.596343 Co\n0.955068 0.791711 0.429451 Co\n0.467462 0.300502 0.758608 Co\n0.784684 0.718653 0.064495 Cl\n0.738498 0.782373 0.921413 Cl\n0.700029 0.306649 0.278945 Cl\n0.679722 0.509503 0.612139 Cl\n0.805836 0.700324 0.723307 Cl\n0.480709 0.162165 0.053715 Cl\n0.014847 0.467778 0.752288 Cl\n0.782915 0.228434 0.434913 Cl\n0.245571 0.782299 0.577429 Cl\n0.970040 0.015099 0.245639 Cl\n0.009689 0.317211 0.994349 Cl\n0.015099 0.970040 0.745639 Cl\n0.467778 0.014847 0.252288 Cl\n0.439047 0.760371 0.662534 Cl\n0.072894 0.751732 0.720454 Cl\n0.561189 0.443744 0.388634 Cl\n0.252291 0.439046 0.337931 Cl\n0.176153 0.989088 0.613820 Cl\n0.291090 0.236511 0.417098 Cl\n0.266423 0.586457 0.220380 Cl\n0.933395 0.745405 0.176652 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Cl\n0.744176 0.281263 0.928854 Cl\n0.509503 0.679722 0.112139 Cl\n0.700324 0.805836 0.223307 Cl\n0.816772 0.012807 0.007384 Cl\n0.236511 0.291090 0.917098 Cl\n0.243491 0.278682 0.569319 Cl\n0.439046 0.252291 0.837931 Cl\n0.759977 0.576809 0.281320 Cl\n0.312420 0.194340 0.720584 Cl\n0.952463 0.045056 0.892084 Cl\n0.162165 0.480709 0.553715 Cl\n",
"nsites": 168,
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"elements": [
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],
"chemical_system": "Cl-Co-K",
"density": 2.2044988146779017,
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"volume": 5042.710785646276,
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"formula_full": "K48 Co24 Cl96",
"formula_reduced": "K2CoCl4",
"formula_anonymous": "AB2C4",
"energy": -693.0476958700001,
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"updated_at": "2021-11-28T01:34:48.455000Z",
"spacegroup": 9
}
]
}