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{
"id": "mp-999539",
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"structure_string": "Mn4 O4\n1.0\n-1.733344 -3.003434 -0.000003\n-5.111075 2.952070 -0.000013\n-0.000013 0.000002 -5.454520\nMn O\n4 4\ndirect\n0.499904 0.829600 0.498417 Mn\n0.500095 0.170395 0.998430 Mn\n0.999782 0.329531 0.498371 Mn\n0.000219 0.670479 0.998363 Mn\n0.000054 0.334426 0.115148 O\n0.500086 0.834389 0.115200 O\n0.499915 0.165608 0.615203 O\n0.999947 0.665573 0.615147 O\n",
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{
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"structure_string": "Ni1 H14 C2 N12 O12\n1.0\n7.431375 0.000000 0.000000\n-3.265853 6.761907 0.000000\n-0.931060 -1.559179 8.499957\nNi H C N O\n1 14 2 12 12\ndirect\n0.500000 0.000000 0.500000 Ni\n0.481809 0.678862 0.999233 H\n0.518191 0.321138 0.000767 H\n0.154513 0.883513 0.091145 H\n0.845487 0.116487 0.908855 H\n0.274082 0.121856 0.336966 H\n0.725918 0.878144 0.663034 H\n0.768414 0.325205 0.382982 H\n0.231586 0.674795 0.617018 H\n0.255490 0.693432 0.928490 H\n0.744510 0.306568 0.071510 H\n0.713231 0.409373 0.538492 H\n0.286769 0.590627 0.461508 H\n0.118476 0.895117 0.366856 H\n0.881524 0.104883 0.633144 H\n0.395224 0.826128 0.158323 C\n0.604776 0.173872 0.841677 C\n0.540060 0.864493 0.286476 N\n0.459940 0.135507 0.713524 N\n0.259201 0.893987 0.184208 N\n0.740799 0.106013 0.815792 N\n0.257280 0.978184 0.336737 N\n0.742720 0.021816 0.663263 N\n0.380885 0.734194 0.014231 N\n0.619115 0.265806 0.985769 N\n0.680218 0.794725 0.274939 N\n0.319782 0.205275 0.725061 N\n0.066554 0.316582 0.221264 N\n0.933446 0.683418 0.778736 N\n0.683873 0.694357 0.150822 O\n0.316127 0.305643 0.849178 O\n0.807303 0.839131 0.397262 O\n0.192697 0.160869 0.602738 O\n0.666526 0.291563 0.452159 O\n0.333474 0.708437 0.547841 O\n0.236754 0.386225 0.312125 O\n0.763246 0.613775 0.687875 O\n0.954328 0.405421 0.236171 O\n0.045672 0.594579 0.763829 O\n0.008858 0.161851 0.118123 O\n0.991142 0.838149 0.881877 O\n",
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"formula_full": "Ni1 H14 C2 N12 O12",
"formula_reduced": "NiH14C2(NO)12",
"formula_anonymous": "AB2C12D12E14",
"energy": -254.53687015,
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"spacegroup": 2
},
{
"id": "mp-1517747",
"created_at": "2022-09-04T14:48:31.038185Z",
"structure_string": "Nd1 Eu2 Sb1 O6\n1.0\n-0.000000 -4.283143 -4.283143\n4.283143 0.000000 -4.283143\n4.283143 -4.283143 -0.000000\nNd Eu Sb O\n1 2 1 6\ndirect\n0.000000 -0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Eu\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sb\n0.732668 0.267332 0.267332 O\n0.267332 0.732668 0.732668 O\n0.732668 0.267332 0.732668 O\n0.267332 0.732668 0.267332 O\n0.732668 0.732668 0.267332 O\n0.267332 0.267332 0.732668 O\n",
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"density": 7.036514894964059,
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"volume": 157.15120612786626,
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"formula_full": "Nd1 Eu2 Sb1 O6",
"formula_reduced": "NdEu2SbO6",
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{
"id": "mp-540951",
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"structure_string": "Na4 Sr2 P8 O24\n1.0\n9.973588 0.000000 0.000000\n0.000000 9.973588 0.000000\n0.000000 0.000000 5.056212\nNa Sr P O\n4 2 8 24\ndirect\n0.750000 0.750000 0.500000 Na\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.250000 0.250000 0.500000 Na\n0.000000 0.000000 0.500000 Sr\n0.500000 0.500000 0.500000 Sr\n0.000000 0.287888 0.000000 P\n0.287888 0.000000 0.000000 P\n0.712112 0.000000 0.000000 P\n0.000000 0.712112 0.000000 P\n0.500000 0.212112 0.000000 P\n0.212112 0.500000 0.000000 P\n0.787888 0.500000 0.000000 P\n0.500000 0.787888 0.000000 P\n0.109884 0.390116 0.130423 O\n0.390116 0.890116 0.130423 O\n0.609884 0.109884 0.130423 O\n0.890116 0.609884 0.130423 O\n0.890116 0.390116 0.869577 O\n0.109884 0.609884 0.869577 O\n0.390116 0.109884 0.869577 O\n0.609884 0.890116 0.869577 O\n0.786276 0.939418 0.228179 O\n0.939418 0.213724 0.228179 O\n0.060582 0.786276 0.228179 O\n0.213724 0.060582 0.228179 O\n0.213724 0.939418 0.771821 O\n0.786276 0.060582 0.771821 O\n0.939418 0.786276 0.771821 O\n0.060582 0.213724 0.771821 O\n0.713724 0.560582 0.771821 O\n0.560582 0.286276 0.771821 O\n0.439418 0.713724 0.771821 O\n0.286276 0.439418 0.771821 O\n0.286276 0.560582 0.228179 O\n0.713724 0.439418 0.228179 O\n0.560582 0.713724 0.228179 O\n0.439418 0.286276 0.228179 O\n",
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"elements": [
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"volume": 502.9538337549795,
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"formula_full": "Na4 Sr2 P8 O24",
"formula_reduced": "Na2Sr(PO3)4",
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"energy": -277.58268738,
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{
"id": "mp-1080654",
"created_at": "2022-09-04T14:48:31.057219Z",
"structure_string": "La3 Pd3 Pb3\n1.0\n3.954957 -6.850187 0.000000\n3.954957 6.850187 0.000000\n0.000000 0.000000 4.228178\nLa Pd Pb\n3 3 3\ndirect\n0.410699 0.410699 0.500000 La\n0.589301 0.000000 0.500000 La\n0.000000 0.589301 0.500000 La\n0.666667 0.333333 0.000000 Pd\n0.333333 0.666667 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.747597 0.747597 0.000000 Pb\n0.252403 0.000000 0.000000 Pb\n0.000000 0.252403 0.000000 Pb\n",
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"density": 9.839792250631088,
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"volume": 229.10124596939488,
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"formula_full": "La3 Pd3 Pb3",
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{
"id": "mp-766386",
"created_at": "2022-09-04T14:48:31.058195Z",
"structure_string": "Mn6 Fe2 P8 O32\n1.0\n6.012167 9.842411 0.000000\n-6.012167 9.842411 0.000000\n0.000000 0.000256 4.928901\nMn Fe P O\n6 2 8 32\ndirect\n0.517066 0.016470 0.930766 Mn\n0.016470 0.517066 0.930766 Mn\n0.265453 0.767941 0.568800 Mn\n0.767941 0.265453 0.568800 Mn\n0.732306 0.732306 0.428894 Mn\n0.981686 0.981686 0.073794 Mn\n0.236946 0.236946 0.457827 Fe\n0.487534 0.487534 0.040280 Fe\n0.825089 0.825089 0.915585 P\n0.326479 0.326479 0.911865 P\n0.576979 0.576979 0.585960 P\n0.074633 0.074633 0.586991 P\n0.926472 0.422949 0.416845 P\n0.422949 0.926472 0.416845 P\n0.672339 0.177051 0.082949 P\n0.177051 0.672339 0.082949 P\n0.901757 0.901757 0.855700 O\n0.402079 0.402079 0.843315 O\n0.387771 0.189907 0.764070 O\n0.889749 0.689261 0.772599 O\n0.689261 0.889749 0.772599 O\n0.189907 0.387771 0.764070 O\n0.683382 0.185086 0.772102 O\n0.185086 0.683382 0.772102 O\n0.434039 0.934543 0.727740 O\n0.934543 0.434039 0.727740 O\n0.639120 0.441248 0.735166 O\n0.441248 0.639120 0.735166 O\n0.138441 0.937974 0.728472 O\n0.937974 0.138441 0.728472 O\n0.150629 0.150629 0.648146 O\n0.653225 0.653225 0.653037 O\n0.847307 0.348390 0.357526 O\n0.348390 0.847307 0.357526 O\n0.559287 0.862435 0.274564 O\n0.062760 0.356622 0.277668 O\n0.356622 0.062760 0.277668 O\n0.862435 0.559287 0.274564 O\n0.064215 0.064215 0.276840 O\n0.566173 0.566173 0.280524 O\n0.815024 0.815024 0.225493 O\n0.315082 0.315082 0.217211 O\n0.313795 0.606831 0.221537 O\n0.808357 0.112306 0.225946 O\n0.606831 0.313795 0.221537 O\n0.112306 0.808357 0.225946 O\n0.595263 0.100443 0.142504 O\n0.100443 0.595263 0.142504 O\n",
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"formula_full": "Mn6 Fe2 P8 O32",
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{
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"structure_string": "Er1 B1 Pd3\n1.0\n4.304722 0.000000 0.000000\n0.000000 4.304722 0.000000\n0.000000 0.000000 4.304722\nEr B Pd\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Er\n0.500000 0.500000 0.500000 B\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n",
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{
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{
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{
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"structure_string": "Yb4 Zn2 Se8\n1.0\n0.000000 5.776990 5.776990\n5.776990 0.000000 5.776990\n5.776990 5.776990 0.000000\nYb Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Yb\n0.625000 0.125000 0.625000 Yb\n0.625000 0.625000 0.125000 Yb\n0.625000 0.625000 0.625000 Yb\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.878867 0.373711 0.373711 Se\n0.373711 0.878867 0.373711 Se\n0.373711 0.373711 0.878867 Se\n0.373711 0.373711 0.373711 Se\n0.371133 0.876289 0.876289 Se\n0.876289 0.371133 0.876289 Se\n0.876289 0.876289 0.371133 Se\n0.876289 0.876289 0.876289 Se\n",
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{
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"formula_full": "Al3 Tc1",
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},
{
"id": "mp-1197323",
"created_at": "2022-09-04T14:48:31.074327Z",
"structure_string": "Ca2 Zr2 Al18 B2 O36\n1.0\n4.401168 -7.623046 0.000000\n4.401168 7.623046 0.000000\n0.000000 0.000000 8.552230\nCa Zr Al B O\n2 2 18 2 36\ndirect\n0.000000 0.000000 0.993570 Ca\n0.000000 0.000000 0.493570 Ca\n0.333333 0.666667 0.749564 Zr\n0.666667 0.333333 0.249564 Zr\n0.995680 0.332399 0.249566 Al\n0.336719 0.004320 0.249566 Al\n0.667601 0.663281 0.249566 Al\n0.004320 0.667601 0.749566 Al\n0.663281 0.995680 0.749566 Al\n0.332399 0.336719 0.749566 Al\n0.982102 0.343057 0.577952 Al\n0.360956 0.017898 0.577952 Al\n0.656943 0.639044 0.577952 Al\n0.017898 0.656943 0.077952 Al\n0.639044 0.982102 0.077952 Al\n0.343057 0.360956 0.077952 Al\n0.982688 0.343256 0.921656 Al\n0.360568 0.017312 0.921656 Al\n0.656744 0.639432 0.921656 Al\n0.017312 0.656744 0.421656 Al\n0.639432 0.982688 0.421656 Al\n0.343256 0.360568 0.421656 Al\n0.666667 0.333333 0.749521 B\n0.333333 0.666667 0.249521 B\n0.846292 0.398972 0.749497 O\n0.552680 0.153708 0.749497 O\n0.601028 0.447320 0.749497 O\n0.153708 0.601028 0.249497 O\n0.447320 0.846292 0.249497 O\n0.398972 0.552680 0.249497 O\n0.882288 0.405252 0.091959 O\n0.522965 0.117712 0.091959 O\n0.594748 0.477035 0.091959 O\n0.117712 0.594748 0.591959 O\n0.477035 0.882288 0.591959 O\n0.405252 0.522965 0.591959 O\n0.882479 0.405325 0.407131 O\n0.522845 0.117521 0.407131 O\n0.594675 0.477155 0.407131 O\n0.117521 0.594675 0.907131 O\n0.477155 0.882479 0.907131 O\n0.405325 0.522845 0.907131 O\n0.109757 0.328324 0.749635 O\n0.218567 0.890243 0.749635 O\n0.671676 0.781433 0.749635 O\n0.890243 0.671676 0.249635 O\n0.781433 0.109757 0.249635 O\n0.328324 0.218567 0.249635 O\n0.107206 0.300083 0.081713 O\n0.192877 0.892794 0.081713 O\n0.699917 0.807123 0.081713 O\n0.892794 0.699917 0.581713 O\n0.807123 0.107206 0.581713 O\n0.300083 0.192877 0.581713 O\n0.106750 0.299016 0.417208 O\n0.192266 0.893250 0.417208 O\n0.700984 0.807734 0.417208 O\n0.893250 0.700984 0.917208 O\n0.807734 0.106750 0.917208 O\n0.299016 0.192266 0.917208 O\n",
"nsites": 60,
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"elements": [
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"formula_full": "Ca2 Zr2 Al18 B2 O36",
"formula_reduced": "CaZrAl9BO18",
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"updated_at": "2021-11-28T01:39:48.643000Z",
"spacegroup": 173
}
]
}