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{
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"elements": [
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],
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"volume": 1085.3389741184737,
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"formula_full": "K4 Nb20 O52",
"formula_reduced": "KNb5O13",
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"spacegroup": 57
},
{
"id": "mp-570018",
"created_at": "2022-09-04T14:40:26.200919Z",
"structure_string": "Ce3 Pb1\n1.0\n4.846250 0.000000 0.000000\n0.000000 4.846250 0.000000\n0.000000 0.000000 4.846250\nCe Pb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ce\n0.500000 0.000000 0.500000 Ce\n0.500000 0.500000 0.000000 Ce\n0.000000 0.000000 0.000000 Pb\n",
"nsites": 4,
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"formula_full": "Ce3 Pb1",
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"spacegroup": 221
},
{
"id": "mp-18252",
"created_at": "2022-09-04T14:40:26.223258Z",
"structure_string": "Sr2 Ni4 P4 O16\n1.0\n5.411705 -0.019136 -1.047023\n-1.438999 6.280299 -2.434823\n-0.006758 -0.098788 9.261513\nSr Ni P O\n2 4 4 16\ndirect\n0.241083 0.199508 0.446858 Sr\n0.758918 0.800491 0.553142 Sr\n0.511762 0.603742 0.839538 Ni\n0.141847 0.856245 0.061193 Ni\n0.858153 0.143754 0.938806 Ni\n0.488238 0.396259 0.160462 Ni\n0.891670 0.428731 0.742147 P\n0.108330 0.571269 0.257853 P\n0.346581 0.026467 0.805726 P\n0.653419 0.973533 0.194274 P\n0.663160 0.453641 0.625531 O\n0.336840 0.546359 0.374468 O\n0.246772 0.009777 0.635584 O\n0.753229 0.990223 0.364416 O\n0.146498 0.482690 0.701813 O\n0.853503 0.517310 0.298187 O\n0.842917 0.200728 0.737114 O\n0.157084 0.799272 0.262886 O\n0.545041 0.880345 0.803135 O\n0.454959 0.119655 0.196865 O\n0.118699 0.404207 0.091372 O\n0.881301 0.595793 0.908628 O\n0.491986 0.744841 0.070407 O\n0.121685 0.953637 0.869037 O\n0.878315 0.046363 0.130963 O\n0.508015 0.255159 0.929593 O\n",
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],
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"formula_full": "Sr2 Ni4 P4 O16",
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"updated_at": "2021-11-28T01:35:04.869000Z",
"spacegroup": 2
},
{
"id": "mp-1182269",
"created_at": "2022-09-04T14:40:26.851647Z",
"structure_string": "Be4 O8\n1.0\n3.713797 0.000000 0.000000\n0.000000 6.305464 0.000000\n0.000000 0.000000 4.820568\nBe O\n4 8\ndirect\n0.902955 0.602408 0.074003 Be\n0.597045 0.397592 0.574003 Be\n0.402955 0.897592 0.925997 Be\n0.097045 0.102408 0.425997 Be\n0.926619 0.501830 0.384768 O\n0.573381 0.498170 0.884768 O\n0.426619 0.998170 0.615232 O\n0.073381 0.001830 0.115232 O\n0.771312 0.850934 0.093596 O\n0.728688 0.149066 0.593596 O\n0.271312 0.649066 0.906404 O\n0.228688 0.350934 0.406404 O\n",
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"formula_full": "Be4 O8",
"formula_reduced": "BeO2",
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"energy": -73.51057872999999,
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},
{
"id": "mp-569727",
"created_at": "2022-09-04T14:40:26.856920Z",
"structure_string": "Bi8 Pd8\n1.0\n3.646073 -4.465893 0.000000\n3.646073 4.465893 0.000000\n0.000000 0.000000 10.799368\nBi Pd\n8 8\ndirect\n0.392508 0.853430 0.279270 Bi\n0.122725 0.122725 0.993663 Bi\n0.853430 0.392508 0.279270 Bi\n0.146570 0.607492 0.779270 Bi\n0.367033 0.367033 0.498682 Bi\n0.632967 0.632967 0.998682 Bi\n0.607492 0.146570 0.779270 Bi\n0.877275 0.877275 0.493663 Bi\n0.090632 0.090632 0.721120 Pd\n0.332183 0.332183 0.228000 Pd\n0.132060 0.623254 0.055997 Pd\n0.667817 0.667817 0.728000 Pd\n0.376746 0.867940 0.555997 Pd\n0.867940 0.376746 0.555997 Pd\n0.623254 0.132060 0.055997 Pd\n0.909368 0.909368 0.221120 Pd\n",
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},
{
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"structure_string": "K8 Si4 S24 O84\n1.0\n9.600166 0.000000 0.000000\n0.000000 11.280481 0.000000\n0.000000 10.596712 16.750087\nK Si S O\n8 4 24 84\ndirect\n0.509769 0.201783 0.361460 K\n0.990231 0.201783 0.861460 K\n0.490231 0.798217 0.638540 K\n0.009769 0.798217 0.138540 K\n0.498095 0.778260 0.314723 K\n0.001905 0.778260 0.814723 K\n0.501905 0.221740 0.685277 K\n0.998095 0.221740 0.185277 K\n0.498786 0.730414 0.002732 Si\n0.001214 0.730414 0.502732 Si\n0.501214 0.269586 0.997268 Si\n0.998786 0.269586 0.497268 Si\n0.757839 0.454878 0.396473 S\n0.742161 0.454878 0.896473 S\n0.242161 0.545122 0.603527 S\n0.257839 0.545122 0.103527 S\n0.216257 0.946274 0.381401 S\n0.283743 0.946274 0.881401 S\n0.783743 0.053726 0.618599 S\n0.716257 0.053726 0.118599 S\n0.421432 0.670477 0.170565 S\n0.078568 0.670477 0.670565 S\n0.578568 0.329523 0.829435 S\n0.921432 0.329523 0.329435 S\n0.713911 0.880416 0.447166 S\n0.786089 0.880416 0.947166 S\n0.286089 0.119584 0.552834 S\n0.213911 0.119584 0.052834 S\n0.533864 0.193761 0.169269 S\n0.966136 0.193761 0.669269 S\n0.466136 0.806239 0.830731 S\n0.033864 0.806239 0.330731 S\n0.277217 0.412352 0.429729 S\n0.222783 0.412352 0.929729 S\n0.722783 0.587648 0.570271 S\n0.777217 0.587648 0.070271 S\n0.453238 0.067768 0.213363 O\n0.046762 0.067768 0.713363 O\n0.546762 0.932232 0.786637 O\n0.953238 0.932232 0.286637 O\n0.869034 0.863745 0.465260 O\n0.630966 0.863745 0.965260 O\n0.130966 0.136255 0.534740 O\n0.369034 0.136255 0.034740 O\n0.487071 0.284485 0.082743 O\n0.012929 0.284485 0.582743 O\n0.512929 0.715515 0.917257 O\n0.987071 0.715515 0.417257 O\n0.723354 0.596497 0.369969 O\n0.776646 0.596497 0.869969 O\n0.276646 0.403503 0.630031 O\n0.223354 0.403503 0.130031 O\n0.126911 0.869751 0.456070 O\n0.373089 0.869751 0.956070 O\n0.873089 0.130249 0.543930 O\n0.626911 0.130249 0.043930 O\n0.660225 0.717717 0.483414 O\n0.839775 0.717717 0.983414 O\n0.339775 0.282283 0.516586 O\n0.160225 0.282283 0.016586 O\n0.557110 0.278783 0.201735 O\n0.942890 0.278783 0.701735 O\n0.442890 0.721217 0.798265 O\n0.057110 0.721217 0.298265 O\n0.487633 0.745010 0.087893 O\n0.012367 0.745010 0.587893 O\n0.512367 0.254990 0.912107 O\n0.987633 0.254990 0.412107 O\n0.684013 0.947020 0.363775 O\n0.815987 0.947020 0.863775 O\n0.315987 0.052980 0.636225 O\n0.184013 0.052980 0.136225 O\n0.123199 0.409152 0.449488 O\n0.376801 0.409152 0.949488 O\n0.876801 0.590848 0.550512 O\n0.623199 0.590848 0.050512 O\n0.349818 0.529613 0.178407 O\n0.150182 0.529613 0.678407 O\n0.650182 0.470387 0.821593 O\n0.849818 0.470387 0.321593 O\n0.649360 0.354179 0.415797 O\n0.850640 0.354179 0.915797 O\n0.350640 0.645821 0.584203 O\n0.149360 0.645821 0.084203 O\n0.361892 0.928099 0.400174 O\n0.138108 0.928099 0.900174 O\n0.638108 0.071901 0.599826 O\n0.861892 0.071901 0.099826 O\n0.340969 0.534180 0.421171 O\n0.159031 0.534180 0.921171 O\n0.659031 0.465820 0.578829 O\n0.840969 0.465820 0.078829 O\n0.523853 0.611900 0.232517 O\n0.976147 0.611900 0.732517 O\n0.476147 0.388100 0.767483 O\n0.023853 0.388100 0.267483 O\n0.164710 0.085332 0.327190 O\n0.335290 0.085332 0.827190 O\n0.835290 0.914668 0.672810 O\n0.664710 0.914668 0.172810 O\n0.194196 0.851186 0.340716 O\n0.305804 0.851186 0.840716 O\n0.805804 0.148814 0.659284 O\n0.694196 0.148814 0.159284 O\n0.866926 0.400741 0.462582 O\n0.633074 0.400741 0.962582 O\n0.133074 0.599259 0.537418 O\n0.366926 0.599259 0.037418 O\n0.646945 0.933925 0.490515 O\n0.853055 0.933925 0.990515 O\n0.353055 0.066075 0.509485 O\n0.146945 0.066075 0.009485 O\n0.300976 0.376093 0.371529 O\n0.199024 0.376093 0.871529 O\n0.699024 0.623907 0.628471 O\n0.800976 0.623907 0.128471 O\n0.312783 0.755265 0.173539 O\n0.187217 0.755265 0.673539 O\n0.687217 0.244735 0.826461 O\n0.812783 0.244735 0.326461 O\n",
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},
{
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"structure_string": "Ho2 Ge2 Pd2\n1.0\n2.186043 5.223192 0.000000\n-2.186043 5.223192 0.000000\n0.000000 4.692820 5.196294\nHo Ge Pd\n2 2 2\ndirect\n0.455936 0.455936 0.303853 Ho\n0.544064 0.544064 0.696147 Ho\n0.159377 0.159377 0.894869 Ge\n0.840623 0.840623 0.105131 Ge\n0.822533 0.822533 0.726164 Pd\n0.177467 0.177467 0.273836 Pd\n",
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},
{
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{
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"structure_string": "K8 Ca4 Si16 O60\n1.0\n7.114626 0.000000 0.000000\n0.000000 6.445195 0.000000\n0.000000 5.332129 31.159120\nK Ca Si O\n8 4 16 60\ndirect\n0.648409 0.081847 0.831829 K\n0.851591 0.081847 0.331829 K\n0.351591 0.918153 0.168171 K\n0.148409 0.918153 0.668171 K\n0.660618 0.432088 0.944447 K\n0.839382 0.432088 0.444447 K\n0.339382 0.567912 0.055553 K\n0.160618 0.567912 0.555553 K\n0.152581 0.476223 0.757977 Ca\n0.347419 0.476223 0.257977 Ca\n0.847419 0.523777 0.242023 Ca\n0.652581 0.523777 0.742023 Ca\n0.869450 0.566226 0.843097 Si\n0.630550 0.566226 0.343097 Si\n0.130550 0.433774 0.156903 Si\n0.369450 0.433774 0.656903 Si\n0.435321 0.574227 0.841663 Si\n0.064679 0.574227 0.341663 Si\n0.564679 0.425773 0.158337 Si\n0.935321 0.425773 0.658337 Si\n0.150316 0.944159 0.825154 Si\n0.349684 0.944159 0.325154 Si\n0.849684 0.055841 0.174846 Si\n0.650316 0.055841 0.674846 Si\n0.154650 0.259180 0.893310 Si\n0.345350 0.259180 0.393310 Si\n0.845350 0.740820 0.106690 Si\n0.654650 0.740820 0.606690 Si\n0.431139 0.481290 0.797829 O\n0.068861 0.481290 0.297829 O\n0.568861 0.518710 0.202171 O\n0.931139 0.518710 0.702171 O\n0.651969 0.609381 0.858626 O\n0.848031 0.609381 0.358626 O\n0.348031 0.390619 0.141374 O\n0.151969 0.390619 0.641374 O\n0.874939 0.475558 0.799018 O\n0.625061 0.475558 0.299018 O\n0.125061 0.524442 0.200982 O\n0.374939 0.524442 0.700982 O\n0.168103 0.118240 0.938539 O\n0.331897 0.118240 0.438539 O\n0.831897 0.881760 0.061461 O\n0.668103 0.881760 0.561461 O\n0.337588 0.425586 0.882875 O\n0.162412 0.425586 0.382875 O\n0.662412 0.574414 0.117125 O\n0.837588 0.574414 0.617125 O\n0.140144 0.053633 0.773469 O\n0.359856 0.053633 0.273469 O\n0.859856 0.946367 0.226531 O\n0.640144 0.946367 0.726531 O\n0.344454 0.812461 0.836609 O\n0.155546 0.812461 0.336609 O\n0.655546 0.187539 0.163391 O\n0.844454 0.187539 0.663391 O\n0.152634 0.145169 0.849356 O\n0.347366 0.145169 0.349356 O\n0.847366 0.854831 0.150644 O\n0.652634 0.854831 0.650644 O\n0.958135 0.408946 0.884847 O\n0.541865 0.408946 0.384847 O\n0.041865 0.591054 0.115153 O\n0.458135 0.591054 0.615153 O\n0.965196 0.801520 0.839922 O\n0.534804 0.801520 0.339922 O\n0.034804 0.198480 0.160078 O\n0.465196 0.198480 0.660078 O\n0.135640 0.865576 0.752217 O\n0.364360 0.865576 0.252217 O\n0.864360 0.134424 0.247783 O\n0.635640 0.134424 0.747783 O\n0.081849 0.669338 0.954547 O\n0.418151 0.669338 0.454547 O\n0.918151 0.330662 0.045453 O\n0.581849 0.330662 0.545453 O\n0.210997 0.558420 0.972683 O\n0.289003 0.558420 0.472683 O\n0.789003 0.441580 0.027317 O\n0.710997 0.441580 0.527317 O\n0.774639 0.957389 0.961500 O\n0.725361 0.957389 0.461500 O\n0.225361 0.042611 0.038500 O\n0.274639 0.042611 0.538500 O\n0.618620 0.994513 0.943233 O\n0.881380 0.994513 0.443233 O\n0.381380 0.005487 0.056767 O\n0.118620 0.005487 0.556767 O\n",
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}