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{
"id": "mp-1223386",
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"structure_string": "K1 Rb2 Mo1 O3 F3\n1.0\n0.000000 4.580644 4.639744\n4.458942 0.000000 4.639744\n4.458942 4.580644 0.000000\nK Rb Mo O F\n1 2 1 3 3\ndirect\n0.503919 0.503919 0.496081 K\n0.759966 0.759966 0.740034 Rb\n0.259966 0.259966 0.240034 Rb\n0.019067 0.019067 0.980933 Mo\n0.180501 0.778256 0.819499 O\n0.211287 0.211287 0.788713 O\n0.778256 0.180501 0.221744 O\n0.225779 0.783168 0.216832 F\n0.778092 0.778092 0.221908 F\n0.783168 0.225779 0.774221 F\n",
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{
"id": "mp-1023157",
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"structure_string": "Mg12 Mn2 Fe2\n1.0\n4.855553 0.000000 0.000000\n0.000000 6.036490 0.000000\n0.000000 0.000000 10.503495\nMg Mn Fe\n12 2 2\ndirect\n0.500000 0.249933 0.417205 Mg\n0.500000 0.750067 0.417205 Mg\n0.000000 0.746396 0.089033 Mg\n0.000000 0.253604 0.089033 Mg\n0.000000 0.000000 0.327934 Mg\n0.000000 0.500000 0.325908 Mg\n0.500000 0.749933 0.917205 Mg\n0.500000 0.250067 0.917205 Mg\n0.000000 0.246396 0.589033 Mg\n0.000000 0.753604 0.589033 Mg\n0.000000 0.500000 0.827934 Mg\n0.000000 0.000000 0.825908 Mg\n0.500000 0.000000 0.166048 Mn\n0.500000 0.500000 0.666048 Mn\n0.500000 0.500000 0.167630 Fe\n0.500000 0.000000 0.667630 Fe\n",
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},
{
"id": "mp-773463",
"created_at": "2022-09-04T14:40:25.284060Z",
"structure_string": "K4 Co2 P2 C2 O14\n1.0\n6.961933 0.000000 0.000000\n0.000000 5.536446 0.000000\n0.000000 0.099049 9.506460\nK Co P C O\n4 2 2 2 14\ndirect\n0.479448 0.243368 0.754723 K\n0.020552 0.243368 0.754723 K\n0.520552 0.756632 0.245277 K\n0.979448 0.756632 0.245277 K\n0.750000 0.769429 0.636701 Co\n0.250000 0.230571 0.363299 Co\n0.250000 0.722188 0.567812 P\n0.750000 0.277812 0.432188 P\n0.750000 0.727673 0.900736 C\n0.250000 0.272327 0.099264 C\n0.250000 0.282507 0.967490 O\n0.750000 0.932187 0.828233 O\n0.750000 0.540079 0.818274 O\n0.066760 0.755657 0.656632 O\n0.433240 0.755657 0.656632 O\n0.750000 0.108428 0.563678 O\n0.250000 0.451462 0.512194 O\n0.750000 0.548538 0.487806 O\n0.250000 0.891572 0.436322 O\n0.566760 0.244343 0.343368 O\n0.933240 0.244343 0.343368 O\n0.250000 0.459921 0.181726 O\n0.250000 0.067813 0.171767 O\n0.750000 0.717493 0.032510 O\n",
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"elements": [
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],
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"density": 2.6475603573026167,
"density_atomic": 0.06549852330944766,
"volume": 366.42047465119236,
"volume_molar": 9.194315315397885,
"formula_full": "K4 Co2 P2 C2 O14",
"formula_reduced": "K2CoPCO7",
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"energy": -167.75345271,
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"spacegroup": 11
},
{
"id": "mp-685149",
"created_at": "2022-09-04T14:40:25.280109Z",
"structure_string": "K5 Sb4\n1.0\n6.555164 0.000000 0.000000\n-0.742741 6.846831 0.000000\n-0.006389 -0.228245 8.473393\nK Sb\n5 4\ndirect\n0.735404 0.292302 0.977258 K\n0.709071 0.977771 0.359212 K\n0.000000 0.500000 0.500000 K\n0.290929 0.022229 0.640788 K\n0.264596 0.707698 0.022742 K\n0.516752 0.475574 0.333849 Sb\n0.779563 0.821194 0.786098 Sb\n0.220437 0.178806 0.213902 Sb\n0.483248 0.524426 0.666151 Sb\n",
"nsites": 9,
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"elements": [
"K",
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],
"chemical_system": "K-Sb",
"density": 2.980171640006947,
"density_atomic": 0.023665298671424816,
"volume": 380.30367268794487,
"volume_molar": 25.44713609413079,
"formula_full": "K5 Sb4",
"formula_reduced": "K5Sb4",
"formula_anonymous": "A4B5",
"energy": -26.24887806,
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"spacegroup": 2
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{
"id": "mp-1219683",
"created_at": "2022-09-04T14:40:25.278592Z",
"structure_string": "Rb6 Ti8 Tl2 P8 O40\n1.0\n10.688237 0.000000 0.000000\n0.000000 6.575444 0.000000\n0.000000 0.022099 13.125163\nRb Ti Tl P O\n6 8 2 8 40\ndirect\n0.424846 0.695237 0.894378 Rb\n0.924846 0.304763 0.105622 Rb\n0.674308 0.282912 0.883184 Rb\n0.174308 0.717088 0.116816 Rb\n0.173548 0.784224 0.616140 Rb\n0.673548 0.215776 0.383860 Rb\n0.997790 0.998629 0.871282 Ti\n0.497790 0.001371 0.128718 Ti\n0.497941 0.498151 0.629136 Ti\n0.997941 0.501849 0.370864 Ti\n0.746187 0.765459 0.746889 Ti\n0.246187 0.234541 0.253111 Ti\n0.246269 0.264676 0.752973 Ti\n0.746269 0.735324 0.247027 Ti\n0.924847 0.199206 0.604921 Tl\n0.424847 0.800794 0.395079 Tl\n0.487871 0.002381 0.680228 P\n0.987871 0.997619 0.319772 P\n0.987938 0.501809 0.819617 P\n0.487938 0.498191 0.180383 P\n0.740918 0.834619 0.999633 P\n0.240918 0.165381 0.000367 P\n0.240694 0.335001 0.500030 P\n0.740694 0.664999 0.499970 P\n0.852191 0.979754 0.986075 O\n0.352191 0.020246 0.013925 O\n0.352302 0.481156 0.513048 O\n0.852302 0.518844 0.486952 O\n0.762083 0.695954 0.095117 O\n0.262083 0.304046 0.904883 O\n0.261471 0.197120 0.404656 O\n0.761471 0.802880 0.595344 O\n0.516645 0.191964 0.614040 O\n0.016645 0.808036 0.385960 O\n0.016638 0.691172 0.885850 O\n0.516638 0.308828 0.114150 O\n0.373025 0.044467 0.750994 O\n0.873025 0.955533 0.249006 O\n0.873024 0.544508 0.748736 O\n0.373024 0.455492 0.251264 O\n0.611863 0.548461 0.722982 O\n0.111863 0.451539 0.277018 O\n0.112328 0.048705 0.777436 O\n0.612328 0.951295 0.222564 O\n0.358567 0.459787 0.720652 O\n0.858567 0.540213 0.279348 O\n0.858374 0.960533 0.779078 O\n0.358374 0.039467 0.220922 O\n0.601079 0.957820 0.751339 O\n0.101079 0.042180 0.248661 O\n0.101352 0.458142 0.748572 O\n0.601352 0.541858 0.251428 O\n0.618254 0.961081 0.014325 O\n0.118254 0.038919 0.985675 O\n0.117929 0.461191 0.485778 O\n0.617929 0.538809 0.514222 O\n0.457580 0.812673 0.614810 O\n0.957580 0.187327 0.385190 O\n0.957566 0.312705 0.885390 O\n0.457566 0.687295 0.114610 O\n0.719375 0.703024 0.902480 O\n0.219375 0.296976 0.097520 O\n0.220277 0.203911 0.597504 O\n0.720277 0.796089 0.402496 O\n",
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],
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"density": 3.9464659748246085,
"density_atomic": 0.06938156787398947,
"volume": 922.4351936848205,
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"formula_full": "Rb6 Ti8 Tl2 P8 O40",
"formula_reduced": "Rb3Ti4Tl(PO5)4",
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"energy": -505.44281155,
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"spacegroup": 4
},
{
"id": "mp-1027286",
"created_at": "2022-09-04T14:40:25.275458Z",
"structure_string": "Te2 Mo2 W2 Se2 S4\n1.0\n1.652886 -2.862883 0.000000\n1.652886 2.862883 0.000000\n0.000000 0.000000 37.617550\nTe Mo W Se S\n2 2 2 2 4\ndirect\n0.333333 0.666667 0.332572 Te\n0.333333 0.666667 0.230989 Te\n0.333333 0.666667 0.093909 Mo\n0.666667 0.333333 0.281788 Mo\n0.333333 0.666667 0.469686 W\n0.666667 0.333333 0.657537 W\n0.333333 0.666667 0.702386 Se\n0.333333 0.666667 0.612697 Se\n0.666667 0.333333 0.053277 S\n0.666667 0.333333 0.428930 S\n0.666667 0.333333 0.134550 S\n0.666667 0.333333 0.510427 S\n",
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],
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"density": 5.1350626326628594,
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"volume": 356.0139399964025,
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"formula_full": "Te2 Mo2 W2 Se2 S4",
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{
"id": "mp-1218393",
"created_at": "2022-09-04T14:40:25.273023Z",
"structure_string": "Sr2 Ca2 Mn4 O12\n1.0\n5.429536 0.000000 0.000000\n0.000000 5.467739 0.000000\n0.000000 0.000000 7.682993\nSr Ca Mn O\n2 2 4 12\ndirect\n0.011549 0.245891 0.500000 Sr\n0.511549 0.754109 0.500000 Sr\n0.994227 0.249500 0.000000 Ca\n0.494227 0.750500 0.000000 Ca\n0.501332 0.250409 0.754309 Mn\n0.001332 0.749591 0.245691 Mn\n0.501332 0.250409 0.245691 Mn\n0.001332 0.749591 0.754309 Mn\n0.229417 0.480719 0.785246 O\n0.729417 0.519281 0.214754 O\n0.768844 0.020026 0.267414 O\n0.268844 0.979974 0.732586 O\n0.768844 0.020026 0.732586 O\n0.268844 0.979974 0.267414 O\n0.229417 0.480719 0.214754 O\n0.729417 0.519281 0.785246 O\n0.497950 0.187991 0.000000 O\n0.997950 0.812009 0.000000 O\n0.497090 0.291779 0.500000 O\n0.997090 0.708221 0.500000 O\n",
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"formula_full": "Sr2 Ca2 Mn4 O12",
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{
"id": "mp-1209575",
"created_at": "2022-09-04T14:40:25.272124Z",
"structure_string": "Rb8 Nd4 I20\n1.0\n9.493513 0.000000 0.000000\n0.000000 10.027378 0.000000\n0.000000 0.000000 15.134376\nRb Nd I\n8 4 20\ndirect\n0.944602 0.003673 0.826944 Rb\n0.055398 0.996327 0.173056 Rb\n0.444602 0.996327 0.673056 Rb\n0.055398 0.503673 0.173056 Rb\n0.555398 0.003673 0.326944 Rb\n0.944602 0.496327 0.826944 Rb\n0.555398 0.496327 0.326944 Rb\n0.444602 0.503673 0.673056 Rb\n0.922357 0.750000 0.504379 Nd\n0.077643 0.250000 0.495621 Nd\n0.422357 0.250000 0.995621 Nd\n0.577643 0.750000 0.004379 Nd\n0.121906 0.750000 0.674363 I\n0.878094 0.250000 0.325637 I\n0.621906 0.250000 0.825637 I\n0.378094 0.750000 0.174363 I\n0.837429 0.044365 0.573351 I\n0.162571 0.955635 0.426649 I\n0.337429 0.955635 0.926649 I\n0.162571 0.544365 0.426649 I\n0.662571 0.044365 0.073351 I\n0.837429 0.455635 0.573351 I\n0.662571 0.455635 0.073351 I\n0.337429 0.544365 0.926649 I\n0.582532 0.750000 0.509926 I\n0.417468 0.250000 0.490074 I\n0.082532 0.250000 0.990074 I\n0.917468 0.750000 0.009926 I\n0.658459 0.750000 0.800785 I\n0.341541 0.250000 0.199215 I\n0.158459 0.250000 0.699215 I\n0.841541 0.750000 0.300785 I\n",
"nsites": 32,
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"formula_full": "Rb8 Nd4 I20",
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{
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"created_at": "2022-09-04T14:40:25.267648Z",
"structure_string": "Co2 As2 S2\n1.0\n3.494663 0.000000 0.000000\n0.000000 4.595515 0.000000\n0.000000 0.000000 5.573013\nCo As S\n2 2 2\ndirect\n0.500000 0.736468 0.497122 Co\n0.000000 0.263532 0.997122 Co\n0.000000 0.039270 0.371798 As\n0.500000 0.960730 0.871798 As\n0.500000 0.548259 0.124930 S\n0.000000 0.451741 0.624930 S\n",
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{
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"created_at": "2022-09-04T14:40:25.264014Z",
"structure_string": "Sr8 Si4\n1.0\n5.149632 0.000000 0.000000\n0.000000 8.131755 0.000000\n0.000000 0.000000 9.617164\nSr Si\n8 4\ndirect\n0.750000 0.981182 0.826700 Sr\n0.250000 0.018818 0.173300 Sr\n0.750000 0.481182 0.673300 Sr\n0.250000 0.518818 0.326700 Sr\n0.250000 0.650486 0.922147 Sr\n0.750000 0.349514 0.077853 Sr\n0.250000 0.150486 0.577853 Sr\n0.750000 0.849514 0.422147 Sr\n0.250000 0.252304 0.897544 Si\n0.750000 0.747696 0.102456 Si\n0.250000 0.752304 0.602456 Si\n0.750000 0.247696 0.397544 Si\n",
"nsites": 12,
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"formula_full": "Sr8 Si4",
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"updated_at": "2021-11-28T01:34:46.573000Z",
"spacegroup": 62
},
{
"id": "mp-773024",
"created_at": "2022-09-04T14:40:25.263657Z",
"structure_string": "Li4 Ca8 Nb12 O40\n1.0\n5.555017 0.000000 0.000000\n0.000000 5.539066 0.000000\n0.000000 0.215396 27.479269\nLi Ca Nb O\n4 8 12 40\ndirect\n0.005099 0.250905 0.749140 Li\n0.505236 0.249409 0.760486 Li\n0.494764 0.249409 0.260486 Li\n0.994901 0.250905 0.249140 Li\n0.240278 0.989893 0.584325 Ca\n0.759722 0.989893 0.084325 Ca\n0.767764 0.514163 0.580710 Ca\n0.267111 0.483703 0.920281 Ca\n0.232236 0.514163 0.080710 Ca\n0.732889 0.483703 0.420281 Ca\n0.739504 0.011487 0.916482 Ca\n0.260496 0.011487 0.416482 Ca\n0.248215 0.993652 0.843991 Nb\n0.749668 0.999694 0.500064 Nb\n0.751785 0.993652 0.343991 Nb\n0.250332 0.999694 0.000064 Nb\n0.760796 0.503015 0.843985 Nb\n0.239204 0.503015 0.343985 Nb\n0.249930 0.499565 0.500042 Nb\n0.258940 0.496988 0.656597 Nb\n0.750070 0.499565 0.000042 Nb\n0.741060 0.496988 0.156597 Nb\n0.751903 0.005779 0.656741 Nb\n0.248097 0.005779 0.156741 Nb\n0.213355 0.002864 0.779007 O\n0.786645 0.002864 0.279007 O\n0.812965 0.952502 0.569807 O\n0.187035 0.952502 0.069807 O\n0.940181 0.810843 0.983169 O\n0.059819 0.810843 0.483169 O\n0.505319 0.752960 0.640506 O\n0.505825 0.748001 0.860369 O\n0.005180 0.751274 0.653636 O\n0.006507 0.745849 0.868542 O\n0.494681 0.752960 0.140506 O\n0.494175 0.748001 0.360369 O\n0.994820 0.751274 0.153636 O\n0.993493 0.745849 0.368542 O\n0.567898 0.682457 0.499781 O\n0.432102 0.682457 0.999781 O\n0.204516 0.561435 0.569742 O\n0.795484 0.561435 0.069742 O\n0.795779 0.496230 0.779007 O\n0.204221 0.496230 0.279007 O\n0.280390 0.430379 0.720749 O\n0.719610 0.430379 0.220749 O\n0.700415 0.436093 0.930075 O\n0.299585 0.436093 0.430075 O\n0.932729 0.317990 0.499838 O\n0.067271 0.317990 0.999838 O\n0.506649 0.253562 0.630911 O\n0.504917 0.248134 0.844369 O\n0.005989 0.252291 0.638026 O\n0.004916 0.246765 0.862926 O\n0.493351 0.253562 0.130911 O\n0.495083 0.248134 0.344369 O\n0.994011 0.252291 0.138026 O\n0.995084 0.246765 0.362926 O\n0.439002 0.188222 0.516509 O\n0.560998 0.188222 0.016509 O\n0.315784 0.052106 0.930091 O\n0.684216 0.052106 0.430091 O\n0.730949 0.069799 0.720770 O\n0.269051 0.069799 0.220770 O\n",
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],
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"volume_molar": 7.956059753381772,
"formula_full": "Li4 Ca8 Nb12 O40",
"formula_reduced": "LiCa2Nb3O10",
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"updated_at": "2021-11-28T01:35:06.639000Z",
"spacegroup": 7
},
{
"id": "mp-504614",
"created_at": "2022-09-04T14:40:25.259961Z",
"structure_string": "Sm6 Ga4 Ni12\n1.0\n-4.488157 4.488157 4.488157\n4.488157 -4.488157 4.488157\n4.488157 4.488157 -4.488157\nSm Ga Ni\n6 4 12\ndirect\n0.289199 0.289199 0.000000 Sm\n0.000000 0.289199 0.289199 Sm\n0.000000 0.710801 0.710801 Sm\n0.710801 0.000000 0.710801 Sm\n0.289199 0.000000 0.289199 Sm\n0.710801 0.710801 0.000000 Sm\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.500000 Ga\n0.500000 0.000000 0.000000 Ga\n0.000000 0.500000 0.000000 Ga\n0.662581 0.662581 0.325162 Ni\n0.000000 0.337419 0.662581 Ni\n0.325162 0.662581 0.662581 Ni\n0.662581 0.325162 0.662581 Ni\n0.337419 0.000000 0.662581 Ni\n0.662581 0.337419 0.000000 Ni\n0.337419 0.662581 0.000000 Ni\n0.337419 0.674838 0.337419 Ni\n0.000000 0.662581 0.337419 Ni\n0.662581 0.000000 0.337419 Ni\n0.674838 0.337419 0.337419 Ni\n0.337419 0.337419 0.674838 Ni\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Ga-Ni-Sm",
"density": 8.657295105501731,
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"volume": 361.6297182148081,
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"formula_full": "Sm6 Ga4 Ni12",
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"updated_at": "2021-11-28T01:34:49.386000Z",
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}
]
}