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{
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{
"id": "mp-1185375",
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{
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{
"id": "mp-754496",
"created_at": "2022-09-04T14:39:25.777293Z",
"structure_string": "Li20 Sb4 S4\n1.0\n4.509056 0.000000 0.000000\n0.000000 5.821702 0.000000\n0.000000 0.000000 18.945431\nLi Sb S\n20 4 4\ndirect\n0.253998 0.749612 0.701105 Li\n0.756351 0.817149 0.618052 Li\n0.250804 0.268133 0.694810 Li\n0.757779 0.944006 0.478957 Li\n0.756782 0.306074 0.582963 Li\n0.256782 0.193926 0.417037 Li\n0.257779 0.555994 0.521043 Li\n0.750804 0.231867 0.305190 Li\n0.256351 0.682851 0.381948 Li\n0.753998 0.750388 0.298895 Li\n0.246002 0.250388 0.201105 Li\n0.743649 0.182851 0.118052 Li\n0.249196 0.731867 0.194810 Li\n0.742221 0.055994 0.978957 Li\n0.743218 0.693926 0.082963 Li\n0.243218 0.806074 0.917037 Li\n0.242221 0.444006 0.021043 Li\n0.749196 0.768133 0.805190 Li\n0.243649 0.317149 0.881948 Li\n0.746002 0.249612 0.798895 Li\n0.256781 0.019621 0.567437 Sb\n0.756781 0.480379 0.432563 Sb\n0.243219 0.980379 0.067437 Sb\n0.743219 0.519621 0.932563 Sb\n0.753212 0.515020 0.700192 S\n0.253212 0.984980 0.299808 S\n0.746788 0.484980 0.200192 S\n0.246788 0.015020 0.799808 S\n",
"nsites": 28,
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"volume": 497.3247693285195,
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"formula_full": "Li20 Sb4 S4",
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{
"id": "mp-1379262",
"created_at": "2022-09-04T14:39:25.780981Z",
"structure_string": "Fe24 O32\n1.0\n6.091477 0.000000 0.000000\n0.000000 6.092231 0.000000\n0.000000 0.047245 16.978533\nFe O\n24 32\ndirect\n0.251574 0.500232 0.503383 Fe\n0.251555 0.504847 0.004568 Fe\n0.247884 0.997412 0.757218 Fe\n0.500000 0.498184 0.693652 Fe\n0.500000 0.748327 0.877089 Fe\n0.000000 0.251786 0.131715 Fe\n0.256040 0.995535 0.252745 Fe\n0.500000 0.755582 0.376658 Fe\n0.500000 0.247064 0.881205 Fe\n0.500000 0.244206 0.375838 Fe\n0.500000 0.998145 0.569233 Fe\n0.000000 0.493695 0.817387 Fe\n0.500000 0.501553 0.190833 Fe\n0.000000 0.244825 0.630345 Fe\n0.000000 0.501183 0.314052 Fe\n0.000000 0.000152 0.444164 Fe\n0.748426 0.500232 0.503383 Fe\n0.748445 0.504847 0.004568 Fe\n0.000000 0.006449 0.944815 Fe\n0.000000 0.751561 0.129422 Fe\n0.743960 0.995535 0.252745 Fe\n0.752116 0.997412 0.757218 Fe\n0.000000 0.752447 0.631354 Fe\n0.500000 0.995018 0.070997 Fe\n0.740800 0.490887 0.884778 O\n0.000000 0.272402 0.009966 O\n0.500000 0.274542 0.496381 O\n0.763164 0.497148 0.625041 O\n0.265190 0.499912 0.380021 O\n0.000000 0.245832 0.748783 O\n0.784694 0.990975 0.131857 O\n0.500000 0.722362 0.001155 O\n0.500000 0.770707 0.258197 O\n0.500000 0.752172 0.756189 O\n0.256267 0.016147 0.883098 O\n0.000000 0.279397 0.509235 O\n0.236836 0.497148 0.625041 O\n0.500000 0.278240 0.001344 O\n0.000000 0.240486 0.251011 O\n0.216121 0.510206 0.123889 O\n0.259200 0.490887 0.884778 O\n0.724312 0.999493 0.375422 O\n0.000000 0.719442 0.509639 O\n0.500000 0.248812 0.761802 O\n0.275688 0.999493 0.375422 O\n0.783879 0.510206 0.123889 O\n0.000000 0.747052 0.750325 O\n0.500000 0.723294 0.496835 O\n0.734810 0.499912 0.380021 O\n0.000000 0.737346 0.010081 O\n0.215306 0.990975 0.131857 O\n0.000000 0.760056 0.248066 O\n0.779208 0.998966 0.630261 O\n0.500000 0.227717 0.256648 O\n0.220792 0.998966 0.630261 O\n0.743733 0.016147 0.883098 O\n",
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"elements": [
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"volume": 630.084990182958,
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"formula_full": "Fe24 O32",
"formula_reduced": "Fe3O4",
"formula_anonymous": "A3B4",
"energy": -399.06648845,
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{
"id": "mp-632810",
"created_at": "2022-09-04T14:39:25.783809Z",
"structure_string": "Pr3 Ga10 Ni1\n1.0\n4.268016 0.000000 0.000000\n0.000000 4.319596 0.000000\n0.000000 0.000000 15.399241\nPr Ga Ni\n3 10 1\ndirect\n0.000000 0.500000 0.500000 Pr\n0.000000 0.000000 0.247070 Pr\n0.000000 0.000000 0.752930 Pr\n0.500000 0.500000 0.182911 Ga\n0.500000 0.500000 0.817089 Ga\n0.500000 0.500000 0.342022 Ga\n0.500000 0.500000 0.657978 Ga\n0.500000 0.000000 0.419132 Ga\n0.500000 0.000000 0.580868 Ga\n0.500000 0.000000 0.084829 Ga\n0.500000 0.000000 0.915171 Ga\n0.000000 0.500000 0.083696 Ga\n0.000000 0.500000 0.916304 Ga\n0.000000 0.000000 0.000000 Ni\n",
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{
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"created_at": "2022-09-04T14:39:25.790054Z",
"structure_string": "La8 Zr4 Se20\n1.0\n7.852185 0.000000 0.000000\n0.000000 8.496295 0.000000\n0.000000 0.000000 12.320404\nLa Zr Se\n8 4 20\ndirect\n0.969478 0.001912 0.177272 La\n0.530522 0.498088 0.677272 La\n0.030522 0.501912 0.822728 La\n0.469478 0.998088 0.322728 La\n0.030522 0.998088 0.822728 La\n0.469478 0.501912 0.322728 La\n0.969478 0.498088 0.177272 La\n0.530522 0.001912 0.677272 La\n0.421514 0.750000 0.008132 Zr\n0.078486 0.750000 0.508132 Zr\n0.578486 0.250000 0.991868 Zr\n0.921514 0.250000 0.491868 Zr\n0.835836 0.962738 0.414980 Se\n0.664164 0.537262 0.914980 Se\n0.164164 0.462738 0.585020 Se\n0.335836 0.037262 0.085020 Se\n0.164164 0.037262 0.585020 Se\n0.335836 0.462738 0.085020 Se\n0.835836 0.537262 0.414980 Se\n0.664164 0.962738 0.914980 Se\n0.658421 0.750000 0.181713 Se\n0.841579 0.750000 0.681713 Se\n0.341579 0.250000 0.818287 Se\n0.158421 0.250000 0.318287 Se\n0.444124 0.750000 0.505874 Se\n0.055876 0.750000 0.005874 Se\n0.555876 0.250000 0.494126 Se\n0.944124 0.250000 0.994126 Se\n0.181159 0.750000 0.293677 Se\n0.318841 0.750000 0.793677 Se\n0.818841 0.250000 0.706323 Se\n0.681159 0.250000 0.206323 Se\n",
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{
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"structure_string": "Na6 Ni4 P4 C4 O28\n1.0\n8.375738 0.000000 0.000000\n-1.961894 8.143113 0.000000\n-3.142496 -3.779559 8.885205\nNa Ni P C O\n6 4 4 4 28\ndirect\n0.478299 0.517344 0.739610 Na\n0.521701 0.482656 0.260390 Na\n0.003057 0.005227 0.752037 Na\n0.754234 0.240297 0.746035 Na\n0.996943 0.994773 0.247963 Na\n0.245766 0.759703 0.253965 Na\n0.816962 0.560796 0.654042 Ni\n0.183038 0.439204 0.345958 Ni\n0.313518 0.059010 0.655185 Ni\n0.686482 0.940990 0.344815 Ni\n0.949674 0.701569 0.427001 P\n0.445108 0.194428 0.423488 P\n0.050326 0.298431 0.572999 P\n0.554892 0.805572 0.576512 P\n0.980820 0.728240 0.925705 C\n0.019180 0.271760 0.074295 C\n0.481019 0.233454 0.925285 C\n0.518981 0.766546 0.074715 C\n0.431755 0.676880 0.937352 O\n0.662936 0.725343 0.674408 O\n0.593991 0.343144 0.572153 O\n0.180117 0.422048 0.533053 O\n0.819883 0.577952 0.466947 O\n0.406009 0.656856 0.427847 O\n0.036751 0.602422 0.334573 O\n0.337064 0.274657 0.325592 O\n0.518393 0.078944 0.327023 O\n0.475599 0.724469 0.177219 O\n0.973690 0.228229 0.173687 O\n0.160009 0.417298 0.135438 O\n0.659910 0.908923 0.130815 O\n0.568245 0.323120 0.062648 O\n0.937783 0.183850 0.935195 O\n0.839991 0.582702 0.864562 O\n0.340090 0.091077 0.869185 O\n0.524401 0.275531 0.822781 O\n0.026310 0.771771 0.826313 O\n0.963249 0.397578 0.665427 O\n0.160394 0.220535 0.674321 O\n0.481607 0.921056 0.672977 O\n0.094031 0.852925 0.574800 O\n0.686860 0.933372 0.538110 O\n0.313140 0.066628 0.461890 O\n0.905969 0.147075 0.425200 O\n0.839606 0.779465 0.325679 O\n0.062217 0.816150 0.064805 O\n",
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{
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{
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"formula_full": "Nd2 Ta14 O38",
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{
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"created_at": "2022-09-04T14:39:25.816310Z",
"structure_string": "Nb4 Br10\n1.0\n5.665999 -7.466477 0.000000\n5.665999 7.466477 0.000000\n0.000000 0.000000 6.026792\nNb Br\n4 10\ndirect\n0.827845 0.827845 0.000000 Nb\n0.827845 0.827845 0.500000 Nb\n0.172155 0.172155 0.500000 Nb\n0.172155 0.172155 0.000000 Nb\n0.027789 0.322735 0.750000 Br\n0.410494 0.262089 0.750000 Br\n0.911797 0.088203 0.250000 Br\n0.088203 0.911797 0.750000 Br\n0.262089 0.410494 0.250000 Br\n0.737911 0.589506 0.750000 Br\n0.322735 0.027789 0.250000 Br\n0.589506 0.737911 0.250000 Br\n0.677265 0.972211 0.750000 Br\n0.972211 0.677265 0.250000 Br\n",
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]
}