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{
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{
"id": "mp-754340",
"created_at": "2022-09-04T14:42:59.056343Z",
"structure_string": "Li4 Ti3 Cr3 W2 O16\n1.0\n2.982672 5.176691 0.000000\n-2.982672 5.176691 0.000000\n0.000000 0.189885 9.840999\nLi Ti Cr W O\n4 3 3 2 16\ndirect\n0.664778 0.664778 0.103027 Li\n0.998847 0.998847 0.007917 Li\n0.996651 0.996651 0.505478 Li\n0.333499 0.333499 0.599509 Li\n0.337553 0.835396 0.784585 Ti\n0.835396 0.337553 0.784585 Ti\n0.169067 0.169067 0.285766 Ti\n0.829815 0.829815 0.788303 Cr\n0.171132 0.660710 0.286752 Cr\n0.660710 0.171132 0.286752 Cr\n0.668663 0.668663 0.511786 W\n0.336325 0.336325 0.014571 W\n0.325882 0.840827 0.397115 O\n0.518829 0.518829 0.659118 O\n0.661437 0.661437 0.894690 O\n0.999340 0.999340 0.690032 O\n0.004004 0.004004 0.191592 O\n0.840827 0.325882 0.397115 O\n0.516932 0.963341 0.662354 O\n0.963341 0.516932 0.662354 O\n0.162999 0.162999 0.895052 O\n0.836201 0.836201 0.401334 O\n0.038765 0.478905 0.160806 O\n0.478905 0.038765 0.160806 O\n0.326849 0.326849 0.393081 O\n0.163031 0.675128 0.901993 O\n0.483142 0.483142 0.163768 O\n0.675128 0.163031 0.901993 O\n",
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{
"id": "mp-780523",
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"structure_string": "Li8 Fe8 S16 O64\n1.0\n9.075780 0.000000 0.000000\n0.000000 9.241973 0.000000\n0.000000 0.076603 13.778772\nLi Fe S O\n8 8 16 64\ndirect\n0.043067 0.945558 0.378337 Li\n0.956933 0.945558 0.878337 Li\n0.536503 0.556065 0.371994 Li\n0.463497 0.556065 0.871994 Li\n0.802498 0.230943 0.126641 Li\n0.197502 0.230943 0.626641 Li\n0.478070 0.041625 0.626414 Li\n0.521930 0.041625 0.126414 Li\n0.147688 0.852945 0.125018 Fe\n0.852312 0.852945 0.625018 Fe\n0.646168 0.640233 0.125240 Fe\n0.353832 0.640233 0.625240 Fe\n0.143513 0.364300 0.372648 Fe\n0.856487 0.364300 0.872648 Fe\n0.646271 0.139791 0.375700 Fe\n0.353729 0.139791 0.875700 Fe\n0.185626 0.924225 0.725273 S\n0.814374 0.924225 0.225273 S\n0.564852 0.838156 0.488720 S\n0.435148 0.838156 0.988720 S\n0.065632 0.659181 0.490372 S\n0.934368 0.659181 0.990372 S\n0.316472 0.574205 0.221256 S\n0.683528 0.574205 0.721256 S\n0.814385 0.426084 0.277206 S\n0.185615 0.426084 0.777206 S\n0.563939 0.337969 0.010965 S\n0.436061 0.337969 0.510965 S\n0.064856 0.158751 0.009385 S\n0.935144 0.158751 0.509385 S\n0.686387 0.077593 0.776725 S\n0.313613 0.077593 0.276725 S\n0.549746 0.999418 0.473116 O\n0.450254 0.999418 0.973116 O\n0.253804 0.984274 0.351991 O\n0.746196 0.984274 0.851991 O\n0.779279 0.980203 0.325232 O\n0.220721 0.980203 0.825232 O\n0.020171 0.920354 0.722098 O\n0.979829 0.920354 0.222098 O\n0.525083 0.812931 0.079895 O\n0.474917 0.812931 0.579895 O\n0.279511 0.802628 0.012864 O\n0.720489 0.802628 0.512864 O\n0.246268 0.776048 0.717753 O\n0.753732 0.776048 0.217753 O\n0.515151 0.756491 0.406478 O\n0.484849 0.756491 0.906478 O\n0.021502 0.745270 0.407029 O\n0.978498 0.745270 0.907029 O\n0.257237 0.726351 0.217264 O\n0.742763 0.726351 0.717264 O\n0.222531 0.693872 0.516366 O\n0.777469 0.693872 0.016366 O\n0.024574 0.690550 0.079146 O\n0.975426 0.690550 0.579146 O\n0.484956 0.586240 0.222850 O\n0.515044 0.586240 0.722850 O\n0.715602 0.518871 0.823489 O\n0.284398 0.518871 0.323489 O\n0.747981 0.512890 0.351941 O\n0.252019 0.512890 0.851941 O\n0.052793 0.501356 0.470773 O\n0.947207 0.501356 0.970773 O\n0.547694 0.496950 0.026152 O\n0.452306 0.496950 0.526152 O\n0.738154 0.483208 0.645900 O\n0.261846 0.483208 0.145900 O\n0.776201 0.477143 0.175692 O\n0.223799 0.477143 0.675692 O\n0.978028 0.420852 0.281394 O\n0.021972 0.420852 0.781394 O\n0.523487 0.308622 0.420537 O\n0.476513 0.308622 0.920537 O\n0.722613 0.302263 0.989342 O\n0.277387 0.302263 0.489342 O\n0.757462 0.270779 0.278372 O\n0.242538 0.270779 0.778372 O\n0.520522 0.251980 0.094872 O\n0.479478 0.251980 0.594872 O\n0.011104 0.236254 0.093061 O\n0.988896 0.236254 0.593061 O\n0.743759 0.228086 0.783052 O\n0.256241 0.228086 0.283052 O\n0.779787 0.198437 0.485954 O\n0.220213 0.198437 0.985954 O\n0.025664 0.187629 0.418824 O\n0.974336 0.187629 0.918824 O\n0.518724 0.083114 0.778683 O\n0.481276 0.083114 0.278683 O\n0.718096 0.020955 0.675900 O\n0.281904 0.020955 0.175900 O\n0.247760 0.020408 0.650195 O\n0.752240 0.020408 0.150195 O\n0.053670 0.997053 0.022974 O\n0.946330 0.997053 0.522974 O\n",
"nsites": 96,
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"elements": [
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],
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"density_atomic": 0.08306385136743283,
"volume": 1155.7374046544523,
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"formula_full": "Li8 Fe8 S16 O64",
"formula_reduced": "LiFe(SO4)2",
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"spacegroup": 7
},
{
"id": "mp-1662795",
"created_at": "2022-09-04T14:42:59.128226Z",
"structure_string": "Li8 Ti4 Fe6 Sb6 O32\n1.0\n3.180251 5.406944 -0.077193\n-9.281149 5.253907 0.026035\n-0.081732 -0.095159 9.824750\nLi Ti Fe Sb O\n8 4 6 6 32\ndirect\n0.504064 0.163962 0.899199 Li\n0.015449 0.659775 0.895321 Li\n0.983803 0.012433 0.985068 Li\n0.482945 0.503460 0.982560 Li\n0.001978 0.001953 0.504493 Li\n0.504867 0.503249 0.501562 Li\n0.476209 0.838623 0.401009 Li\n0.981483 0.331145 0.402777 Li\n0.521210 0.154808 0.499704 Ti\n0.021546 0.654368 0.502768 Ti\n0.554194 0.817947 0.967640 Ti\n0.041817 0.329622 0.973595 Ti\n0.237036 0.589859 0.208582 Fe\n0.759256 0.909817 0.708076 Fe\n0.255684 0.406185 0.707122 Fe\n0.729591 0.085497 0.213983 Fe\n0.514726 0.663870 0.710219 Fe\n0.014793 0.165819 0.713258 Fe\n0.269500 0.908457 0.717359 Sb\n0.765383 0.407077 0.714309 Sb\n0.494437 0.335420 0.222830 Sb\n0.989594 0.837458 0.217096 Sb\n0.238146 0.090452 0.220831 Sb\n0.743630 0.593144 0.214038 Sb\n0.247427 0.229491 0.356677 O\n0.761676 0.754182 0.330386 O\n0.470826 0.157482 0.103705 O\n0.975667 0.679986 0.103163 O\n0.991364 0.000951 0.318007 O\n0.503277 0.529282 0.320135 O\n0.021750 0.991152 0.801791 O\n0.521074 0.492970 0.797246 O\n0.210173 0.928782 0.107961 O\n0.735624 0.438715 0.100951 O\n0.741129 0.078865 0.581360 O\n0.243447 0.578870 0.578020 O\n0.499025 0.830031 0.608073 O\n0.991695 0.329405 0.604365 O\n0.742213 0.754815 0.856921 O\n0.231998 0.261889 0.859512 O\n0.525437 0.325556 0.592114 O\n0.032492 0.822872 0.595780 O\n0.275712 0.067314 0.600015 O\n0.778020 0.572339 0.593110 O\n0.703434 0.236697 0.350770 O\n0.196060 0.750032 0.340689 O\n0.468827 0.020534 0.344747 O\n0.972672 0.530506 0.342808 O\n0.499442 0.973566 0.850497 O\n0.993668 0.478076 0.839205 O\n0.290695 0.761609 0.849757 O\n0.780947 0.263514 0.849194 O\n0.756637 0.915544 0.092974 O\n0.216247 0.437406 0.073744 O\n0.511905 0.672606 0.089291 O\n0.008399 0.170866 0.099307 O\n",
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"formula_full": "Li8 Ti4 Fe6 Sb6 O32",
"formula_reduced": "Li4Ti2Fe3Sb3O16",
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{
"id": "mp-779475",
"created_at": "2022-09-04T14:42:59.349671Z",
"structure_string": "Li6 Mn12 B12 O36\n1.0\n5.303647 0.000000 0.000000\n-2.320676 11.201738 0.000000\n-0.341201 -5.574494 12.533920\nLi Mn B O\n6 12 12 36\ndirect\n0.741462 0.765382 0.105977 Li\n0.401774 0.100810 0.435778 Li\n0.584267 0.453477 0.288177 Li\n0.459778 0.606946 0.698378 Li\n0.280194 0.270543 0.861003 Li\n0.233589 0.777799 0.623895 Li\n0.675245 0.025930 0.143674 Mn\n0.996889 0.304710 0.171448 Mn\n0.397128 0.476374 0.095386 Mn\n0.942872 0.201267 0.568193 Mn\n0.344989 0.362237 0.483545 Mn\n0.733152 0.138013 0.761144 Mn\n0.285567 0.868837 0.239497 Mn\n0.671819 0.645539 0.515122 Mn\n0.070739 0.814366 0.434664 Mn\n0.604670 0.521388 0.890930 Mn\n0.015498 0.697787 0.822494 Mn\n0.329324 0.983928 0.852676 Mn\n0.433509 0.209649 0.072259 B\n0.232921 0.132736 0.258369 B\n0.157242 0.641908 0.019093 B\n0.512443 0.700801 0.321949 B\n0.904967 0.473283 0.599378 B\n0.185979 0.032684 0.662396 B\n0.827193 0.976542 0.345369 B\n0.104133 0.524115 0.402716 B\n0.472255 0.295931 0.670744 B\n0.839437 0.357142 0.984694 B\n0.758071 0.862433 0.736525 B\n0.564810 0.799770 0.923274 B\n0.657569 0.184147 0.104162 O\n0.028428 0.164883 0.217146 O\n0.979937 0.411170 0.087570 O\n0.292484 0.013004 0.194890 O\n0.379254 0.330727 0.145603 O\n0.733147 0.060420 0.427915 O\n0.393141 0.600981 0.029039 O\n0.935860 0.444182 0.315414 O\n0.703071 0.861624 0.019312 O\n0.370820 0.209368 0.354813 O\n0.990707 0.091471 0.647770 O\n0.554618 0.594154 0.239356 O\n0.961751 0.356075 0.529062 O\n0.080560 0.729134 0.106158 O\n0.685836 0.909469 0.243062 O\n0.340556 0.248540 0.564790 O\n0.346028 0.491203 0.420029 O\n0.688778 0.247351 0.674356 O\n0.307477 0.757301 0.313056 O\n0.655715 0.494314 0.583933 O\n0.664430 0.749583 0.418509 O\n0.318719 0.093497 0.768503 O\n0.936639 0.283053 0.898715 O\n0.061579 0.640141 0.478170 O\n0.384005 0.371876 0.758405 O\n0.074175 0.953656 0.359622 O\n0.577973 0.763031 0.659968 O\n0.274676 0.130461 0.983837 O\n0.085165 0.566268 0.676588 O\n0.597640 0.387921 0.973865 O\n0.247748 0.929957 0.586525 O\n0.613494 0.683883 0.846664 O\n0.692990 0.978691 0.800143 O\n0.016654 0.590950 0.919974 O\n0.007442 0.846103 0.753081 O\n0.352129 0.841663 0.894964 O\n",
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"spacegroup": 1
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{
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"structure_string": "W4 N8\n1.0\n5.889180 0.000000 0.000000\n0.000000 6.007305 0.000000\n0.000000 0.000000 8.134127\nW N\n4 8\ndirect\n0.051451 0.374146 0.124253 W\n0.448549 0.874146 0.624253 W\n0.551451 0.374146 0.375747 W\n0.948549 0.874146 0.875747 W\n0.010231 0.096046 0.028120 N\n0.152114 0.904808 0.702258 N\n0.347886 0.404808 0.202258 N\n0.489769 0.596046 0.528120 N\n0.652114 0.904808 0.797742 N\n0.510231 0.096046 0.471880 N\n0.989769 0.596046 0.971880 N\n0.847886 0.404808 0.297742 N\n",
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"formula_full": "W4 N8",
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{
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"structure_string": "Ba2 Dy1 Co1 Cu2 O7\n1.0\n3.856424 0.000000 0.000000\n0.000000 3.912136 0.000000\n0.000000 0.000000 11.855544\nBa Dy Co Cu O\n2 1 1 2 7\ndirect\n0.500000 0.500000 0.183930 Ba\n0.500000 0.500000 0.816070 Ba\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.360439 Cu\n0.000000 0.000000 0.639561 Cu\n0.500000 0.000000 0.379130 O\n0.500000 0.000000 0.620870 O\n0.000000 0.000000 0.152342 O\n0.000000 0.000000 0.847658 O\n0.000000 0.500000 0.378736 O\n0.000000 0.500000 0.621264 O\n0.000000 0.500000 0.000000 O\n",
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{
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"structure_string": "Nd4 Ir4 O14\n1.0\n0.000000 5.234560 5.234560\n5.234560 0.000000 5.234560\n5.234560 5.234560 0.000000\nNd Ir O\n4 4 14\ndirect\n0.625000 0.125000 0.125000 Nd\n0.125000 0.625000 0.125000 Nd\n0.125000 0.125000 0.625000 Nd\n0.125000 0.125000 0.125000 Nd\n0.125000 0.625000 0.625000 Ir\n0.625000 0.125000 0.625000 Ir\n0.625000 0.625000 0.125000 Ir\n0.625000 0.625000 0.625000 Ir\n0.707182 0.707182 0.292818 O\n0.292818 0.292818 0.707182 O\n0.707182 0.292818 0.707182 O\n0.292818 0.707182 0.292818 O\n0.292818 0.707182 0.707182 O\n0.707182 0.292818 0.292818 O\n0.542818 0.542818 0.957182 O\n0.957182 0.957182 0.542818 O\n0.542818 0.957182 0.542818 O\n0.957182 0.542818 0.957182 O\n0.957182 0.542818 0.542818 O\n0.542818 0.957182 0.957182 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
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