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{
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{
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{
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"formula_full": "Ca2 W4 O8",
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{
"id": "mp-768043",
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"structure_string": "Li8 Ti2 Mn8 Fe8 O36\n1.0\n2.906708 0.000000 0.000000\n0.000000 9.035782 0.000000\n0.000000 0.000000 24.557454\nLi Ti Mn Fe O\n8 2 8 8 36\ndirect\n0.000000 0.924697 0.995043 Li\n0.000000 0.950463 0.206554 Li\n0.000000 0.049537 0.706554 Li\n0.000000 0.075303 0.495043 Li\n0.000000 0.439825 0.519811 Li\n0.000000 0.441089 0.297881 Li\n0.000000 0.558911 0.797881 Li\n0.000000 0.560175 0.019811 Li\n0.000000 0.257851 0.398068 Ti\n0.000000 0.742149 0.898068 Ti\n0.000000 0.750318 0.500752 Mn\n0.000000 0.761043 0.105749 Mn\n0.500000 0.901589 0.806479 Mn\n0.500000 0.098411 0.306479 Mn\n0.000000 0.238957 0.605749 Mn\n0.000000 0.249682 0.000752 Mn\n0.500000 0.403915 0.691008 Mn\n0.500000 0.596085 0.191008 Mn\n0.000000 0.760883 0.307308 Fe\n0.500000 0.900895 0.585449 Fe\n0.500000 0.099105 0.085449 Fe\n0.000000 0.239117 0.807308 Fe\n0.000000 0.254937 0.188473 Fe\n0.500000 0.394506 0.914457 Fe\n0.500000 0.605494 0.414457 Fe\n0.000000 0.745063 0.688473 Fe\n0.000000 0.744181 0.422859 O\n0.000000 0.758429 0.579460 O\n0.500000 0.804875 0.942932 O\n0.500000 0.798443 0.159417 O\n0.500000 0.878016 0.663590 O\n0.000000 0.854553 0.757827 O\n0.500000 0.893344 0.504420 O\n0.500000 0.896036 0.279604 O\n0.000000 0.942130 0.855193 O\n0.000000 0.956367 0.079630 O\n0.000000 0.043633 0.579630 O\n0.000000 0.057870 0.355193 O\n0.500000 0.103964 0.779604 O\n0.500000 0.106656 0.004420 O\n0.000000 0.145447 0.257827 O\n0.500000 0.121984 0.163590 O\n0.500000 0.201557 0.659417 O\n0.500000 0.195125 0.442932 O\n0.000000 0.241571 0.079460 O\n0.000000 0.255819 0.922859 O\n0.500000 0.295802 0.558625 O\n0.500000 0.295427 0.339022 O\n0.500000 0.365108 0.836413 O\n0.000000 0.361725 0.740309 O\n0.500000 0.395869 0.996308 O\n0.500000 0.392950 0.212545 O\n0.000000 0.436001 0.640567 O\n0.000000 0.459257 0.414418 O\n0.000000 0.540743 0.914418 O\n0.000000 0.563999 0.140567 O\n0.500000 0.607050 0.712545 O\n0.500000 0.604131 0.496308 O\n0.000000 0.638275 0.240309 O\n0.500000 0.634892 0.336413 O\n0.500000 0.704573 0.839022 O\n0.500000 0.704198 0.058625 O\n",
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"volume": 644.9862994070752,
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"formula_full": "Li8 Ti2 Mn8 Fe8 O36",
"formula_reduced": "Li4TiMn4(Fe2O9)2",
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"spacegroup": 26
},
{
"id": "mp-1041643",
"created_at": "2022-09-04T14:48:07.575431Z",
"structure_string": "Al1 Sb1 W2 O8\n1.0\n4.473179 0.277273 -2.390984\n-0.730983 4.777855 -2.385621\n-0.167582 -0.149772 6.838279\nAl Sb W O\n1 1 2 8\ndirect\n0.628976 0.770438 0.055924 Al\n0.149468 0.301230 0.152049 Sb\n0.896430 0.400126 0.631571 W\n0.404803 0.988012 0.574934 W\n0.216848 0.673740 0.895880 O\n0.559769 0.597651 0.438732 O\n0.141441 0.118414 0.733633 O\n0.572554 0.049581 0.344091 O\n0.652536 0.928924 0.881579 O\n0.012027 0.713272 0.268624 O\n0.100635 0.255722 0.417136 O\n0.660512 0.381391 0.801944 O\n",
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"elements": [
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],
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"density": 7.4377442100544675,
"density_atomic": 0.08340778239114821,
"volume": 143.8714668581516,
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"formula_full": "Al1 Sb1 W2 O8",
"formula_reduced": "AlSb(WO4)2",
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"spacegroup": 1
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{
"id": "mp-1183133",
"created_at": "2022-09-04T14:48:07.595227Z",
"structure_string": "Al1 Ir1 O3\n1.0\n3.664087 0.000000 0.000000\n0.000000 3.664087 0.000000\n0.000000 0.000000 3.664087\nAl Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Ir\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n",
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"formula_full": "Al1 Ir1 O3",
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{
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"structure_string": "Mg6 Ti1 C1\n1.0\n4.842009 -5.227078 0.000000\n4.842009 5.227078 0.000000\n0.000000 0.000000 3.214523\nMg Ti C\n6 1 1\ndirect\n0.774788 0.538965 0.000000 Mg\n0.461035 0.225212 0.000000 Mg\n0.344465 0.655535 0.000000 Mg\n0.626632 0.883377 0.500000 Mg\n0.116623 0.373368 0.500000 Mg\n0.097660 0.902340 0.500000 Mg\n0.848070 0.151930 0.000000 Ti\n0.730728 0.269272 0.500000 C\n",
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{
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{
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"structure_string": "Sr4 Al8 H24 C8 O44\n1.0\n5.651240 0.000000 0.000000\n0.000000 9.165822 0.000000\n0.000000 0.000000 16.181380\nSr Al H C O\n4 8 24 8 44\ndirect\n0.250000 0.475585 0.414205 Sr\n0.750000 0.524415 0.585795 Sr\n0.750000 0.975585 0.085795 Sr\n0.250000 0.024415 0.914205 Sr\n0.501830 0.172264 0.295810 Al\n0.498170 0.827736 0.704190 Al\n0.498170 0.672264 0.204190 Al\n0.001830 0.827736 0.704190 Al\n0.501830 0.327736 0.795810 Al\n0.998170 0.172264 0.295810 Al\n0.998170 0.327736 0.795810 Al\n0.001830 0.672264 0.204190 Al\n0.250000 0.869666 0.280689 H\n0.750000 0.130334 0.719311 H\n0.750000 0.369666 0.219311 H\n0.250000 0.630334 0.780689 H\n0.110825 0.341155 0.029935 H\n0.889175 0.658845 0.970065 H\n0.889175 0.841155 0.470065 H\n0.610825 0.658845 0.970065 H\n0.110825 0.158845 0.529935 H\n0.389175 0.341155 0.029935 H\n0.389175 0.158845 0.529935 H\n0.610825 0.841155 0.470065 H\n0.250000 0.033929 0.394447 H\n0.750000 0.966071 0.605553 H\n0.750000 0.533929 0.105553 H\n0.250000 0.466071 0.894447 H\n0.250000 0.387950 0.243686 H\n0.750000 0.612050 0.756314 H\n0.750000 0.887950 0.256314 H\n0.250000 0.112050 0.743686 H\n0.250000 0.483808 0.132140 H\n0.750000 0.516192 0.867860 H\n0.750000 0.983808 0.367860 H\n0.250000 0.016192 0.632140 H\n0.250000 0.081518 0.145969 C\n0.750000 0.918482 0.854031 C\n0.750000 0.581518 0.354031 C\n0.250000 0.418482 0.645969 C\n0.250000 0.748325 0.050445 C\n0.750000 0.251675 0.949555 C\n0.750000 0.248325 0.449555 C\n0.250000 0.751675 0.550445 C\n0.250000 0.305862 0.285430 O\n0.750000 0.694138 0.714570 O\n0.750000 0.805862 0.214570 O\n0.250000 0.194138 0.785430 O\n0.250000 0.786738 0.241723 O\n0.750000 0.213262 0.758277 O\n0.750000 0.286738 0.258277 O\n0.250000 0.713262 0.741723 O\n0.250000 0.045545 0.069078 O\n0.750000 0.954455 0.930922 O\n0.750000 0.545545 0.430922 O\n0.250000 0.454455 0.569078 O\n0.049674 0.098303 0.184370 O\n0.950326 0.901697 0.815630 O\n0.950326 0.598303 0.315630 O\n0.549674 0.901697 0.815630 O\n0.049674 0.401697 0.684370 O\n0.450326 0.098303 0.184370 O\n0.450326 0.401697 0.684370 O\n0.549674 0.598303 0.315630 O\n0.548214 0.240150 0.409443 O\n0.451786 0.759850 0.590557 O\n0.451786 0.740150 0.090557 O\n0.048214 0.759850 0.590557 O\n0.548214 0.259850 0.909443 O\n0.951786 0.240150 0.409443 O\n0.951786 0.259850 0.909443 O\n0.048214 0.740150 0.090557 O\n0.250000 0.402654 0.040868 O\n0.750000 0.597346 0.959132 O\n0.750000 0.902654 0.459132 O\n0.250000 0.097346 0.540868 O\n0.250000 0.533512 0.187702 O\n0.750000 0.466488 0.812298 O\n0.750000 0.033512 0.312298 O\n0.250000 0.966488 0.687702 O\n0.250000 0.735308 0.472230 O\n0.750000 0.264692 0.527770 O\n0.750000 0.235308 0.027770 O\n0.250000 0.764692 0.972230 O\n0.250000 0.046338 0.334342 O\n0.750000 0.953662 0.665658 O\n0.750000 0.546338 0.165658 O\n0.250000 0.453662 0.834342 O\n",
"nsites": 88,
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"formula_full": "Sr4 Al8 H24 C8 O44",
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{
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"structure_string": "Cr1 Sn1 Ru2\n1.0\n-3.120298 -3.120298 0.000000\n-3.120298 0.000000 -3.120298\n0.000000 -3.120298 -3.120298\nCr Sn Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n",
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}