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{
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{
"id": "mp-675831",
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"structure_string": "Bi2 Pb3 F12\n1.0\n4.323931 0.000000 0.000000\n2.147002 3.765766 0.000000\n1.870010 0.785183 17.136525\nBi Pb F\n2 3 12\ndirect\n0.297222 0.099253 0.387661 Bi\n0.725777 0.660774 0.178423 Bi\n0.023518 0.042975 0.991191 Pb\n0.416362 0.471131 0.792341 Pb\n0.802861 0.843400 0.592390 Pb\n0.336122 0.453705 0.934360 F\n0.068268 0.123957 0.839703 F\n0.151063 0.137367 0.530565 F\n0.771886 0.813417 0.742644 F\n0.493476 0.496609 0.382642 F\n0.453089 0.474258 0.633535 F\n0.870455 0.092263 0.145372 F\n0.801186 0.829397 0.449228 F\n0.762245 0.878638 0.299926 F\n0.148145 0.247823 0.253385 F\n0.213089 0.465776 0.108054 F\n0.621237 0.769257 0.038582 F\n",
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{
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"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.287849 -6.109508 -0.093565\n-5.640918 0.287154 0.135921\n0.197459 -0.134365 -7.863947\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.552033 0.510318 0.754699 Sr\n0.882937 0.088550 0.209936 Sr\n0.088584 0.994397 0.751702 Pr\n0.430798 0.436176 0.254126 Pr\n0.204863 0.868022 0.351112 Mg\n0.975423 0.550473 0.991152 Fe\n0.581685 0.969298 0.523884 Fe\n0.994189 0.482453 0.507068 Ru\n0.495617 0.992949 0.996183 Ru\n0.976809 0.393736 0.754262 O\n0.486720 0.073091 0.748827 O\n0.040227 0.580537 0.248348 O\n0.505777 0.884896 0.255903 O\n0.179108 0.187710 0.446560 O\n0.693078 0.328181 0.040169 O\n0.797178 0.818414 0.946689 O\n0.306975 0.695208 0.539349 O\n0.828634 0.793679 0.546890 O\n0.273009 0.704386 0.946525 O\n0.229630 0.172241 0.047461 O\n0.691011 0.296716 0.455827 O\n",
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{
"id": "mp-673649",
"created_at": "2022-09-04T14:39:05.428630Z",
"structure_string": "Zr23 S32\n1.0\n7.306539 0.000000 0.000000\n-0.021310 7.328382 0.000000\n-0.034014 -0.093385 20.784448\nZr S\n23 32\ndirect\n0.749814 0.749246 0.124925 Zr\n0.995979 0.496383 0.249640 Zr\n0.251501 0.251185 0.125489 Zr\n0.749364 0.250739 0.126369 Zr\n0.998376 0.002723 0.499863 Zr\n0.502294 0.005133 0.249764 Zr\n0.750867 0.752144 0.375694 Zr\n0.250588 0.749915 0.377466 Zr\n0.500489 0.497325 0.501682 Zr\n0.506542 0.498922 0.750974 Zr\n0.499872 0.501077 0.249620 Zr\n0.250912 0.250190 0.624257 Zr\n0.746838 0.252252 0.624568 Zr\n0.247930 0.248244 0.376228 Zr\n0.495406 0.996394 0.998473 Zr\n0.001277 0.991970 0.998803 Zr\n0.501061 0.001766 0.750638 Zr\n0.750999 0.750407 0.875004 Zr\n0.252772 0.748646 0.623367 Zr\n0.747169 0.748455 0.624971 Zr\n0.994898 0.498958 0.750840 Zr\n0.004959 0.506936 0.998278 Zr\n0.748684 0.251579 0.872339 Zr\n0.250597 0.749896 0.000641 S\n0.011500 0.510479 0.124372 S\n0.495364 0.504652 0.124005 S\n0.754262 0.245666 0.251720 S\n0.239606 0.240516 0.250765 S\n0.504534 0.004740 0.376895 S\n0.002672 0.998371 0.126379 S\n0.995293 0.004398 0.372619 S\n0.489291 0.989449 0.124509 S\n0.759735 0.760579 0.249974 S\n0.246512 0.753447 0.250439 S\n0.248980 0.751244 0.499619 S\n0.750470 0.750491 0.500206 S\n0.001041 0.500550 0.619863 S\n0.510684 0.489662 0.374877 S\n0.498733 0.499811 0.626010 S\n0.995282 0.496065 0.376734 S\n0.249412 0.249507 0.499444 S\n0.750602 0.249517 0.501478 S\n0.761315 0.237850 0.750170 S\n0.245586 0.246427 0.751192 S\n0.488131 0.999540 0.875308 S\n0.999046 0.000544 0.630433 S\n0.995035 0.002731 0.876109 S\n0.498486 0.999834 0.619733 S\n0.761255 0.762258 0.750648 S\n0.246667 0.752682 0.750656 S\n0.739177 0.738390 0.999402 S\n0.502251 0.499631 0.872841 S\n0.012549 0.500507 0.875178 S\n0.253875 0.253012 0.998889 S\n0.743468 0.256967 0.999640 S\n",
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"volume": 1112.905531376423,
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"formula_full": "Zr23 S32",
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"formula_anonymous": "A23B32",
"energy": -429.90724375,
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"spacegroup": 1
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{
"id": "mp-1176922",
"created_at": "2022-09-04T14:39:05.152725Z",
"structure_string": "Li12 V6 P16 O58\n1.0\n9.786881 0.000000 0.000000\n-4.847215 8.521156 0.000000\n-0.091235 -0.062794 13.991144\nLi V P O\n12 6 16 58\ndirect\n0.318189 0.092272 0.944553 Li\n0.661935 0.327453 0.608715 Li\n0.909001 0.226960 0.943529 Li\n0.772509 0.683330 0.944210 Li\n0.101194 0.336136 0.554815 Li\n0.906100 0.672116 0.432658 Li\n0.231177 0.328137 0.066940 Li\n0.096100 0.769186 0.064198 Li\n0.233404 0.902683 0.555683 Li\n0.670368 0.769676 0.552609 Li\n0.670221 0.903251 0.066748 Li\n0.018892 0.037900 0.481772 Li\n0.000179 0.430029 0.750502 V\n0.000829 0.565391 0.248887 V\n0.436572 0.432153 0.253435 V\n0.562310 0.566060 0.747973 V\n0.431345 0.996663 0.750576 V\n0.569189 0.002638 0.254914 V\n0.316451 0.086058 0.159878 P\n0.308847 0.222151 0.660444 P\n0.776005 0.086620 0.659163 P\n0.665781 0.333935 0.869915 P\n0.671423 0.337052 0.370985 P\n0.909932 0.229260 0.160199 P\n0.089594 0.314575 0.342885 P\n0.768158 0.679426 0.157365 P\n0.234492 0.320503 0.845617 P\n0.908669 0.681029 0.655787 P\n0.086276 0.766957 0.840708 P\n0.329614 0.663386 0.626673 P\n0.335184 0.667399 0.129793 P\n0.225026 0.912665 0.343473 P\n0.686946 0.773004 0.340345 P\n0.684253 0.914818 0.844695 P\n0.206094 0.986374 0.433271 O\n0.337348 0.078357 0.659915 O\n0.246191 0.247694 0.937252 O\n0.334805 0.250750 0.157935 O\n0.475578 0.093590 0.178671 O\n0.512250 0.185203 0.831226 O\n0.626022 0.101545 0.668279 O\n0.752014 0.001075 0.936567 O\n0.745301 0.082371 0.158464 O\n0.520566 0.332074 0.326754 O\n0.473292 0.372189 0.667020 O\n0.678331 0.194424 0.329834 O\n0.668990 0.344300 0.976000 O\n0.670441 0.342986 0.478557 O\n0.812837 0.326509 0.830582 O\n0.621217 0.521000 0.173661 O\n0.666777 0.483366 0.823522 O\n0.919755 0.257129 0.659356 O\n0.996702 0.205683 0.250800 O\n0.014259 0.225745 0.432848 O\n0.000684 0.243266 0.070458 O\n0.898243 0.379213 0.177130 O\n0.814998 0.492966 0.333953 O\n0.080557 0.329654 0.840424 O\n0.888510 0.515659 0.671784 O\n0.744819 0.667047 0.654606 O\n0.218276 0.203331 0.759568 O\n0.204586 0.212582 0.579664 O\n0.780873 0.781825 0.429313 O\n0.256369 0.341575 0.333912 O\n0.084265 0.467610 0.332601 O\n0.917870 0.663781 0.155823 O\n0.186097 0.509606 0.665771 O\n0.096487 0.616492 0.821044 O\n0.998470 0.754840 0.930499 O\n0.001856 0.763631 0.568532 O\n0.996721 0.787009 0.749412 O\n0.081313 0.743569 0.336115 O\n0.330457 0.514242 0.169066 O\n0.378264 0.481365 0.825371 O\n0.186343 0.672773 0.169912 O\n0.330567 0.667760 0.022596 O\n0.338512 0.662742 0.520511 O\n0.322274 0.808784 0.666760 O\n0.530762 0.619767 0.332838 O\n0.484727 0.669957 0.671160 O\n0.251138 0.915300 0.840577 O\n0.205812 0.999705 0.250308 O\n0.239071 0.995450 0.069584 O\n0.379659 0.911639 0.333832 O\n0.487381 0.813848 0.169800 O\n0.523016 0.903435 0.820214 O\n0.668831 0.751286 0.841631 O\n0.757528 0.761348 0.068627 O\n0.794071 0.791437 0.248866 O\n0.661950 0.916310 0.335786 O\n0.784004 0.992305 0.578287 O\n0.797467 0.013451 0.758464 O\n",
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"formula_full": "Li12 V6 P16 O58",
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},
{
"id": "mp-1221464",
"created_at": "2022-09-04T14:39:05.342729Z",
"structure_string": "Na2 Ca5 Ti1 Si4 O16 F2\n1.0\n-5.809622 0.000000 0.000000\n-0.005923 -7.440916 0.000000\n1.939382 1.875309 9.406853\nNa Ca Ti Si O F\n2 5 1 4 16 2\ndirect\n0.998457 0.499684 0.000865 Na\n0.778504 0.593326 0.366081 Na\n0.509030 0.763871 0.012528 Ca\n0.497338 0.235523 0.990636 Ca\n0.792899 0.088560 0.360701 Ca\n0.208325 0.909164 0.638770 Ca\n0.210567 0.410045 0.634895 Ca\n0.001829 0.999927 0.996769 Ti\n0.250864 0.352556 0.283059 Si\n0.749198 0.646965 0.716213 Si\n0.249967 0.786225 0.278339 Si\n0.746814 0.214474 0.721130 Si\n0.751427 0.031754 0.105632 O\n0.248437 0.967782 0.896000 O\n0.527901 0.845053 0.320753 O\n0.466823 0.163605 0.674068 O\n0.522809 0.326336 0.355906 O\n0.473622 0.664431 0.645887 O\n0.216977 0.559716 0.245008 O\n0.785605 0.441002 0.757908 O\n0.164450 0.828331 0.116234 O\n0.832326 0.168581 0.882278 O\n0.090086 0.870694 0.389450 O\n0.919609 0.139690 0.613881 O\n0.192703 0.221645 0.123101 O\n0.806312 0.780957 0.876053 O\n0.075184 0.327698 0.387763 O\n0.941606 0.665926 0.620554 O\n0.683669 0.518543 0.104912 F\n0.306661 0.477936 0.884623 F\n",
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"formula_full": "Na2 Ca5 Ti1 Si4 O16 F2",
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"spacegroup": 1
},
{
"id": "mp-1245311",
"created_at": "2022-09-04T14:40:37.220952Z",
"structure_string": "Ba50 O50\n1.0\n13.952266 -0.387149 0.151048\n-0.407562 13.938550 -0.464359\n0.141963 -0.436385 13.628525\nBa O\n50 50\ndirect\n0.504869 0.268225 0.776141 Ba\n0.967781 0.828696 0.601817 Ba\n0.885909 0.184933 0.077911 Ba\n0.129794 0.839146 0.027994 Ba\n0.139166 0.088165 0.099641 Ba\n0.751927 0.951715 0.514350 Ba\n0.747876 0.607211 0.452825 Ba\n0.891117 0.880409 0.149298 Ba\n0.936555 0.517206 0.632312 Ba\n0.935352 0.998523 0.847056 Ba\n0.717049 0.662143 0.148273 Ba\n0.244965 0.140781 0.558663 Ba\n0.438572 0.898683 0.742446 Ba\n0.174567 0.538718 0.992509 Ba\n0.773104 0.269041 0.578391 Ba\n0.446678 0.174480 0.247013 Ba\n0.322128 0.286584 0.012195 Ba\n0.208471 0.869355 0.308091 Ba\n0.082860 0.352555 0.161247 Ba\n0.691124 0.109268 0.310692 Ba\n0.706555 0.530364 0.829387 Ba\n0.685356 0.003698 0.039382 Ba\n0.540748 0.883348 0.228419 Ba\n0.222403 0.561697 0.398781 Ba\n0.924961 0.699650 0.898660 Ba\n0.465049 0.028609 0.499099 Ba\n0.198072 0.051989 0.797007 Ba\n0.989797 0.387619 0.409667 Ba\n0.991297 0.143533 0.606908 Ba\n0.410873 0.002913 0.004816 Ba\n0.343875 0.704509 0.144260 Ba\n0.010428 0.685244 0.337334 Ba\n0.985692 0.081682 0.332846 Ba\n0.455827 0.514020 0.951984 Ba\n0.548510 0.760594 0.973713 Ba\n0.589790 0.291183 0.044969 Ba\n0.720052 0.762016 0.685132 Ba\n0.244092 0.847058 0.568754 Ba\n0.240799 0.278288 0.345083 Ba\n0.261772 0.733459 0.833099 Ba\n0.747600 0.382295 0.283170 Ba\n0.495056 0.500864 0.246893 Ba\n0.774796 0.274001 0.854242 Ba\n0.483902 0.349478 0.474360 Ba\n0.884175 0.479006 0.075784 Ba\n0.476832 0.591460 0.670991 Ba\n0.056255 0.288005 0.845273 Ba\n0.267668 0.400476 0.711394 Ba\n0.520421 0.789363 0.487094 Ba\n0.671852 0.026853 0.769454 Ba\n0.548530 0.929736 0.899697 O\n0.329660 0.007057 0.648182 O\n0.364148 0.878155 0.434994 O\n0.605239 0.653163 0.561060 O\n0.032975 0.411763 0.990409 O\n0.579350 0.909200 0.622422 O\n0.061143 0.996104 0.686116 O\n0.188280 0.686561 0.261126 O\n0.606475 0.960239 0.394804 O\n0.388011 0.186530 0.438505 O\n0.787682 0.594634 0.977530 O\n0.815802 0.782662 0.508353 O\n0.079340 0.941369 0.195786 O\n0.260740 0.913262 0.899372 O\n0.339404 0.655224 0.963797 O\n0.286064 0.426136 0.891088 O\n0.573899 0.638067 0.826008 O\n0.867279 0.662729 0.720068 O\n0.363033 0.736382 0.661442 O\n0.095540 0.827924 0.454010 O\n0.451390 0.187018 0.944591 O\n0.791899 0.105833 0.910789 O\n0.559869 0.055672 0.168383 O\n0.451819 0.396002 0.092147 O\n0.045466 0.554330 0.490509 O\n0.930905 0.411226 0.242496 O\n0.774233 0.325068 0.068766 O\n0.029135 0.186646 0.199258 O\n0.512412 0.648491 0.136267 O\n0.609138 0.381314 0.884633 O\n0.099302 0.181505 0.455511 O\n0.661782 0.200751 0.714394 O\n0.908203 0.292658 0.712878 O\n0.064954 0.135467 0.931389 O\n0.816669 0.438672 0.505547 O\n0.814062 0.933200 0.701187 O\n0.370367 0.442774 0.390326 O\n0.190015 0.235754 0.712696 O\n0.814413 0.057471 0.185675 O\n0.382959 0.876483 0.133967 O\n0.889199 0.711679 0.207412 O\n0.147836 0.419478 0.320233 O\n0.435979 0.395369 0.659797 O\n0.965004 0.871881 0.971307 O\n0.679435 0.836256 0.099628 O\n0.843152 0.123399 0.475328 O\n0.673212 0.538124 0.289098 O\n0.104933 0.674536 0.917277 O\n0.593762 0.275056 0.309080 O\n0.275472 0.201477 0.170545 O\n",
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