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{
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{
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"structure_string": "Ba6 Mo6 F33\n1.0\n4.016729 -6.957179 0.000000\n4.016729 6.957179 0.000000\n0.000000 0.000000 14.646048\nBa Mo F\n6 6 33\ndirect\n0.935045 0.859685 0.649981 Ba\n0.487260 0.076310 0.807501 Ba\n0.924640 0.064955 0.983314 Ba\n0.923690 0.410951 0.474168 Ba\n0.589049 0.512740 0.140834 Ba\n0.140315 0.075360 0.316648 Ba\n0.935606 0.600098 0.888541 Mo\n0.188971 0.439938 0.729415 Mo\n0.560062 0.749033 0.396082 Mo\n0.664492 0.064394 0.221874 Mo\n0.250967 0.811029 0.062748 Mo\n0.399902 0.335508 0.555207 Mo\n0.959979 0.680940 0.033525 F\n0.828958 0.329250 0.944422 F\n0.720961 0.040021 0.366859 F\n0.530266 0.196714 0.501166 F\n0.846918 0.965662 0.177927 F\n0.256166 0.251129 0.163572 F\n0.803286 0.333551 0.167833 F\n0.748871 0.005037 0.830238 F\n0.118744 0.153082 0.511260 F\n0.545626 0.982402 0.086923 F\n0.666449 0.469734 0.834500 F\n0.319060 0.279039 0.700192 F\n0.660672 0.721352 0.004780 F\n0.280095 0.049331 0.007116 F\n0.060680 0.339328 0.338113 F\n0.670750 0.499708 0.611088 F\n0.249267 0.746841 0.924618 F\n0.436776 0.454374 0.420256 F\n0.322328 0.747644 0.411834 F\n0.278648 0.939320 0.671447 F\n0.425316 0.677672 0.745167 F\n0.950669 0.230764 0.673783 F\n0.769236 0.719905 0.340450 F\n0.497574 0.750733 0.257951 F\n0.017598 0.563224 0.753590 F\n0.034338 0.881256 0.844594 F\n0.500292 0.171042 0.277755 F\n0.155279 0.355790 0.854748 F\n0.200510 0.844721 0.188082 F\n0.252356 0.574684 0.078500 F\n0.994963 0.743834 0.496905 F\n0.253159 0.502426 0.591285 F\n0.644210 0.799490 0.521415 F\n",
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{
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"structure_string": "Ba4 Ca4 Cu4 F28\n1.0\n10.484379 0.000000 0.000000\n0.000000 5.688540 0.000000\n0.000000 0.360224 9.954310\nBa Ca Cu F\n4 4 4 28\ndirect\n0.333400 0.738049 0.506088 Ba\n0.833400 0.261951 0.993912 Ba\n0.666600 0.261951 0.493912 Ba\n0.166600 0.738049 0.006088 Ba\n0.409199 0.292122 0.820929 Ca\n0.909199 0.707878 0.679071 Ca\n0.090801 0.292122 0.320929 Ca\n0.590801 0.707878 0.179071 Ca\n0.623133 0.809453 0.810492 Cu\n0.376867 0.190547 0.189508 Cu\n0.876867 0.809453 0.310492 Cu\n0.123133 0.190547 0.689508 Cu\n0.419288 0.902815 0.105847 F\n0.032579 0.661998 0.369774 F\n0.703527 0.533635 0.738097 F\n0.296473 0.466365 0.261903 F\n0.459206 0.087829 0.352673 F\n0.797524 0.716182 0.479902 F\n0.771795 0.988931 0.748469 F\n0.959206 0.912171 0.147327 F\n0.467421 0.661998 0.869774 F\n0.203527 0.466365 0.761903 F\n0.080712 0.902815 0.605847 F\n0.580712 0.097185 0.894153 F\n0.271795 0.011069 0.751531 F\n0.958080 0.608115 0.883651 F\n0.540794 0.912171 0.647327 F\n0.040794 0.087829 0.852673 F\n0.228205 0.011069 0.251531 F\n0.919288 0.097185 0.394153 F\n0.458080 0.391885 0.616349 F\n0.967421 0.338002 0.630226 F\n0.041920 0.391885 0.116349 F\n0.728205 0.988931 0.248469 F\n0.541920 0.608115 0.383651 F\n0.297524 0.283818 0.020098 F\n0.202476 0.283818 0.520098 F\n0.702476 0.716182 0.979902 F\n0.532579 0.338002 0.130226 F\n0.796473 0.533635 0.238097 F\n",
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{
"id": "mp-1046565",
"created_at": "2022-09-04T14:42:44.906954Z",
"structure_string": "Sr4 Y2 Ga2 Co4 O14\n1.0\n-5.526570 0.000000 0.000000\n-0.009940 -5.681219 0.000000\n2.752773 2.821792 11.321783\nSr Y Ga Co O\n4 2 2 4 14\ndirect\n0.841411 0.821182 0.697461 Sr\n0.144026 0.170470 0.300446 Sr\n0.340129 0.368668 0.698240 Sr\n0.641305 0.622432 0.300475 Sr\n0.501022 0.496672 0.000265 Y\n0.999466 0.997354 0.000936 Y\n0.707665 0.170199 0.496621 Ga\n0.207619 0.820988 0.499506 Ga\n0.578002 0.070988 0.158554 Co\n0.927635 0.422075 0.855859 Co\n0.075809 0.577416 0.154284 Co\n0.418426 0.921608 0.841206 Co\n0.680026 0.673227 0.872931 O\n0.363960 0.120736 0.499289 O\n0.179321 0.693942 0.876008 O\n0.203027 0.621756 0.352651 O\n0.821682 0.817863 0.127275 O\n0.324188 0.804076 0.131109 O\n0.862395 0.868950 0.497981 O\n0.304640 0.299524 0.124225 O\n0.805806 0.318648 0.125612 O\n0.697272 0.216996 0.347868 O\n0.853993 0.374269 0.640348 O\n0.346986 0.775555 0.649316 O\n0.693014 0.172717 0.871015 O\n0.191034 0.189274 0.869061 O\n",
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{
"id": "mp-1047798",
"created_at": "2022-09-04T14:42:47.635469Z",
"structure_string": "Cu8 Mo8 O32\n1.0\n8.888577 0.000000 0.000000\n0.000000 6.695474 0.000000\n0.000000 0.037636 12.133807\nCu Mo O\n8 8 32\ndirect\n0.839752 0.215818 0.879499 Cu\n0.954842 0.627223 0.614155 Cu\n0.045158 0.372777 0.385845 Cu\n0.160248 0.784182 0.120501 Cu\n0.660248 0.215818 0.379499 Cu\n0.545158 0.627223 0.114155 Cu\n0.339752 0.784182 0.620501 Cu\n0.454842 0.372777 0.885845 Cu\n0.550216 0.895075 0.857246 Mo\n0.949784 0.895075 0.357246 Mo\n0.902220 0.404110 0.140912 Mo\n0.050216 0.104925 0.642754 Mo\n0.097780 0.595890 0.859088 Mo\n0.402220 0.595890 0.359088 Mo\n0.597780 0.404110 0.640912 Mo\n0.449784 0.104925 0.142754 Mo\n0.754560 0.959111 0.375690 O\n0.001829 0.350270 0.585102 O\n0.378154 0.793017 0.455576 O\n0.878154 0.206983 0.044424 O\n0.745440 0.959111 0.875690 O\n0.245440 0.040889 0.624310 O\n0.926020 0.910294 0.591409 O\n0.087884 0.514235 0.126310 O\n0.412116 0.514235 0.626310 O\n0.126356 0.685377 0.714760 O\n0.626356 0.314623 0.785240 O\n0.912116 0.485765 0.873690 O\n0.073980 0.089706 0.408591 O\n0.485008 0.126480 0.286300 O\n0.738671 0.584017 0.611548 O\n0.761329 0.584017 0.111548 O\n0.985008 0.873520 0.213700 O\n0.587884 0.485765 0.373690 O\n0.514992 0.873520 0.713700 O\n0.621846 0.206983 0.544424 O\n0.498171 0.350270 0.085102 O\n0.873644 0.314623 0.285240 O\n0.254560 0.040889 0.124310 O\n0.573980 0.910294 0.091409 O\n0.121846 0.793017 0.955576 O\n0.238671 0.415983 0.888452 O\n0.998171 0.649730 0.414898 O\n0.501829 0.649730 0.914898 O\n0.426020 0.089706 0.908591 O\n0.261329 0.415983 0.388452 O\n0.373644 0.685377 0.214760 O\n0.014992 0.126480 0.786300 O\n",
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{
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{
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{
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{
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"structure_string": "Li4 Ti2 Nb3 V3 O16\n1.0\n2.992397 5.267004 0.000000\n-2.992397 5.267004 0.000000\n0.000000 0.073676 9.828073\nLi Ti Nb V O\n4 2 3 3 16\ndirect\n0.667634 0.667634 0.901244 Li\n0.004335 0.004335 0.991095 Li\n0.008400 0.008400 0.492007 Li\n0.334798 0.334798 0.388482 Li\n0.657739 0.657739 0.495178 Ti\n0.327190 0.327190 0.000320 Ti\n0.826678 0.826678 0.223015 Nb\n0.635358 0.182312 0.715820 Nb\n0.182312 0.635358 0.715820 Nb\n0.818814 0.349589 0.211661 V\n0.349589 0.818814 0.211661 V\n0.172445 0.172445 0.711648 V\n0.821365 0.340182 0.594752 O\n0.525010 0.525010 0.351161 O\n0.676622 0.676622 0.097836 O\n0.998772 0.998772 0.306451 O\n0.001199 0.001199 0.806202 O\n0.340182 0.821365 0.594752 O\n0.964829 0.523003 0.342994 O\n0.523003 0.964829 0.342994 O\n0.169499 0.169499 0.092716 O\n0.829520 0.829520 0.593097 O\n0.488505 0.040990 0.847065 O\n0.040990 0.488505 0.847065 O\n0.327768 0.327768 0.581247 O\n0.656928 0.162134 0.097233 O\n0.486952 0.486952 0.857107 O\n0.162134 0.656928 0.097233 O\n",
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},
{
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"formula_full": "Na4 Mn2 O8",
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{
"id": "mp-778748",
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"structure_string": "Li24 Fe8 B8 O32\n1.0\n-5.081909 5.081909 6.451658\n5.081909 -5.081909 6.451658\n5.081909 5.081909 -6.451658\nLi Fe B O\n24 8 8 32\ndirect\n0.922567 0.093932 0.139958 Li\n0.827433 0.156068 0.360042 Li\n0.906068 0.046026 0.828634 Li\n0.532609 0.172567 0.328634 Li\n0.413500 0.267147 0.102236 Li\n0.714759 0.560865 0.132623 Li\n0.217391 0.077433 0.171366 Li\n0.843932 0.203974 0.671366 Li\n0.732853 0.835089 0.146353 Li\n0.439135 0.571758 0.153894 Li\n0.796026 0.467391 0.639958 Li\n0.953974 0.782609 0.860042 Li\n0.310865 0.678242 0.346106 Li\n0.417865 0.285241 0.846106 Li\n0.017147 0.414911 0.353647 Li\n0.688736 0.586501 0.853647 Li\n0.035241 0.689135 0.367377 Li\n0.428242 0.582135 0.867377 Li\n0.585089 0.938736 0.602236 Li\n0.336501 0.982853 0.397764 Li\n0.164911 0.311264 0.897764 Li\n0.321758 0.667865 0.632623 Li\n0.061264 0.663500 0.646353 Li\n0.332135 0.964759 0.653894 Li\n0.461380 0.919213 0.994114 Fe\n0.532734 0.538620 0.457832 Fe\n0.669213 0.175098 0.957832 Fe\n0.824902 0.782734 0.494114 Fe\n0.288620 0.330787 0.505886 Fe\n0.080787 0.074902 0.542168 Fe\n0.217266 0.711380 0.042168 Fe\n0.925098 0.467266 0.005886 Fe\n0.726523 0.396776 0.276694 B\n0.550171 0.273477 0.670253 B\n0.146776 0.370082 0.170253 B\n0.603224 0.879918 0.329747 B\n0.629918 0.800171 0.776694 B\n0.023477 0.853224 0.223306 B\n0.120082 0.449829 0.723306 B\n0.199829 0.976523 0.829747 B\n0.798540 0.263268 0.230062 O\n0.318479 0.048540 0.035272 O\n0.594270 0.360076 0.089864 O\n0.885422 0.680729 0.113017 O\n0.864578 0.569271 0.386983 O\n0.648414 0.385378 0.375591 O\n0.431521 0.201460 0.464728 O\n0.319271 0.432288 0.204693 O\n0.522405 0.135422 0.704693 O\n0.951460 0.986732 0.269938 O\n0.135378 0.259787 0.236964 O\n0.727177 0.351586 0.736964 O\n0.639924 0.729788 0.234194 O\n0.110076 0.520212 0.265806 O\n0.495593 0.405730 0.765806 O\n0.614622 0.990213 0.263036 O\n0.716793 0.681521 0.730062 O\n0.227595 0.114578 0.795307 O\n0.430729 0.817712 0.295307 O\n0.736732 0.966793 0.535272 O\n0.479788 0.745593 0.589864 O\n0.101586 0.864622 0.124409 O\n0.009787 0.272823 0.624409 O\n0.182288 0.477595 0.613017 O\n0.567712 0.772405 0.886983 O\n0.740213 0.977177 0.875591 O\n0.270212 0.504407 0.910136 O\n0.155730 0.889924 0.410136 O\n0.013268 0.283207 0.964728 O\n0.033207 0.568479 0.769938 O\n0.254407 0.844270 0.734194 O\n0.022823 0.898414 0.763036 O\n",
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"volume": 666.4768930739766,
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"formula_full": "Li24 Fe8 B8 O32",
"formula_reduced": "Li3FeBO4",
"formula_anonymous": "ABC3D4",
"energy": -486.6971706,
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"spacegroup": 88
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{
"id": "mp-779339",
"created_at": "2022-09-04T14:42:54.924123Z",
"structure_string": "Fe6 O2 F10\n1.0\n3.343770 -3.463132 0.000000\n3.343770 3.463132 0.000000\n0.000000 0.000000 9.671130\nFe O F\n6 2 10\ndirect\n0.007665 0.007665 0.824514 Fe\n0.029616 0.029616 0.500000 Fe\n0.007665 0.007665 0.175486 Fe\n0.482744 0.482744 0.662277 Fe\n0.505439 0.505439 0.000000 Fe\n0.482744 0.482744 0.337723 Fe\n0.195822 0.195822 0.656884 O\n0.195822 0.195822 0.343116 O\n0.202582 0.202582 0.000000 F\n0.696607 0.305793 0.827367 F\n0.702571 0.295296 0.500000 F\n0.696607 0.305793 0.172633 F\n0.305793 0.696607 0.827367 F\n0.295296 0.702571 0.500000 F\n0.305793 0.696607 0.172633 F\n0.789265 0.789265 0.651397 F\n0.808706 0.808706 0.000000 F\n0.789265 0.789265 0.348603 F\n",
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"formula_full": "Fe6 O2 F10",
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"updated_at": "2021-11-28T01:36:06.474000Z",
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}
]
}