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{
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{
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{
"id": "mp-756321",
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"structure_string": "Li2 V3 Fe1 O8\n1.0\n5.066553 -2.968661 0.000000\n5.066553 2.968661 0.000000\n3.327116 0.000000 4.838719\nLi V Fe O\n2 3 1 8\ndirect\n0.874744 0.874744 0.874744 Li\n0.125256 0.125256 0.125256 Li\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.500000 V\n0.500000 0.500000 0.000000 V\n0.500000 0.500000 0.500000 Fe\n0.739310 0.739310 0.739310 O\n0.740155 0.740155 0.287895 O\n0.740155 0.287895 0.740155 O\n0.287895 0.740155 0.740155 O\n0.712105 0.259845 0.259845 O\n0.259845 0.712105 0.259845 O\n0.259845 0.259845 0.712105 O\n0.260690 0.260690 0.260690 O\n",
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"formula_full": "Li2 V3 Fe1 O8",
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},
{
"id": "mp-625403",
"created_at": "2022-09-04T14:46:00.326167Z",
"structure_string": "Nd2 H6 O6\n1.0\n3.709442 0.000000 0.000000\n0.000000 6.522421 0.000000\n0.000000 3.172922 5.725288\nNd H O\n2 6 6\ndirect\n0.250000 0.670825 0.667342 Nd\n0.750000 0.329175 0.332658 Nd\n0.250000 0.714905 0.151139 H\n0.250000 0.147635 0.711013 H\n0.250000 0.146732 0.114997 H\n0.750000 0.285095 0.848861 H\n0.750000 0.852365 0.288987 H\n0.750000 0.853268 0.885003 H\n0.250000 0.599892 0.315977 O\n0.250000 0.086515 0.601590 O\n0.250000 0.310444 0.076788 O\n0.750000 0.400108 0.684023 O\n0.750000 0.913485 0.398410 O\n0.750000 0.689556 0.923212 O\n",
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{
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"created_at": "2022-09-04T14:45:59.442844Z",
"structure_string": "Cr4 P6 O20\n1.0\n8.570695 0.000000 0.000000\n0.000000 4.721219 0.000000\n0.000000 1.558433 8.963827\nCr P O\n4 6 20\ndirect\n0.566722 0.949051 0.324106 Cr\n0.933278 0.949051 0.324106 Cr\n0.433278 0.050949 0.675894 Cr\n0.066722 0.050949 0.675894 Cr\n0.750000 0.529680 0.143720 P\n0.750000 0.399897 0.540914 P\n0.250000 0.470320 0.856280 P\n0.250000 0.326473 0.182661 P\n0.250000 0.600103 0.459086 P\n0.750000 0.673527 0.817339 P\n0.099561 0.766099 0.482070 O\n0.600498 0.838376 0.797083 O\n0.100498 0.161624 0.202917 O\n0.750000 0.214553 0.233969 O\n0.750000 0.466624 0.973905 O\n0.900439 0.233901 0.517930 O\n0.899502 0.838376 0.797083 O\n0.250000 0.785447 0.766031 O\n0.250000 0.567531 0.288071 O\n0.399502 0.161624 0.202917 O\n0.099934 0.315204 0.831293 O\n0.599561 0.233901 0.517930 O\n0.900066 0.684796 0.168707 O\n0.400066 0.315204 0.831293 O\n0.750000 0.706170 0.444473 O\n0.250000 0.533376 0.026095 O\n0.400439 0.766099 0.482070 O\n0.750000 0.432469 0.711929 O\n0.250000 0.293830 0.555527 O\n0.599934 0.684796 0.168707 O\n",
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"formula_full": "Cr4 P6 O20",
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{
"id": "mp-1184158",
"created_at": "2022-09-04T14:45:59.447688Z",
"structure_string": "Dy1 Tm1 Rh2\n1.0\n0.000000 3.404839 3.404839\n3.404839 0.000000 3.404839\n3.404839 3.404839 0.000000\nDy Tm Rh\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Tm\n0.750000 0.750000 0.750000 Rh\n0.250000 0.250000 0.250000 Rh\n",
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{
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"structure_string": "Ca2 Al4 H16\n1.0\n11.834150 0.000000 0.000000\n0.000000 4.220018 0.000000\n0.000000 0.287545 4.362056\nCa Al H\n2 4 16\ndirect\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.184584 0.678969 0.625182 Al\n0.815416 0.321031 0.374818 Al\n0.684584 0.321031 0.874818 Al\n0.315416 0.678969 0.125182 Al\n0.198609 0.908526 0.949954 H\n0.801391 0.091474 0.050046 H\n0.698609 0.091474 0.550046 H\n0.301391 0.908526 0.449954 H\n0.407096 0.948164 0.970852 H\n0.592904 0.051836 0.029148 H\n0.907096 0.051836 0.529148 H\n0.092904 0.948164 0.470852 H\n0.079081 0.480845 0.819215 H\n0.920919 0.519155 0.180785 H\n0.579081 0.519155 0.680785 H\n0.420919 0.480845 0.319215 H\n0.295049 0.458778 0.811282 H\n0.704951 0.541222 0.188718 H\n0.795049 0.541222 0.688718 H\n0.204951 0.458778 0.311282 H\n",
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{
"id": "mp-1353537",
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"structure_string": "Ba2 H32 O20\n1.0\n6.487811 0.000000 0.000000\n0.000000 6.492955 0.000000\n0.000000 0.018019 11.454681\nBa H O\n2 32 20\ndirect\n0.998933 0.994689 0.748835 Ba\n0.001067 0.994689 0.248835 Ba\n0.045088 0.454729 0.624977 H\n0.282690 0.396911 0.647384 H\n0.721145 0.589329 0.648899 H\n0.849771 0.660090 0.535306 H\n0.591636 0.273025 0.650308 H\n0.662084 0.150815 0.535196 H\n0.401222 0.717526 0.645184 H\n0.446992 0.958608 0.623873 H\n0.717310 0.396911 0.147384 H\n0.954912 0.454729 0.124977 H\n0.278855 0.589329 0.148899 H\n0.150229 0.660090 0.035306 H\n0.408364 0.273025 0.150308 H\n0.337916 0.150815 0.035196 H\n0.553008 0.958608 0.123873 H\n0.598778 0.717526 0.145184 H\n0.955815 0.532121 0.375579 H\n0.717827 0.593986 0.356119 H\n0.156762 0.332491 0.464728 H\n0.277072 0.399409 0.348958 H\n0.403064 0.717863 0.352996 H\n0.328068 0.844961 0.466351 H\n0.542803 0.040143 0.374933 H\n0.600229 0.278843 0.355163 H\n0.044185 0.532121 0.875579 H\n0.282173 0.593986 0.856119 H\n0.843238 0.332491 0.964728 H\n0.722928 0.399409 0.848958 H\n0.596936 0.717863 0.852996 H\n0.671932 0.844961 0.966351 H\n0.457197 0.040143 0.874933 H\n0.399771 0.278843 0.855163 H\n0.499535 0.496955 0.687493 O\n0.500465 0.496955 0.187493 O\n0.497903 0.496312 0.313939 O\n0.502097 0.496312 0.813939 O\n0.146376 0.339505 0.616802 O\n0.859287 0.648970 0.622394 O\n0.648446 0.135950 0.621929 O\n0.336897 0.851144 0.615860 O\n0.853624 0.339505 0.116802 O\n0.140713 0.648970 0.122394 O\n0.351554 0.135950 0.121929 O\n0.663103 0.851144 0.115860 O\n0.855982 0.648811 0.384790 O\n0.140482 0.340226 0.377809 O\n0.344976 0.855752 0.379560 O\n0.658175 0.141490 0.383271 O\n0.144018 0.648811 0.884790 O\n0.859518 0.340226 0.877809 O\n0.655024 0.855752 0.879560 O\n0.341825 0.141490 0.883271 O\n",
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"formula_full": "Ba2 H32 O20",
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"formula_anonymous": "AB10C16",
"energy": -286.80005763,
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{
"id": "mp-759750",
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"structure_string": "Bi12 O12 F12\n1.0\n10.982156 0.000000 0.000000\n0.000000 7.663169 0.000000\n0.000000 1.171290 7.830347\nBi O F\n12 12 12\ndirect\n0.508627 0.077523 0.272941 Bi\n0.212314 0.075243 0.982716 Bi\n0.193365 0.127533 0.530714 Bi\n0.693365 0.372467 0.469286 Bi\n0.712314 0.424757 0.017284 Bi\n0.008627 0.422477 0.727059 Bi\n0.991373 0.577523 0.272941 Bi\n0.287686 0.575243 0.982716 Bi\n0.306635 0.627533 0.530714 Bi\n0.806635 0.872467 0.469286 Bi\n0.787686 0.924757 0.017284 Bi\n0.491373 0.922477 0.727059 Bi\n0.605117 0.102071 0.511877 O\n0.316213 0.066755 0.751286 O\n0.589165 0.352372 0.231078 O\n0.089165 0.147628 0.768922 O\n0.816213 0.433245 0.248714 O\n0.105117 0.397929 0.488123 O\n0.894883 0.602071 0.511877 O\n0.183787 0.566755 0.751286 O\n0.910835 0.852372 0.231078 O\n0.410835 0.647628 0.768922 O\n0.683787 0.933245 0.248714 O\n0.394883 0.897929 0.488123 O\n0.863818 0.204759 0.003376 F\n0.852214 0.208448 0.569874 F\n0.622917 0.129383 0.943444 F\n0.122917 0.370617 0.056556 F\n0.352214 0.291552 0.430126 F\n0.363818 0.295241 0.996624 F\n0.636182 0.704759 0.003376 F\n0.647786 0.708448 0.569874 F\n0.877083 0.629383 0.943444 F\n0.377083 0.870617 0.056556 F\n0.147786 0.791552 0.430126 F\n0.136182 0.795241 0.996624 F\n",
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{
"id": "mp-1175259",
"created_at": "2022-09-04T14:45:59.459467Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.966342 0.000000 0.000000\n-1.123245 7.573562 0.000000\n-0.513725 -2.007746 9.708467\nLi Mn Co O\n7 4 1 12\ndirect\n0.084448 0.166293 0.746532 Li\n0.585553 0.169440 0.255135 Li\n0.761773 0.511816 0.755637 Li\n0.258999 0.506624 0.243560 Li\n0.407221 0.827871 0.756584 Li\n0.902430 0.816878 0.241081 Li\n0.333421 0.666403 0.999563 Li\n0.002357 0.989973 0.996389 Mn\n0.664019 0.342876 0.003522 Mn\n0.501655 0.002781 0.497842 Mn\n0.830475 0.664152 0.500793 Mn\n0.168317 0.333662 0.501442 Co\n0.525361 0.082994 0.893586 O\n0.085961 0.096892 0.381381 O\n0.169276 0.399791 0.892052 O\n0.746008 0.420792 0.387162 O\n0.891625 0.769053 0.882053 O\n0.417634 0.758270 0.379667 O\n0.587765 0.244645 0.617000 O\n0.141544 0.250609 0.106457 O\n0.249039 0.571329 0.618677 O\n0.774248 0.563900 0.118903 O\n0.913583 0.909406 0.616601 O\n0.497286 0.933551 0.108381 O\n",
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},
{
"id": "mp-753817",
"created_at": "2022-09-04T14:45:59.462900Z",
"structure_string": "Sr8 Li8 Ni4 O16\n1.0\n-0.521548 5.424583 -0.331342\n-3.323183 -1.371194 10.658862\n6.677488 -0.721198 5.454501\nSr Li Ni O\n8 8 4 16\ndirect\n0.277818 0.373047 0.026750 Sr\n0.277798 0.873125 0.026678 Sr\n0.722160 0.126929 0.973252 Sr\n0.722204 0.626895 0.973293 Sr\n0.826792 0.275766 0.305129 Sr\n0.826771 0.775804 0.305139 Sr\n0.173203 0.224249 0.694845 Sr\n0.173217 0.724191 0.694868 Sr\n0.800679 0.462830 0.454764 Li\n0.800698 0.962814 0.454859 Li\n0.199293 0.037167 0.545203 Li\n0.199227 0.537171 0.545162 Li\n0.413704 0.350882 0.412404 Li\n0.413778 0.850874 0.412494 Li\n0.586245 0.149112 0.587537 Li\n0.586218 0.649119 0.587527 Li\n0.291476 0.570056 0.245273 Ni\n0.708709 0.930170 0.754664 Ni\n0.291449 0.069831 0.245462 Ni\n0.708610 0.430002 0.754708 Ni\n0.579011 0.479246 0.238003 O\n0.579042 0.979245 0.238037 O\n0.421005 0.020754 0.761971 O\n0.420936 0.520724 0.761965 O\n0.199365 0.155644 0.995921 O\n0.199398 0.655721 0.995908 O\n0.800617 0.344309 0.004076 O\n0.800643 0.844315 0.004118 O\n0.123676 0.419208 0.424493 O\n0.123687 0.919166 0.424584 O\n0.876344 0.080815 0.575477 O\n0.876254 0.580801 0.575431 O\n0.346032 0.199074 0.356317 O\n0.346053 0.699095 0.356423 O\n0.653937 0.300898 0.643622 O\n0.653953 0.800950 0.643640 O\n",
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"elements": [
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"chemical_system": "Li-Ni-O-Sr",
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"spacegroup": 2
},
{
"id": "mp-530233",
"created_at": "2022-09-04T14:46:00.143984Z",
"structure_string": "Mg4 Al24 O40\n1.0\n2.865260 4.904339 0.000000\n-2.865260 4.904339 0.000000\n0.000000 3.386650 23.304830\nMg Al O\n4 24 40\ndirect\n0.932385 0.932385 0.219558 Mg\n0.133264 0.133264 0.617520 Mg\n0.726237 0.726237 0.825222 Mg\n0.074326 0.074326 0.773428 Mg\n0.329010 0.329010 0.026795 Al\n0.800383 0.298762 0.101264 Al\n0.298762 0.800383 0.101264 Al\n0.402146 0.402146 0.300004 Al\n0.402940 0.895626 0.299889 Al\n0.609899 0.609899 0.198904 Al\n0.530001 0.530001 0.425841 Al\n0.895626 0.402940 0.299889 Al\n0.001334 0.500009 0.499612 Al\n0.186943 0.186943 0.405483 Al\n0.268436 0.268436 0.174832 Al\n0.500009 0.001334 0.499612 Al\n0.603483 0.603483 0.698251 Al\n0.867514 0.867514 0.378104 Al\n0.811005 0.811005 0.597472 Al\n0.199414 0.199414 0.901276 Al\n0.098285 0.603060 0.698428 Al\n0.469670 0.469670 0.573116 Al\n0.201058 0.696484 0.900933 Al\n0.400338 0.400338 0.798899 Al\n0.603060 0.098285 0.698428 Al\n0.696484 0.201058 0.900933 Al\n0.985987 0.985987 0.006819 Al\n0.666507 0.666507 0.980533 Al\n0.663741 0.169289 0.045963 O\n0.964659 0.964659 0.137945 O\n0.169289 0.663741 0.045963 O\n0.144529 0.144529 0.047851 O\n0.285763 0.729269 0.255034 O\n0.455821 0.455821 0.150430 O\n0.729269 0.285763 0.255034 O\n0.434443 0.931322 0.154603 O\n0.551536 0.551536 0.346414 O\n0.637640 0.637640 0.055523 O\n0.734729 0.734729 0.254379 O\n0.931322 0.434443 0.154603 O\n0.864928 0.369663 0.444763 O\n0.057628 0.057628 0.348314 O\n0.062151 0.529597 0.346435 O\n0.247579 0.247579 0.255852 O\n0.165790 0.165790 0.536216 O\n0.369663 0.864928 0.444763 O\n0.345514 0.345514 0.446531 O\n0.529597 0.062151 0.346435 O\n0.657271 0.657271 0.548700 O\n0.483735 0.931671 0.653744 O\n0.838776 0.838776 0.453203 O\n0.754522 0.754522 0.742926 O\n0.635688 0.131884 0.553063 O\n0.931671 0.483735 0.653744 O\n0.936879 0.936879 0.653142 O\n0.131885 0.635688 0.553063 O\n0.085726 0.528824 0.854645 O\n0.269868 0.269868 0.747263 O\n0.349884 0.349884 0.946950 O\n0.528824 0.085726 0.854645 O\n0.450309 0.450309 0.653314 O\n0.271389 0.712464 0.747364 O\n0.530169 0.530169 0.854518 O\n0.712464 0.271389 0.747364 O\n0.855098 0.855098 0.950212 O\n0.859238 0.332669 0.948019 O\n0.044243 0.044243 0.860719 O\n0.332669 0.859238 0.948019 O\n",
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"volume": 654.968560835792,
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"formula_full": "Mg4 Al24 O40",
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}
]
}