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{
"id": "mp-1211174",
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"structure_string": "Li2 Nd2 Mo4 O16\n1.0\n6.052606 0.000000 0.000000\n0.000000 5.106853 0.000000\n0.000000 4.088445 10.312561\nLi Nd Mo O\n2 2 4 16\ndirect\n0.773208 0.000000 0.750000 Li\n0.226792 0.000000 0.250000 Li\n0.286719 0.500000 0.750000 Nd\n0.713281 0.500000 0.250000 Nd\n0.819418 0.734935 0.527992 Mo\n0.180582 0.265065 0.472008 Mo\n0.819418 0.265065 0.972008 Mo\n0.180582 0.734935 0.027992 Mo\n0.893381 0.867287 0.092390 O\n0.106619 0.132713 0.907610 O\n0.893381 0.132713 0.407610 O\n0.106619 0.867287 0.592390 O\n0.361583 0.699333 0.906590 O\n0.638417 0.300667 0.093410 O\n0.361583 0.300667 0.593410 O\n0.638417 0.699333 0.406590 O\n0.919549 0.626054 0.880215 O\n0.080451 0.373946 0.119785 O\n0.919549 0.373946 0.619785 O\n0.080451 0.626054 0.380215 O\n0.630016 0.785795 0.641903 O\n0.369984 0.214205 0.358097 O\n0.630016 0.214205 0.858097 O\n0.369984 0.785795 0.141903 O\n",
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{
"id": "mp-1192699",
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"structure_string": "Lu2 Co2 C12 N12\n1.0\n-3.690659 -6.392508 0.000000\n-3.690659 6.392508 0.000000\n0.000000 0.000000 -12.820755\nLu Co C N\n2 2 12 12\ndirect\n0.666674 0.333326 0.750000 Lu\n0.333326 0.666674 0.250000 Lu\n0.000000 0.000000 0.500000 Co\n0.000000 0.000000 0.000000 Co\n0.881183 0.762366 0.584041 C\n0.881187 0.118813 0.584039 C\n0.237634 0.118817 0.584041 C\n0.118817 0.237634 0.415959 C\n0.118813 0.881187 0.415961 C\n0.762366 0.881183 0.415959 C\n0.118817 0.237634 0.084041 C\n0.118813 0.881187 0.084039 C\n0.762366 0.881183 0.084041 C\n0.881183 0.762366 0.915959 C\n0.881187 0.118813 0.915961 C\n0.237634 0.118817 0.915959 C\n0.807111 0.614214 0.637651 N\n0.807113 0.192887 0.637651 N\n0.385786 0.192889 0.637651 N\n0.192889 0.385786 0.362349 N\n0.192887 0.807113 0.362349 N\n0.614214 0.807111 0.362349 N\n0.192889 0.385786 0.137651 N\n0.192887 0.807113 0.137651 N\n0.614214 0.807111 0.137651 N\n0.807111 0.614214 0.862349 N\n0.807113 0.192887 0.862349 N\n0.385786 0.192889 0.862349 N\n",
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"elements": [
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"formula_full": "Lu2 Co2 C12 N12",
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},
{
"id": "mp-1192002",
"created_at": "2022-09-04T14:42:52.018205Z",
"structure_string": "Li8 Ho8 Sn8\n1.0\n4.678643 -8.103648 0.000000\n4.678643 8.103648 0.000000\n0.000000 0.000000 7.295049\nLi Ho Sn\n8 8 8\ndirect\n0.165852 0.331705 0.288587 Li\n0.165852 0.834148 0.288587 Li\n0.668295 0.834148 0.288587 Li\n0.834148 0.668295 0.788587 Li\n0.834148 0.165852 0.788587 Li\n0.331705 0.165852 0.788587 Li\n0.333333 0.666667 0.659825 Li\n0.666667 0.333333 0.159825 Li\n0.513450 0.026899 0.494980 Ho\n0.513450 0.486550 0.494980 Ho\n0.973101 0.486550 0.494980 Ho\n0.486550 0.973101 0.994980 Ho\n0.486550 0.513450 0.994980 Ho\n0.026899 0.513450 0.994980 Ho\n0.000000 0.000000 0.502315 Ho\n0.000000 0.000000 0.002315 Ho\n0.166865 0.333731 0.730898 Sn\n0.166865 0.833135 0.730898 Sn\n0.666269 0.833135 0.730898 Sn\n0.833135 0.666269 0.230898 Sn\n0.833135 0.166865 0.230898 Sn\n0.333731 0.166865 0.230898 Sn\n0.333333 0.666667 0.265450 Sn\n0.666667 0.333333 0.765450 Sn\n",
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"volume": 553.1700842686447,
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"formula_full": "Li8 Ho8 Sn8",
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},
{
"id": "mp-778748",
"created_at": "2022-09-04T14:42:52.168836Z",
"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,
"volume_molar": 5.574468976915217,
"formula_full": "Li24 Fe8 B8 O32",
"formula_reduced": "Li3FeBO4",
"formula_anonymous": "ABC3D4",
"energy": -486.6971706,
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"spacegroup": 88
},
{
"id": "mp-1197361",
"created_at": "2022-09-04T14:42:52.025567Z",
"structure_string": "Rb12 Pu4 H16 O28\n1.0\n6.620874 0.000000 -0.133562\n0.000000 11.527300 0.000000\n0.062547 0.000000 12.096368\nRb Pu H O\n12 4 16 28\ndirect\n0.793941 0.121346 0.553764 Rb\n0.293941 0.378654 0.053764 Rb\n0.206059 0.878654 0.446236 Rb\n0.706059 0.621346 0.946236 Rb\n0.768481 0.278862 0.256312 Rb\n0.268481 0.221138 0.756312 Rb\n0.231519 0.721138 0.743688 Rb\n0.731519 0.778862 0.243688 Rb\n0.828750 0.963217 0.862776 Rb\n0.328750 0.536783 0.362776 Rb\n0.171250 0.036783 0.137224 Rb\n0.671250 0.463217 0.637224 Rb\n0.781226 0.293117 0.908809 Pu\n0.281226 0.206883 0.408809 Pu\n0.218774 0.706883 0.091191 Pu\n0.718774 0.793117 0.591191 Pu\n0.063459 0.477815 0.868489 H\n0.563459 0.022185 0.368489 H\n0.936541 0.522185 0.131511 H\n0.436541 0.977815 0.631511 H\n0.469949 0.118112 0.949164 H\n0.969949 0.381888 0.449164 H\n0.530051 0.881888 0.050836 H\n0.030051 0.618112 0.550836 H\n0.125147 0.459507 0.707481 H\n0.625147 0.040493 0.207481 H\n0.874853 0.540493 0.292519 H\n0.374853 0.959507 0.792519 H\n0.151768 0.423632 0.581346 H\n0.651768 0.076368 0.081346 H\n0.848232 0.576368 0.418654 H\n0.348232 0.923632 0.918654 H\n0.759373 0.202903 0.776392 O\n0.259373 0.297097 0.276392 O\n0.240627 0.797097 0.223608 O\n0.740627 0.702903 0.723608 O\n0.557775 0.384710 0.860262 O\n0.057775 0.115290 0.360262 O\n0.442225 0.615290 0.139738 O\n0.942225 0.884710 0.639738 O\n0.804255 0.386707 0.039595 O\n0.304255 0.113293 0.539595 O\n0.195745 0.613293 0.960405 O\n0.695745 0.886707 0.460405 O\n0.003059 0.201190 0.957187 O\n0.503059 0.298810 0.457187 O\n0.996941 0.798810 0.042813 O\n0.496941 0.701190 0.542813 O\n0.003270 0.420235 0.817878 O\n0.503270 0.079765 0.317878 O\n0.996730 0.579765 0.182122 O\n0.496730 0.920235 0.682122 O\n0.551181 0.168744 0.998058 O\n0.051181 0.331256 0.498058 O\n0.448819 0.831256 0.001942 O\n0.948819 0.668744 0.501942 O\n0.198239 0.484212 0.638011 O\n0.698239 0.015788 0.138011 O\n0.801761 0.515788 0.361989 O\n0.301761 0.984212 0.861989 O\n",
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{
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"structure_string": "Yb2 Ti2 O6\n1.0\n5.212118 -2.649381 0.000000\n5.212118 2.649381 0.000000\n3.865406 0.000000 4.386802\nYb Ti O\n2 2 6\ndirect\n0.361143 0.361143 0.361143 Yb\n0.638857 0.638857 0.638857 Yb\n0.148246 0.148246 0.148246 Ti\n0.851754 0.851754 0.851754 Ti\n0.434648 0.810313 0.026183 O\n0.810313 0.026183 0.434648 O\n0.026183 0.434648 0.810313 O\n0.973817 0.565352 0.189687 O\n0.189687 0.973817 0.565352 O\n0.565352 0.189687 0.973817 O\n",
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{
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"structure_string": "Ba1 Eu1 Nb1 Bi1 O6\n1.0\n-0.000000 -4.329843 -4.329843\n4.329843 -0.000000 -4.329843\n4.329843 -4.329843 -0.000000\nBa Eu Nb Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Nb\n0.000000 0.000000 0.000000 Bi\n0.732414 0.267586 0.267586 O\n0.267586 0.732414 0.732414 O\n0.732414 0.267586 0.732414 O\n0.267586 0.732414 0.267586 O\n0.732414 0.732414 0.267586 O\n0.267586 0.267586 0.732414 O\n",
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{
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{
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0.748940 Nb\n0.617489 0.750000 0.251060 Nb\n0.867491 0.750000 0.749541 Nb\n0.117950 0.250000 0.250459 Nb\n0.367870 0.750000 0.750621 Nb\n0.617248 0.250000 0.249379 Nb\n0.960103 0.141100 0.930399 Nb\n0.029704 0.858900 0.069601 Nb\n0.960103 0.358900 0.930399 Nb\n0.029704 0.641100 0.069601 Nb\n0.460765 0.141638 0.933816 Nb\n0.526950 0.858362 0.066184 Nb\n0.460765 0.358362 0.933816 Nb\n0.526950 0.641638 0.066184 Nb\n0.209994 0.641527 0.434277 Nb\n0.775717 0.358473 0.565723 Nb\n0.209994 0.858473 0.434277 Nb\n0.775717 0.141527 0.565723 Nb\n0.709899 0.641656 0.431444 Nb\n0.278456 0.358344 0.568556 Nb\n0.709899 0.858344 0.431444 Nb\n0.278456 0.141656 0.568556 Nb\n0.065155 0.065726 0.141557 Nb\n0.923598 0.934274 0.858443 Nb\n0.065155 0.434274 0.141557 Nb\n0.923598 0.565726 0.858443 Nb\n0.562899 0.068789 0.140284 Nb\n0.422615 0.931211 0.859716 Nb\n0.562899 0.431211 0.140284 Nb\n0.422615 0.568789 0.859716 Nb\n0.316362 0.567239 0.640911 Nb\n0.675451 0.432761 0.359089 Nb\n0.316362 0.932761 0.640911 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"formula_full": "Ba16 Na8 Nb40 O120",
"formula_reduced": "Ba2NaNb5O15",
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"updated_at": "2021-11-28T01:35:56.705000Z",
"spacegroup": 40
},
{
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"created_at": "2022-09-04T14:42:52.422868Z",
"structure_string": "Mg6 Co1 Si1 O8\n1.0\n8.635358 0.000000 0.000000\n0.000000 4.267387 0.000000\n0.000000 0.000000 4.267387\nMg Co Si O\n6 1 1 8\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250507 0.000000 0.500000 Mg\n0.749493 0.000000 0.500000 Mg\n0.250507 0.500000 0.000000 Mg\n0.749493 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Si\n0.259989 0.000000 0.000000 O\n0.740011 0.000000 0.000000 O\n0.248484 0.500000 0.500000 O\n0.751516 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 157.2549796519525,
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"formula_full": "Mg6 Co1 Si1 O8",
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},
{
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"created_at": "2022-09-04T14:42:47.030999Z",
"structure_string": "Na4 Cd4 O6\n1.0\n5.943396 0.000000 0.000000\n0.000000 6.259014 0.000000\n0.000000 2.896697 5.931587\nNa Cd O\n4 4 6\ndirect\n0.313592 0.131185 0.130385 Na\n0.186408 0.631185 0.130385 Na\n0.813592 0.368815 0.869615 Na\n0.686408 0.868815 0.869615 Na\n0.648549 0.422692 0.336656 Cd\n0.148549 0.077308 0.663344 Cd\n0.851451 0.922692 0.336656 Cd\n0.351451 0.577308 0.663344 Cd\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.000000 O\n0.983682 0.275373 0.326114 O\n0.483682 0.224627 0.673886 O\n0.516318 0.775373 0.326114 O\n0.016318 0.724627 0.673886 O\n",
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"formula_full": "Na4 Cd4 O6",
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{
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"structure_string": "Cs2 In1 Sb1 F6\n1.0\n0.000000 4.878321 4.878321\n4.878321 0.000000 4.878321\n4.878321 4.878321 0.000000\nCs In Sb F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.772804 0.227196 0.227196 F\n0.227196 0.227196 0.772804 F\n0.227196 0.772804 0.772804 F\n0.227196 0.772804 0.227196 F\n0.772804 0.227196 0.772804 F\n0.772804 0.772804 0.227196 F\n",
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}
]
}