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{
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{
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"structure_string": "Ba2 Tl1 Cu1 Hg1 O6\n1.0\n3.900538 0.000000 0.000000\n0.000000 4.286455 0.000000\n1.950269 2.143228 10.825611\nBa Tl Cu Hg O\n2 1 1 1 6\ndirect\n0.413034 0.413034 0.173932 Ba\n0.586439 0.586439 0.827123 Ba\n0.795745 0.795745 0.408511 Tl\n0.001715 0.001715 0.996570 Cu\n0.201680 0.201680 0.596640 Hg\n0.097789 0.097789 0.804422 O\n0.896662 0.896662 0.206676 O\n0.496969 0.996969 0.006061 O\n0.001078 0.501078 0.997844 O\n0.776481 0.276481 0.447038 O\n0.232408 0.732408 0.535183 O\n",
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],
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"volume_molar": 7.7707077956511235,
"formula_full": "Ba2 Be2 P2 O8 F2",
"formula_reduced": "BaBePO4F",
"formula_anonymous": "ABCDE4",
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"updated_at": "2021-11-28T01:38:20.148000Z",
"spacegroup": 9
},
{
"id": "mp-780785",
"created_at": "2022-09-04T14:48:03.636785Z",
"structure_string": "Li8 Fe7 Co1 P12 O48\n1.0\n8.663375 0.000000 0.000000\n0.008968 8.792683 0.000000\n0.001458 0.006786 12.224600\nLi Fe Co P O\n8 7 1 12 48\ndirect\n0.782770 0.277855 0.181266 Li\n0.782629 0.222363 0.818669 Li\n0.717787 0.777849 0.319072 Li\n0.716955 0.722225 0.681213 Li\n0.283095 0.277703 0.318799 Li\n0.282715 0.222838 0.681314 Li\n0.216918 0.777957 0.181152 Li\n0.217334 0.721837 0.818422 Li\n0.750628 0.040618 0.612889 Fe\n0.751312 0.458538 0.387248 Fe\n0.749138 0.958943 0.112826 Fe\n0.749265 0.541081 0.887233 Fe\n0.250543 0.459151 0.112338 Fe\n0.250895 0.040571 0.887336 Fe\n0.249548 0.959054 0.387219 Fe\n0.247923 0.541482 0.611575 Co\n0.962302 0.749385 0.499824 P\n0.539574 0.249992 0.999977 P\n0.460179 0.750010 0.000143 P\n0.039614 0.250711 0.499679 P\n0.894060 0.606871 0.147106 P\n0.893902 0.893158 0.852868 P\n0.604142 0.395170 0.646521 P\n0.605876 0.106955 0.353062 P\n0.394131 0.892623 0.646287 P\n0.393862 0.607477 0.353590 P\n0.105526 0.393074 0.851892 P\n0.105967 0.107004 0.147115 P\n0.943811 0.357869 0.428867 O\n0.944230 0.143266 0.571390 O\n0.927073 0.104575 0.155925 O\n0.926741 0.395767 0.843392 O\n0.854667 0.835875 0.580527 O\n0.853587 0.661203 0.421462 O\n0.843600 0.566180 0.030695 O\n0.843481 0.933758 0.969339 O\n0.837611 0.767673 0.180136 O\n0.837442 0.732474 0.819956 O\n0.825457 0.486075 0.225904 O\n0.825393 0.014364 0.774055 O\n0.674356 0.985917 0.274191 O\n0.673363 0.514547 0.725883 O\n0.659580 0.233237 0.680022 O\n0.662351 0.267620 0.320020 O\n0.655406 0.434172 0.530255 O\n0.656829 0.065956 0.469592 O\n0.647959 0.162389 0.079367 O\n0.647928 0.337650 0.920770 O\n0.572810 0.894637 0.655982 O\n0.572554 0.604603 0.344729 O\n0.556595 0.857314 0.071169 O\n0.556553 0.642574 0.928869 O\n0.443129 0.357434 0.071206 O\n0.443307 0.142817 0.928836 O\n0.424395 0.397841 0.655388 O\n0.427036 0.104431 0.344093 O\n0.352050 0.662182 0.079379 O\n0.351984 0.837633 0.920597 O\n0.343490 0.933475 0.530376 O\n0.343753 0.565385 0.470291 O\n0.337248 0.767628 0.319942 O\n0.336837 0.730520 0.679760 O\n0.326454 0.485856 0.274803 O\n0.325358 0.012786 0.725709 O\n0.174309 0.986218 0.226005 O\n0.174952 0.514459 0.773652 O\n0.162619 0.267906 0.179937 O\n0.162632 0.232152 0.819606 O\n0.156263 0.434079 0.968295 O\n0.156680 0.066353 0.030704 O\n0.148857 0.338250 0.580207 O\n0.148235 0.162653 0.420922 O\n0.072944 0.895630 0.844067 O\n0.073094 0.604067 0.156088 O\n0.057484 0.857167 0.428984 O\n0.058920 0.640884 0.572023 O\n",
"nsites": 76,
"nelements": 5,
"elements": [
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"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-O-P",
"density": 2.933461571071589,
"density_atomic": 0.08161507898825245,
"volume": 931.2004710666191,
"volume_molar": 7.3787109375545885,
"formula_full": "Li8 Fe7 Co1 P12 O48",
"formula_reduced": "Li8Fe7Co(PO4)12",
"formula_anonymous": "AB7C8D12E48",
"energy": -565.01664452,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:38:28.828000Z",
"spacegroup": 1
}
]
}