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{
"id": "mp-1204339",
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],
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"formula_full": "U2 Cr8 H36 O48",
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"spacegroup": 15
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{
"id": "mp-767636",
"created_at": "2022-09-04T14:42:48.013593Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n4.236484 6.790954 0.000000\n-4.236484 6.790954 0.000000\n0.000000 2.634571 5.416321\nLi Mn O F\n4 8 12 4\ndirect\n0.013681 0.243781 0.100698 Li\n0.736814 0.005406 0.390310 Li\n0.243781 0.013681 0.600698 Li\n0.005406 0.736814 0.890310 Li\n0.764455 0.222958 0.763444 Mn\n0.010037 0.490442 0.512692 Mn\n0.490442 0.010037 0.012692 Mn\n0.378016 0.376444 0.136593 Mn\n0.617788 0.637900 0.368560 Mn\n0.376444 0.378016 0.636593 Mn\n0.637900 0.617788 0.868560 Mn\n0.222958 0.764455 0.263444 Mn\n0.608750 0.137490 0.673790 O\n0.611366 0.159026 0.112568 O\n0.875077 0.365486 0.831336 O\n0.521269 0.498916 0.709541 O\n0.758629 0.708703 0.521950 O\n0.277237 0.254455 0.014425 O\n0.708703 0.758629 0.021950 O\n0.254455 0.277237 0.514425 O\n0.498916 0.521269 0.209541 O\n0.137490 0.608750 0.173790 O\n0.365486 0.875077 0.331336 O\n0.159026 0.611366 0.612568 O\n0.989963 0.001829 0.240461 F\n0.868149 0.365937 0.373628 F\n0.365937 0.868149 0.873628 F\n0.001829 0.989963 0.740461 F\n",
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"formula_full": "Li4 Mn8 O12 F4",
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{
"id": "mp-775195",
"created_at": "2022-09-04T14:44:31.441883Z",
"structure_string": "Li12 Mn11 Fe1 P12 O48\n1.0\n18.522105 0.000000 0.000000\n0.000000 4.787970 0.000000\n0.000000 0.005505 10.542683\nLi Mn Fe P O\n12 11 1 12 48\ndirect\n0.916666 0.000016 0.999992 Li\n0.250046 0.999970 0.999996 Li\n0.083334 0.000016 0.999992 Li\n0.749954 0.999970 0.999996 Li\n0.583079 0.000083 0.999477 Li\n0.416921 0.000083 0.999477 Li\n0.083315 0.499937 0.500000 Li\n0.250126 0.499881 0.500102 Li\n0.749874 0.499881 0.500102 Li\n0.916685 0.499937 0.500000 Li\n0.417052 0.500180 0.500281 Li\n0.582948 0.500180 0.500281 Li\n0.000000 0.972364 0.281272 Mn\n0.666502 0.972014 0.281373 Mn\n0.333498 0.972014 0.281373 Mn\n0.666281 0.528131 0.781344 Mn\n0.333719 0.528131 0.781344 Mn\n0.000000 0.528037 0.781309 Mn\n0.166715 0.472120 0.218741 Mn\n0.833285 0.472120 0.218741 Mn\n0.500000 0.472752 0.218678 Mn\n0.166799 0.027986 0.718761 Mn\n0.833201 0.027986 0.718761 Mn\n0.500000 0.030888 0.718634 Fe\n0.166695 0.909555 0.408079 P\n0.833305 0.909555 0.408079 P\n0.500000 0.910695 0.408951 P\n0.166688 0.590420 0.907946 P\n0.833312 0.590420 0.907946 P\n0.500000 0.591462 0.906075 P\n0.000000 0.409588 0.091975 P\n0.666635 0.409575 0.091982 P\n0.333365 0.409575 0.091982 P\n0.000000 0.090099 0.591968 P\n0.666087 0.088882 0.592364 P\n0.333913 0.088882 0.592364 P\n0.166664 0.787585 0.544935 O\n0.833336 0.787585 0.544935 O\n0.500000 0.790722 0.546267 O\n0.233581 0.776797 0.338769 O\n0.099823 0.776834 0.338694 O\n0.900177 0.776834 0.338694 O\n0.766419 0.776797 0.338769 O\n0.566780 0.776828 0.339504 O\n0.433220 0.776828 0.339504 O\n0.000000 0.769257 0.595830 O\n0.666773 0.768084 0.595856 O\n0.333227 0.768084 0.595856 O\n0.000000 0.730579 0.096062 O\n0.333337 0.730514 0.096037 O\n0.666663 0.730514 0.096037 O\n0.233582 0.723282 0.838733 O\n0.099829 0.723502 0.838716 O\n0.766418 0.723282 0.838733 O\n0.566790 0.726542 0.837323 O\n0.900171 0.723502 0.838716 O\n0.433210 0.726542 0.837323 O\n0.166625 0.712359 0.044923 O\n0.833375 0.712359 0.044923 O\n0.500000 0.710918 0.043644 O\n0.000000 0.287666 0.955208 O\n0.666617 0.287831 0.955117 O\n0.333383 0.287831 0.955117 O\n0.066890 0.276648 0.161304 O\n0.933110 0.276648 0.161304 O\n0.733536 0.276572 0.161263 O\n0.400212 0.276637 0.161361 O\n0.266464 0.276572 0.161263 O\n0.599788 0.276637 0.161361 O\n0.166658 0.269530 0.903991 O\n0.833342 0.269530 0.903991 O\n0.500000 0.270056 0.902272 O\n0.166685 0.230568 0.404019 O\n0.500000 0.231547 0.403797 O\n0.833315 0.230568 0.404019 O\n0.066897 0.223064 0.661085 O\n0.933103 0.223064 0.661085 O\n0.732742 0.223290 0.661672 O\n0.267258 0.223290 0.661672 O\n0.401400 0.217817 0.662099 O\n0.598600 0.217817 0.662099 O\n0.000000 0.212154 0.454937 O\n0.666176 0.212578 0.455723 O\n0.333824 0.212578 0.455723 O\n",
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"formula_full": "Li12 Mn11 Fe1 P12 O48",
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{
"id": "mp-758116",
"created_at": "2022-09-04T14:39:12.662926Z",
"structure_string": "Li8 Cr12 W4 O32\n1.0\n8.542188 0.000000 0.000000\n0.000000 8.542188 0.000000\n0.000000 0.000000 8.542188\nLi Cr W O\n8 12 4 32\ndirect\n0.494185 0.494185 0.494185 Li\n0.755815 0.755815 0.755815 Li\n0.744185 0.244185 0.255815 Li\n0.005815 0.505815 0.994185 Li\n0.994185 0.005815 0.505815 Li\n0.255815 0.744185 0.244185 Li\n0.244185 0.255815 0.744185 Li\n0.505815 0.994185 0.005815 Li\n0.623977 0.626023 0.125000 Cr\n0.625000 0.876023 0.373977 Cr\n0.626023 0.125000 0.623977 Cr\n0.873977 0.875000 0.123977 Cr\n0.875000 0.123977 0.873977 Cr\n0.876023 0.373977 0.625000 Cr\n0.123977 0.873977 0.875000 Cr\n0.125000 0.623977 0.626023 Cr\n0.126023 0.375000 0.376023 Cr\n0.373977 0.625000 0.876023 Cr\n0.375000 0.376023 0.126023 Cr\n0.376023 0.126023 0.375000 Cr\n0.625000 0.375000 0.875000 W\n0.875000 0.625000 0.375000 W\n0.125000 0.125000 0.125000 W\n0.375000 0.875000 0.625000 W\n0.614239 0.610142 0.885808 O\n0.614192 0.385761 0.110142 O\n0.609109 0.109109 0.390891 O\n0.639858 0.635761 0.364192 O\n0.610142 0.885808 0.614239 O\n0.640891 0.859109 0.140891 O\n0.635808 0.139858 0.864239 O\n0.635761 0.364192 0.639858 O\n0.864239 0.635808 0.139858 O\n0.864192 0.860142 0.364239 O\n0.859109 0.140891 0.640891 O\n0.889858 0.114192 0.114239 O\n0.860142 0.364239 0.864192 O\n0.890891 0.890891 0.890891 O\n0.885808 0.614239 0.610142 O\n0.885761 0.389858 0.385808 O\n0.114239 0.889858 0.114192 O\n0.114192 0.114239 0.889858 O\n0.109109 0.390891 0.609109 O\n0.139858 0.864239 0.635808 O\n0.110142 0.614192 0.385761 O\n0.140891 0.640891 0.859109 O\n0.135808 0.360142 0.135761 O\n0.135761 0.135808 0.360142 O\n0.364239 0.864192 0.860142 O\n0.364192 0.639858 0.635761 O\n0.359109 0.359109 0.359109 O\n0.389858 0.385808 0.885761 O\n0.360142 0.135761 0.135808 O\n0.390891 0.609109 0.109109 O\n0.385808 0.885761 0.389858 O\n0.385761 0.110142 0.614192 O\n",
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"formula_full": "Li8 Cr12 W4 O32",
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{
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"structure_string": "Li12 Cu12 P12 O48\n1.0\n7.435723 0.000000 0.000000\n0.000000 8.260963 0.000000\n0.000000 7.703827 15.221093\nLi Cu P O\n12 12 12 48\ndirect\n0.760672 0.861211 0.590389 Li\n0.724247 0.179631 0.228420 Li\n0.767547 0.460135 0.919678 Li\n0.267547 0.539865 0.580322 Li\n0.224247 0.820369 0.271580 Li\n0.260672 0.138789 0.909611 Li\n0.739328 0.861211 0.090389 Li\n0.775753 0.179631 0.728420 Li\n0.732453 0.460135 0.419678 Li\n0.232453 0.539865 0.080322 Li\n0.275753 0.820369 0.771580 Li\n0.239328 0.138789 0.409611 Li\n0.483990 0.216612 0.060654 Cu\n0.526927 0.839377 0.412081 Cu\n0.392970 0.508656 0.757347 Cu\n0.892970 0.491344 0.742653 Cu\n0.026927 0.160623 0.087919 Cu\n0.983990 0.783388 0.439346 Cu\n0.016010 0.216612 0.560654 Cu\n0.973073 0.839377 0.912081 Cu\n0.107030 0.508656 0.257347 Cu\n0.607030 0.491344 0.242653 Cu\n0.473073 0.160623 0.587919 Cu\n0.516010 0.783388 0.939346 Cu\n0.179139 0.868909 0.592258 P\n0.314253 0.185714 0.229728 P\n0.181456 0.473656 0.928912 P\n0.681456 0.526344 0.571088 P\n0.814253 0.814286 0.270272 P\n0.679139 0.131091 0.907742 P\n0.320861 0.868909 0.092258 P\n0.185747 0.185714 0.729728 P\n0.318544 0.473656 0.428912 P\n0.818544 0.526344 0.071088 P\n0.685747 0.814286 0.770272 P\n0.820861 0.131091 0.407742 P\n0.997886 0.052350 0.389460 O\n0.863978 0.320829 0.121233 O\n0.691480 0.970611 0.462727 O\n0.781552 0.629151 0.793181 O\n0.314467 0.433150 0.005628 O\n0.488002 0.242818 0.170990 O\n0.364666 0.082200 0.326860 O\n0.264759 0.737234 0.680090 O\n0.006823 0.359911 0.965391 O\n0.131300 0.760732 0.540233 O\n0.263661 0.405044 0.865378 O\n0.192949 0.074634 0.198798 O\n0.763661 0.594956 0.634622 O\n0.692949 0.925366 0.301202 O\n0.631300 0.239268 0.959767 O\n0.506823 0.640089 0.534609 O\n0.764759 0.262766 0.819910 O\n0.864666 0.917800 0.173140 O\n0.988002 0.757182 0.329010 O\n0.281552 0.370849 0.706819 O\n0.814467 0.566850 0.494372 O\n0.191480 0.029389 0.037273 O\n0.363978 0.679171 0.378767 O\n0.497886 0.947650 0.110540 O\n0.502114 0.052350 0.889460 O\n0.636022 0.320829 0.621233 O\n0.808520 0.970611 0.962727 O\n0.185533 0.433150 0.505628 O\n0.718448 0.629151 0.293181 O\n0.011998 0.242818 0.670990 O\n0.135334 0.082200 0.826860 O\n0.235241 0.737234 0.180090 O\n0.493177 0.359911 0.465391 O\n0.368700 0.760732 0.040233 O\n0.307051 0.074634 0.698798 O\n0.236339 0.405044 0.365378 O\n0.807051 0.925366 0.801202 O\n0.736339 0.594956 0.134622 O\n0.868700 0.239268 0.459767 O\n0.993177 0.640089 0.034609 O\n0.735241 0.262766 0.319910 O\n0.635334 0.917800 0.673140 O\n0.511998 0.757182 0.829010 O\n0.685533 0.566850 0.994372 O\n0.218448 0.370849 0.206819 O\n0.308520 0.029389 0.537273 O\n0.136022 0.679171 0.878767 O\n0.002114 0.947650 0.610540 O\n",
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"id": "mp-1033562",
"created_at": "2022-09-04T14:43:20.976742Z",
"structure_string": "Na1 Hf1 Mg6 O7\n1.0\n8.814005 0.000000 0.000000\n0.000000 4.352384 0.000000\n0.000000 0.000000 4.352384\nNa Hf Mg O\n1 1 6 7\ndirect\n0.001397 0.000000 0.000000 Na\n0.000809 0.500000 0.500000 Hf\n0.502269 0.000000 0.000000 Mg\n0.500746 0.500000 0.500000 Mg\n0.259827 -0.000000 0.500000 Mg\n0.743486 0.000000 0.500000 Mg\n0.259827 0.500000 -0.000000 Mg\n0.743486 0.500000 0.000000 Mg\n0.734801 0.000000 0.000000 O\n0.256061 0.500000 0.500000 O\n0.747165 0.500000 0.500000 O\n0.997890 0.000000 0.500000 O\n0.502172 -0.000000 0.500000 O\n0.997890 0.500000 0.000000 O\n0.502172 0.500000 0.000000 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Na",
"Hf",
"Mg",
"O"
],
"chemical_system": "Hf-Mg-Na-O",
"density": 4.567968560598349,
"density_atomic": 0.08983872015249109,
"volume": 166.96586922141358,
"volume_molar": 6.7032797771140284,
"formula_full": "Na1 Hf1 Mg6 O7",
"formula_reduced": "NaHfMg6O7",
"formula_anonymous": "ABC6D7",
"energy": -94.44080387,
"energy_per_atom": -6.296053591333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.63180387,
"band_gap": 2.599800000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.8485116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:12.791000Z",
"spacegroup": 99
}
]
}